The function starts MAGIX using the Levenberg-Marquardt algorithm to fit experimental data with the myXCLASS program. Instead of the myXCLASSFit function the myXCLASSMapFit function fits a complete data cube. So, the myXCLASSMapFit function reads in the data cube(s), extracts the spectra for each pixel and, fits these spectra, separately using the Levenberg-Marquardt (or another) algorithm.
Input parameters:
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NumberIteration: max. number of iterations (default 50).
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AlgorithmXMLFile: only necessary, if the user wants to use another fit algorithm (than Levenberg-Marquardt) for fitting. Therefore, the path and name of a MAGIX xml-file describing settings for an algorithm or algorithm chain has to be given. (A relative path has to be defined relative to the current working directory!)
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MolfitsFileName: path and name of the extended molfit file, including the source size, the rotation temperature the column density, the velocity width, the velocity offset and the flag indicating if the current component is considered for core c or foreground f.
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experimentalData: This parameter offers two different possibility to send the experimental data to the myXCLASSMapFit function:
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path and name of and experimental xml-file suitable for MAGIX. Here, the xml-file contains the path and the name of each FITS or CASA image (IMAGE) file/directory given by the tag <FileNamesExpFiles>. NOTE, the names of a FITS file has to end with .fits whereas the name of a CASA image file/directory has to end with .image!! If XCLASS is used without CASA, CASA image files/directories can not be imported!! Please note, if more than one data cube is specified in the xml file, the data cubes must describe the same map, i.e. the right ascension and the declination has to be identical! The data cubes has to differ only in the frequency/velocity axis. So, it is possible to specify different units for the frequency axis for different data cubes.
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the parameter experimentalData defines the path and name of a FITS or CASA image (IMAGE) containing the data cube. (Please note, without using a MAGIX xml file, it is not possible to fit more than one data cube, simultaneously.)
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Please note, the myXCLASSMapFit function assumes, that the first three axes of the data cube(s) describe the right ascension, the declination, and the frequency, respectively. If the frequencies are not given in MHz, the FITS header has to contain the CUNIT3 command word which defines the unit of the frequency axis. For velocities, the header has to contain the command word RESTFRQ as well.
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regionFileName: the so-called region file (defined by the ds9 program or the CASA viewer). At the moment the shape of the region has to be rectangular. (Other formats and other shapes will be available soon).
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UsePreviousResults: (T/F) defines if the molfit file (described by the parameter MolfitsFileName) is used as initial guess for all pixels (F) or if the result for a previous pixel is used. Please note, that this parameter is valid only for so-called local optimization algorithm like Levenberg-Marquardt or Simulated annealing.
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Threshold: defines a threshold for a pixel. If the spectrum of a pixel has an max. intensity lower than the value defined by this parameter the pixel is not fitted (ignored). Please note, the value for the Threshold parameter has to be given in the same unit than the spectrum in the FITS file. NOTE, if parameter experimentalData defines the path and name of an experimental xml-file suitable for MAGIX the user can define different threshold values for each frequency range by using the tag <Threshold>. Please note, that the tag <Threshold> has to be given for each frequency range. If tag <Threshold> is defined in the xml file, the value of the input parameter Threshold is ignored.
The following parameters are needed, if the parameter experimentalData does NOT describe the path and name of a MAGIX xml-file:
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FreqMin: start frequency of simulated spectrum (default: 0). Please note, if no start frequency is given, or if start frequency is lower or equal to the end frequency, the myXCLASSMapFit function will use the max. frequency range defined in the FITS header. Additionally, the step size, i.e. the difference between two frequencies is taken from the FITS header.
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FreqMax: end frequency of simulated spectrum (default: 0).
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vLSR: velocity (local standard of rest) in km s-1 (default: 0) used in the calculation of the synthetic spectra, see description for myXCLASS function (S~ref{s:myXCLASS). Please note, for the myXCLASSMapFit function, XCLASS uses the user-defined lower and upper limits of a velocity offset parameter in the molfit file, if this parameter is fitted within a MAGIX run.) Please note, using a xml-file, the vLSR parameter can be defined for each obs. data file.
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TelescopeSize: for single dish observations (Inter_Flag = F): TelescopeSize describes the size of telescope (in m), (default: 1); for interferometric observations (Inter_Flag = T): TelescopeSize describes the interferometric beam FWHM size (in arcsec), (default: 1).
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Inter_Flag (T/F): defines, if single dish (F) or interferometric observations (T) are described, (default: F).
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t_back_flag (T/F): defines, if the user defined background temperature T_bg and temperature slope T_Slope given by the input parameters tBack and tslope describe the continuum contribution completely (t_back_flag = T) or not (t_back_flag = F) (default: T).
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tBack background temperature (in K), (default: 0).
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tslope temperature slope (dimensionless), (default: 0).
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nH_flag: (T/F), defines, if column density, spectral index for dust and kappa are given by the molfit file (F) or if nH_flag is set to T, the following three parameters define the hydrogen column density, spectral index for dust and kappa for all components (default: F):
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N_H: (has to be given only if nH_flag is set to T) Hydrogen column density (default: 0).
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beta_dust: (has to be given only if nH_flag is set to T) spectral index for dust (default: 0).
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kappa_1300: (has to be given only if nH_flag is set to T) kappa (default: 0.01).
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iso_flag: use isotopologues (T/F). If iso_flag is set to T isotopologues defined in the iso ratio file are used (default: F).
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IsoTableFileName (has to be given only if iso_flag is set to T): path and name of an ASCII file including the iso ratios between certain molecules. If no file name is given (default), the so-called iso-flag is set to F.
The following parameter is needed, to add a velocity axis:
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RestFreq: rest frequency in MHz (default: 0). (If this parameter is set to zero, the intensity is plotted against frequency (in MHz) otherwise against velocity (in km s-1).
Finally, the last parameter is needed to start the myXCLASSMapFit function on a cluster
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clusterdef: path and name of a file containing information for the cluster as described in the CASA cookbook
Output parameters:
- JobDir: absolute path of the job directory created for the current run.
Example:
- fit a small region of a data cube instead of a single spectrum
# In CASA: MolfitsFileName = "my_map-molecules.molfit" experimentalData = "my_observation__map.xml" AlgorithmXMLFile = "my_algorithm-settings.xml" regionFileName = "my_map-region.reg" UsePreviousResults = False Threshold = 0.0 clusterdef = "" JobDir = myXCLASSMapFit()
Output:
Start function myXCLASSMapFit: Creating job directory for current myXCLASS run: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/ .. done! All files of the current myXCLASSMapFit run are stored here! TotalNumberCores = 1 Analyze experimentalData parameter .. Analyze molfit parameter .. done! Analyze molfit file .. done! Check, if names of molecules in molfit file are included in myXCLASS database .. done! Import data form FITS file /home/tom/Dokumente/XCLASS-Tutorial/data/I16293_220GHzcorrected.ms.selfcube.image.fits .. done! Analyze region file .. Treating hour as 24 hr done! Total number of pixels = 294 Number of columns of region = 21 Number of rows of region = 14 Start MAGIX for pixel (1/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4771388889___0_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00868482] ExpDataY[1][LengthExpRange] = [ 0.09702205] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695503/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.507053928853385E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.507053928853385E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.507053928853385E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.507053928853385E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.507053928853385E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.507040406597086E-01 1.E+01 4.393032582891743E+01, 1.212164616300120E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.507040406597086E-01 1.E+02 4.393032582891743E+01, 1.212164616300120E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.507040406597086E-01 1.E+03 4.393032582891743E+01, 1.212164616300120E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 3.507040406597086E-01 1.E+04 4.393032582891743E+01, 1.212164616300120E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 3.507040406597086E-01 1.E+05 4.393032582891743E+01, 1.212164616300120E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4771388889___0_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (2/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4771388889___1_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00836579] ExpDataY[1][LengthExpRange] = [ 0.11366912] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697303/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.013190300529365E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.013190300529365E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.013190300529365E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.013190300529365E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.013190300529365E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.013180155845531E-01 1.E+01 5.829663463966937E+01, 1.260292257868899E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.013180155845531E-01 1.E+02 5.829663463966937E+01, 1.260292257868899E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.013180155845531E-01 1.E+03 5.829663463966937E+01, 1.260292257868899E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.013180155845531E-01 1.E+04 5.829663463966937E+01, 1.260292257868899E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 4.013180155845531E-01 1.E+05 5.829663463966937E+01, 1.260292257868899E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4771388889___1_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (3/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4771388889___2_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00797039] ExpDataY[1][LengthExpRange] = [ 0.13358023] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699588/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.919257570794762E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.919257570794762E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.919257570794762E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.919257570794762E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.919252192255780E-01 1.E+00 1.776840149903335E+01, 1.124521280613255E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 6 4.919252192255780E-01 1.E+01 1.776840149903335E+01, 1.124521280613255E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 7 4.919252192255780E-01 1.E+02 1.776840149903335E+01, 1.124521280613255E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 8 4.919252192255780E-01 1.E+03 1.776840149903335E+01, 1.124521280613255E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 9 4.919252192255780E-01 1.E+04 1.776840149903335E+01, 1.124521280613255E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 10 4.919252192255780E-01 1.E+05 1.776840149903335E+01, 1.124521280613255E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4771388889___2_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (4/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4771388889___3_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00711075] ExpDataY[1][LengthExpRange] = [ 0.15486931] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691255/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.351559607561504E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.351559607561504E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.351559607561504E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.351559607561504E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.351559607561504E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.351556434897234E-01 1.E+01 1.077697422481763E+02, 1.426028915280093E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.351556434897234E-01 1.E+02 1.077697422481763E+02, 1.426028915280093E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.351554501523968E-01 1.E+01 1.105449772216404E+02, 1.433909286416569E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.351554501523968E-01 1.E+02 1.105449772216404E+02, 1.433909286416569E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 6.351552764915763E-01 1.E+01 1.125457424554037E+02, 1.439278484353587E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4771388889___3_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (5/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4771388889___4_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00549167] ExpDataY[1][LengthExpRange] = [ 0.17445073] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694329/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.434067155297269E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.434067155297269E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.434067155297269E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.434067155297269E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.434067155297269E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.432144066699385E-01 1.E+01 1.476254461232071E+02, 1.559546930762292E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.422494350033969E-01 1.E+00 1.479184563176865E+02, 1.559954868806627E+01, 7.884351025141752E+00, -4.037227871432468E-01 8 8.422494350033969E-01 1.E+01 1.479184563176865E+02, 1.559954868806627E+01, 7.884351025141752E+00, -4.037227871432468E-01 9 8.417559511320205E-01 1.E+00 1.548810249015328E+02, 1.569601273790101E+01, 7.884351025141752E+00, -6.567900225745126E-01 10 8.412354694088497E-01 1.E-01 1.799580787569674E+02, 1.600816180638056E+01, 7.884351025141752E+00, -1.960513797697561E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4771388889___4_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (6/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4771388889___5_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00311108] ExpDataY[1][LengthExpRange] = [ 0.18894801] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691649/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.126303200095583E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.126303200095583E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.126303200095583E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.126303200095583E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.126303200095583E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.126303200095583E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.126286934095044E+00 1.E+02 1.097872400734222E+02, 1.432787600329624E+01, 5.000000000000000E+00, -1.697420074728902E+00 8 1.123296461532108E+00 1.E+01 1.633100705205048E+02, 1.578631558452879E+01, 5.000000000000000E+00, -1.697420074728902E+00 9 1.122539024609843E+00 1.E+00 1.645633783286534E+02, 1.580009034276122E+01, 5.204328588980929E+00, -2.103528114189733E+00 10 1.122085343455979E+00 1.E-01 1.712722949920618E+02, 1.587250423852795E+01, 5.366639376081494E+00, -2.103528114189733E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4771388889___5_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (7/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4771388889___6_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00032566] ExpDataY[1][LengthExpRange] = [ 0.19583481] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698668/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.486104556774002E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.486104556774002E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.486104556774002E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.486104556774002E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.486104556774002E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.486104556774002E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.486060288115404E+00 1.E+02 1.156000305124347E+02, 1.452260653612941E+01, 5.000000000000000E+00, -1.362219633190895E+00 8 1.484971849543986E+00 1.E+01 1.470890486544671E+02, 1.528739167594083E+01, 7.373860638369514E+00, -1.362219633190895E+00 9 1.480407056548003E+00 1.E+00 1.775029477756305E+02, 1.571443589616927E+01, 7.373860638369514E+00, -2.305881557647568E+00 10 1.478583703546454E+00 1.E-01 1.775029477756305E+02, 1.591665830046865E+01, 7.373860638369514E+00, -2.305881557647568E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4771388889___6_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (8/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4771388889___7_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0022685] ExpDataY[1][LengthExpRange] = [ 0.19429799] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698683/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.911608420309824E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.911608420309824E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.911608420309824E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.911608420309824E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.911608420309824E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.911608420309824E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.911491863706537E+00 1.E+02 1.216961026980076E+02, 1.472682710778096E+01, 5.000000000000000E+00, -9.703704765924508E-01 8 1.910677905188443E+00 1.E+01 1.399143110361852E+02, 1.512108406353370E+01, 5.000000000000000E+00, -2.865086197667425E+00 9 1.906010290447144E+00 1.E+00 1.399143110361852E+02, 1.595326488175634E+01, 5.000000000000000E+00, -2.865086197667425E+00 10 1.902989933634504E+00 1.E-01 1.629418948140761E+02, 1.631581654405010E+01, 3.740738290559483E+00, -2.865086197667425E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4771388889___7_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (9/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4771388889___8_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00409942] ExpDataY[1][LengthExpRange] = [ 0.1854204] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698039/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.372050980316141E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.372050980316141E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.372050980316141E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.372050980316141E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.372050980316141E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.372050980316141E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.371769938322921E+00 1.E+02 1.275585640980520E+02, 1.492322163573269E+01, 5.000000000000000E+00, -5.531199332389274E-01 8 2.371137581235699E+00 1.E+01 1.385701842859286E+02, 1.513748380322546E+01, 7.534419639430785E+00, -1.145636808625776E+00 9 2.357807667552499E+00 1.E+00 1.385701842859286E+02, 1.645734528601174E+01, 7.534419639430785E+00, -1.854729552324464E+00 10 2.354262698771417E+00 1.E-01 1.485909863866558E+02, 1.661856197534804E+01, 7.534419639430785E+00, -2.218097804835002E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4771388889___8_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (10/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4771388889___9_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00490896] ExpDataY[1][LengthExpRange] = [ 0.17159606] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695668/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.814354650992264E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.814354650992264E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.814354650992264E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.814354650992264E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.814354650992264E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.814353066086053E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.736746120194118E+00 7 2.814353066086053E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.736746120194118E+00 8 2.814353066086053E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.736746120194118E+00 9 2.812728198761290E+00 1.E+02 1.395109306287518E+02, 1.532363014252341E+01, 6.283674578559761E+00, -1.736746120194118E+00 10 2.811901835224554E+00 1.E+01 1.450997336333699E+02, 1.541226809509319E+01, 6.557244341589063E+00, -1.949714278796536E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4771388889___9_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (11/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4771388889___10_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00492812] ExpDataY[1][LengthExpRange] = [ 0.15546058] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692886/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.168397223342087E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.168397223342087E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.168397223342087E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.168397223342087E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.168397223342087E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.168396881119036E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.034682906955351E-01 7 3.168396881119036E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.034682906955351E-01 8 3.168396881119036E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.034682906955351E-01 9 3.167102787002012E+00 1.E+02 1.380710835118035E+02, 1.527539472061580E+01, 5.000000000000000E+00, 7.034682906955351E-01 10 3.166308197571814E+00 1.E+01 1.429151345540664E+02, 1.535407357266470E+01, 5.968653726370833E+00, 8.992764003011227E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4771388889___10_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (12/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4771388889___11_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00484015] ExpDataY[1][LengthExpRange] = [ 0.13885378] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696945/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.362645229667679E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.362645229667679E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.362645229667679E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.362645229667679E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.362645229667679E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.362644725243672E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 8.780641648542867E-01 7 3.362644725243672E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 8.780641648542867E-01 8 3.362644725243672E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 8.780641648542867E-01 9 3.360694104071740E+00 1.E+02 1.410550449982198E+02, 1.537535847936573E+01, 5.000000000000000E+00, 8.780641648542867E-01 10 3.359881554401768E+00 1.E+01 1.448912351716516E+02, 1.543467908392571E+01, 5.641346649201035E+00, 1.041530535051968E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4771388889___11_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (13/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4771388889___12_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00552685] ExpDataY[1][LengthExpRange] = [ 0.12230799] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697960/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.346510742147699E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.346510742147699E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.346510742147699E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.346510742147699E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.346510742147699E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.346509219398336E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.899518875989443E+00 7 3.346509219398336E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.899518875989443E+00 8 3.346509219398336E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.899518875989443E+00 9 3.342876807649817E+00 1.E+02 1.457345039182906E+02, 1.553212204443656E+01, 5.364861523828906E+00, -1.899518875989443E+00 10 3.342123320454249E+00 1.E+01 1.485666714059536E+02, 1.557273732642741E+01, 5.435525282074200E+00, -2.006181477268172E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4771388889___12_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (14/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4771388889___13_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00769282] ExpDataY[1][LengthExpRange] = [ 0.10528131] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697561/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.110434151259353E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.110434151259353E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.110434151259353E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.110434151259353E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.110434151259353E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.110434151259353E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.109222086072152E+00 1.E+02 1.372203497642055E+02, 1.524689485965265E+01, 5.000000000000000E+00, -7.829332743401596E-01 8 3.108541449900332E+00 1.E+01 1.426687764428405E+02, 1.533665342847024E+01, 5.500138649902951E+00, -9.814739023632539E-01 9 3.093379649991342E+00 1.E+00 1.814917487666696E+02, 1.592151424194498E+01, 5.500138649902951E+00, -2.307599376996214E+00 10 3.087085702489629E+00 1.E-01 1.814917487666696E+02, 1.606169367711177E+01, 7.942701452312138E+00, -2.307599376996214E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4771388889___13_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (15/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4771388889___14_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01152426] ExpDataY[1][LengthExpRange] = [ 0.08697191] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691086/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.693845815955968E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.693845815955968E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.693845815955968E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.693845815955968E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.693845815955968E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.693845815955968E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.693087601607799E+00 1.E+02 1.329787357348043E+02, 1.510479928692029E+01, 5.000000000000000E+00, -1.630260936183616E+00 8 2.692262321577821E+00 1.E+01 1.416316168639698E+02, 1.525796337598054E+01, 4.945899864816456E+00, -2.080914711894872E+00 9 2.679509229511044E+00 1.E+00 1.852087756862677E+02, 1.592561516565864E+01, 4.280874263816374E+00, -2.080914711894872E+00 10 2.676253767721653E+00 1.E-01 1.852087756862677E+02, 1.597345068487899E+01, 5.409045636492558E+00, -2.658160842141415E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4771388889___14_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (16/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4771388889___15_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01653201] ExpDataY[1][LengthExpRange] = [ 0.06725388] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692947/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.175361573311051E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.175361573311051E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.175361573311051E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.175361573311051E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.175361573311051E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.175361573311051E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.175005042650469E+00 1.E+02 1.266877004746091E+02, 1.489404737904356E+01, 5.000000000000000E+00, -2.621272649310514E+00 8 2.173652690738826E+00 1.E+01 1.435797311276747E+02, 1.522787144358123E+01, 3.189638805294559E+00, -2.621272649310514E+00 9 2.166241440434502E+00 1.E+00 1.748710804257713E+02, 1.569247051185820E+01, 2.319252562978407E+00, -2.621272649310514E+00 10 2.163243487581048E+00 1.E-01 1.867395775723638E+02, 1.580335909525921E+01, 3.075498013558077E+00, -2.690403082264792E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4771388889___15_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (17/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4771388889___16_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02165602] ExpDataY[1][LengthExpRange] = [ 0.04721986] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694591/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.647407464761365E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.647407464761365E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.647407464761365E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.647407464761365E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.647407464761365E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.647407464761365E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.647348099123516E+00 1.E+02 1.189241069606166E+02, 1.463396425013347E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.646712749521853E+00 1.E+01 1.375206451497475E+02, 1.505781140538993E+01, 5.000000000000000E+00, -2.451218703869214E+00 9 1.641490549868238E+00 1.E+00 1.375206451497475E+02, 1.605830949179214E+01, 5.000000000000000E+00, -2.451218703869214E+00 10 1.637343213539578E+00 1.E-01 1.539999825875618E+02, 1.632819519059971E+01, 4.215910291632914E+00, -2.451218703869214E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4771388889___16_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (18/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4771388889___17_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02560071] ExpDataY[1][LengthExpRange] = [ 0.02902859] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698408/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.186082288629862E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.186082288629862E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.186082288629862E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.186082288629862E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.186082288629862E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.186082288629862E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.186073233590051E+00 1.E+02 1.105459273977704E+02, 1.435329227256052E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.185857237197493E+00 1.E+01 1.380358167700049E+02, 1.509097598979273E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 1.185413736505852E+00 1.E+00 1.558391875377595E+02, 1.538037519144443E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 1.185085801278857E+00 1.E-01 1.558391875377595E+02, 1.580439158905125E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4771388889___17_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (19/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4771388889___18_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02727532] ExpDataY[1][LengthExpRange] = [ 0.01512066] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699943/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.310644024008985E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.310644024008985E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.310644024008985E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.310644024008985E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.310644024008985E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.310462053152593E-01 1.E+01 1.257762036698608E+02, 1.486351170984283E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.310208712761310E-01 1.E+00 1.376116849134944E+02, 1.510126708841632E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 8.310208712761310E-01 1.E+01 1.376116849134944E+02, 1.510126708841632E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 8.310129597431553E-01 1.E+00 1.413185926265317E+02, 1.516194968041855E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 8.310129597431553E-01 1.E+01 1.413185926265317E+02, 1.516194968041855E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4771388889___18_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (20/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4771388889___19_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02617069] ExpDataY[1][LengthExpRange] = [ 0.00719496] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695256/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.846384760503995E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.846384760503995E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.846384760503995E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.846384760503995E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.846384760503995E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.846375072779549E-01 1.E+01 5.967788378402690E+01, 1.264919464152561E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.846375072779549E-01 1.E+02 5.967788378402690E+01, 1.264919464152561E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.846375072779549E-01 1.E+03 5.967788378402690E+01, 1.264919464152561E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.846375072779549E-01 1.E+04 5.967788378402690E+01, 1.264919464152561E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 5.846375072779549E-01 1.E+05 5.967788378402690E+01, 1.264919464152561E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4771388889___19_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (21/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4771388889___20_-_0//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02253175] ExpDataY[1][LengthExpRange] = [ 0.00545778] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692305/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.261994737554365E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.261994737554365E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.261994737554365E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.261994737554365E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.261994737554365E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.261973901922844E-01 1.E+01 1.232355577525088E+01, 1.106280793147772E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 7 4.261973901922844E-01 1.E+02 1.232355577525088E+01, 1.106280793147772E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 8 4.261973901922844E-01 1.E+03 1.232355577525088E+01, 1.106280793147772E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 9 4.261973901922844E-01 1.E+04 1.232355577525088E+01, 1.106280793147772E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! 10 4.261973901922844E-01 1.E+05 1.232355577525088E+01, 1.106280793147772E+01, 5.000000000000000E+00, 0.000000000000000E+00 Using Singular Value Decomposition! Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4771388889___20_-_0/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (22/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4770833333___0_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00228756] ExpDataY[1][LengthExpRange] = [ 0.22469174] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698573/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.880583744933462E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.880583744933462E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.880583744933462E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.880583744933462E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.880583744933462E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.880555652715237E-01 1.E+01 1.156947393447585E+02, 1.452577935014791E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.880475987440419E-01 1.E+00 1.460319195824556E+02, 1.526124129290861E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.880475987440419E-01 1.E+01 1.460319195824556E+02, 1.526124129290861E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.879051144039239E-01 1.E+00 1.462427665837634E+02, 1.526425252439648E+01, 5.000000000000000E+00, -8.070714066912662E-01 10 5.879051144039239E-01 1.E+01 1.462427665837634E+02, 1.526425252439648E+01, 5.000000000000000E+00, -8.070714066912662E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770833333___0_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (23/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4770833333___1_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00246219] ExpDataY[1][LengthExpRange] = [ 0.27893912] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692507/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.387002671933803E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.387002671933803E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.387002671933803E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.387002671933803E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.387002671933803E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.387002671933803E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.386930705507990E-01 1.E+02 1.064197365019360E+02, 1.421506344394011E+01, 5.000000000000000E+00, -1.605115128793724E+00 8 8.380574612971674E-01 1.E+01 1.678894743921195E+02, 1.600998075406782E+01, 5.000000000000000E+00, -1.605115128793724E+00 9 8.367501479060486E-01 1.E+00 1.664647633255993E+02, 1.599531816685014E+01, 5.355227342856241E+00, -1.818329535081738E+00 10 8.353372093001059E-01 1.E-01 1.645027438351939E+02, 1.597471403230277E+01, 7.096672527361372E+00, -1.818329535081738E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770833333___1_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (24/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4770833333___2_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00216965] ExpDataY[1][LengthExpRange] = [ 0.33776914] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698910/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.260524178900762E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.260524178900762E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.260524178900762E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.260524178900762E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.260524178900762E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.260524178900762E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.260497297184743E+00 1.E+02 1.131622644861963E+02, 1.444094051289698E+01, 5.000000000000000E+00, -1.338899651645920E+00 8 1.259409253700097E+00 1.E+01 1.495091910142019E+02, 1.536676591067858E+01, 5.000000000000000E+00, -1.338899651645920E+00 9 1.257498429925805E+00 1.E+00 1.614937688499323E+02, 1.552878470039244E+01, 6.665236673635663E+00, -2.821086586121081E+00 10 1.253082930488034E+00 1.E-01 1.614937688499323E+02, 1.607636068434120E+01, 6.665236673635663E+00, -2.821086586121081E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770833333___2_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (25/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4770833333___3_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00103075] ExpDataY[1][LengthExpRange] = [ 0.39691983] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694297/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.921413648340233E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.921413648340233E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.921413648340233E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.921413648340233E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.921413648340233E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.921413648340233E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.921290193842105E+00 1.E+02 1.220916062882063E+02, 1.474007661720853E+01, 5.000000000000000E+00, -9.441284993173763E-01 8 1.920507983207140E+00 1.E+01 1.396342395311431E+02, 1.511694874025871E+01, 5.000000000000000E+00, -2.671848448316612E+00 9 1.915689679655508E+00 1.E+00 1.396342395311431E+02, 1.597010216674074E+01, 2.045638383978988E+00, -2.671848448316612E+00 10 1.912539403822787E+00 1.E-01 1.487882745289789E+02, 1.611489783916627E+01, 2.937581161752435E+00, -2.778674302089282E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770833333___3_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (26/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4770833333___4_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00121203] ExpDataY[1][LengthExpRange] = [ 0.45084897] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693107/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.891921572908194E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.891921572908194E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.891921572908194E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.891921572908194E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.891921572908194E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.891921572908194E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.891250711645128E+00 1.E+02 1.333293648950943E+02, 1.511654549975297E+01, 5.000000000000000E+00, -4.449364410046321E-01 8 2.890547942677958E+00 1.E+01 1.404395430932177E+02, 1.524164852666752E+01, 6.418812294547192E+00, -6.959453331811313E-01 9 2.881518471209517E+00 1.E+00 1.404395430932177E+02, 1.616063950208944E+01, 6.418812294547192E+00, -1.683331714735073E+00 10 2.881518471209517E+00 1.E+01 1.404395430932177E+02, 1.616063950208944E+01, 6.418812294547192E+00, -1.683331714735073E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770833333___4_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (27/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4770833333___5_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00450761] ExpDataY[1][LengthExpRange] = [ 0.49389111] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699232/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.226964483033212E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.226964483033212E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.226964483033212E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.226964483033212E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.226964483033212E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.226962984578872E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.334167867244594E+00 7 4.226962984578872E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.334167867244594E+00 8 4.226962984578872E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.334167867244594E+00 9 4.218079096548236E+00 1.E+02 1.530756988146350E+02, 1.577805460574873E+01, 5.000000000000000E+00, 1.334167867244594E+00 10 4.217017020107400E+00 1.E+01 1.544569779781862E+02, 1.579572396231578E+01, 5.208862863124406E+00, 1.417608463262588E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770833333___5_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (28/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4770833333___6_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00844818] ExpDataY[1][LengthExpRange] = [ 0.5215923] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694977/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.937361319224694E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.937361319224694E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.937361319224694E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.937361319224694E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.937361319224694E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.937361319224694E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.914471946581531E+00 1.E+02 1.612426474456219E+02, 1.605165032397816E+01, 5.000000000000000E+00, 7.687143274479968E-01 8 5.913264833819462E+00 1.E+01 1.618637143291493E+02, 1.605868273638675E+01, 5.133760495248443E+00, 7.952223692121493E-01 9 5.900990811139103E+00 1.E+00 1.676239619609916E+02, 1.612331856038660E+01, 6.435383365117664E+00, 1.049262659433381E+00 10 5.863298281065163E+00 1.E-01 1.676239619609916E+02, 1.647642718058816E+01, 6.435383365117664E+00, 2.653031163003130E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770833333___6_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (29/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4770833333___7_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01239982] ExpDataY[1][LengthExpRange] = [ 0.53171287] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691022/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.956456533353187E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.956456533353187E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.956456533353187E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.956456533353187E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.956456533353187E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.956456533353187E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.892063153812254E+00 1.E+02 1.762143493383772E+02, 1.655320762518566E+01, 5.000000000000000E+00, 1.416586974676390E+00 8 7.890118707912340E+00 1.E+01 1.761238672024571E+02, 1.655237856152511E+01, 5.049566985398978E+00, 1.427288437480332E+00 9 7.875387286730943E+00 1.E+00 1.755605222854718E+02, 1.654721152542432E+01, 5.499960298802919E+00, 1.527275273913852E+00 10 7.862841622952473E+00 1.E-01 1.783547355872565E+02, 1.657307295564671E+01, 5.499960298802919E+00, 2.150505806205522E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770833333___7_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (30/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4770833333___8_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01576195] ExpDataY[1][LengthExpRange] = [ 0.52451262] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693303/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.011498378539173E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.011498378539173E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.011498378539173E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.011498378539173E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.011498378539173E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.011498378539173E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.011497887626875E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.007523558151493E+00 8 1.011497887626875E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.007523558151493E+00 9 1.011497887626875E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.007523558151493E+00 10 1.011487155129647E+01 1.E+03 1.111680712654907E+02, 1.437413431713655E+01, 5.281685237563662E+00, 2.007523558151493E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770833333___8_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (31/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4770833333___9_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0182363] ExpDataY[1][LengthExpRange] = [ 0.50224946] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697705/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.214313698971594E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.214313698971594E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.214313698971594E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.214313698971594E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.214313698971594E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.214313698971594E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.214313016381067E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.437168079492177E+00 8 1.214313016381067E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.437168079492177E+00 9 1.214313016381067E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.437168079492177E+00 10 1.214295001629602E+01 1.E+03 1.131935842184079E+02, 1.444198970340511E+01, 4.272438226936084E+00, 2.437168079492177E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770833333___9_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (32/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4770833333___10_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01997199] ExpDataY[1][LengthExpRange] = [ 0.46816878] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697479/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.371452162382734E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.371452162382734E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.371452162382734E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.371452162382734E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.371452162382734E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.371452162382734E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.371451426423799E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.583351106662379E+00 8 1.371451426423799E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.583351106662379E+00 9 1.371451426423799E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.583351106662379E+00 10 1.371427747550162E+01 1.E+03 1.142880127409432E+02, 1.447865344441498E+01, 3.911211590400127E+00, 2.583351106662379E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770833333___10_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (33/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4770833333___11_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02150475] ExpDataY[1][LengthExpRange] = [ 0.42547803] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696155/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.452854429181500E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.452854429181500E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.452854429181500E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.452854429181500E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.452854429181500E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.452854429181500E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.452853816452366E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.339792855891245E+00 8 1.452853816452366E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.339792855891245E+00 9 1.452853816452366E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.339792855891245E+00 10 1.452831358368036E+01 1.E+03 1.141890757545862E+02, 1.447533902248357E+01, 4.454848887529761E+00, 2.339792855891245E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770833333___11_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (34/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4770833333___12_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02350203] ExpDataY[1][LengthExpRange] = [ 0.37675647] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691929/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.440422103432144E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.440422103432144E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.440422103432144E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.440422103432144E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.440422103432144E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.440422103432144E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.440421782096689E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.655625759026065E+00 8 1.440421782096689E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.655625759026065E+00 9 1.440421782096689E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.655625759026065E+00 10 1.440403799865173E+01 1.E+03 1.128694836647275E+02, 1.443113222878528E+01, 5.845833690833317E+00, 2.625774458699122E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770833333___12_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (35/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4770833333___13_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02641866] ExpDataY[1][LengthExpRange] = [ 0.32399254] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696515/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.334550620628804E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.334550620628804E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.334550620628804E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.334550620628804E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.334550620628804E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.334550620628804E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.334550584066079E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 5.636271429075290E-01 8 1.334550584066079E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 5.636271429075290E-01 9 1.334550584066079E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 5.636271429075290E-01 10 1.334539075616886E+01 1.E+03 1.110665782396460E+02, 1.437073427119106E+01, 6.833605372163495E+00, 9.176177722408591E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770833333___13_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (36/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4770833333___14_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03021684] ExpDataY[1][LengthExpRange] = [ 0.26908728] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694131/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.154653428863021E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.154653428863021E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.154653428863021E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.154653428863021E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.154653428863021E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.154653428863021E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.154653364468369E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -8.168074768970468E-01 8 1.154653364468369E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -8.168074768970468E-01 9 1.154653364468369E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -8.168074768970468E-01 10 1.154644845126195E+01 1.E+03 1.101404227742484E+02, 1.433970773921383E+01, 5.888623709510330E+00, -1.200926152550948E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770833333___14_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (37/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4770833333___15_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03428335] ExpDataY[1][LengthExpRange] = [ 0.2144114] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691324/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.331675108851456E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.331675108851456E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.331675108851456E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.331675108851456E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.331675108851456E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.331675108851456E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.331675108851456E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.331621153234968E+00 1.E+03 1.084336385422813E+02, 1.428252986764727E+01, 6.473332688957806E+00, -2.307737705561356E-01 9 9.325635710691412E+00 1.E+02 1.482429326152358E+02, 1.539762465807314E+01, 6.473332688957806E+00, -1.015263689165845E+00 10 9.320724647096167E+00 1.E+01 1.578522226981876E+02, 1.553011407692598E+01, 6.857281457061680E+00, -1.189220104998626E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770833333___15_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (38/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4770833333___16_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03759572] ExpDataY[1][LengthExpRange] = [ 0.16298699] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691106/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.055734438776776E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.055734438776776E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.055734438776776E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.055734438776776E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.055734438776776E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.055734438776776E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.018406566366373E+00 1.E+02 1.675789387658995E+02, 1.626391829137500E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.017624876829855E+00 1.E+01 1.677701006279113E+02, 1.626589420557178E+01, 5.071976719298238E+00, -1.013905056562709E-02 9 7.010214871405347E+00 1.E+00 1.696591950050863E+02, 1.628536761009153E+01, 5.763829506231709E+00, -1.040645687107096E-01 10 7.000066237470179E+00 1.E-01 1.845624430791946E+02, 1.643495438550504E+01, 5.763829506231709E+00, -6.498504121093460E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770833333___16_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (39/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4770833333___17_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03908176] ExpDataY[1][LengthExpRange] = [ 0.11808788] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692207/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.007458325434761E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.007458325434761E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.007458325434761E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.007458325434761E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.007458325434761E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.007458325434761E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.001061662093470E+00 1.E+02 1.503154953600304E+02, 1.568558683792898E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.000104210390460E+00 1.E+01 1.520914049021955E+02, 1.570928880466239E+01, 5.253412972447669E+00, -8.105728573066742E-02 9 4.987317568139409E+00 1.E+00 1.676399940546746E+02, 1.591121095601719E+01, 7.679811910966750E+00, -8.220521503489654E-01 10 4.956795066454191E+00 1.E-01 1.676399940546746E+02, 1.652053169427840E+01, 7.679811910966750E+00, -8.220521503489654E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770833333___17_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (40/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4770833333___18_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03803134] ExpDataY[1][LengthExpRange] = [ 0.08239445] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695066/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.354035170919730E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.354035170919730E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.354035170919730E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.354035170919730E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.354035170919730E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.354035170919730E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.353300874267303E+00 1.E+02 1.341139562757121E+02, 1.514282955580605E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.352514175555081E+00 1.E+01 1.406521764043092E+02, 1.525633831048008E+01, 6.300940795075190E+00, -5.890859785310710E-01 9 3.343397564606813E+00 1.E+00 1.406521764043092E+02, 1.616421825255092E+01, 6.300940795075190E+00, -5.890859785310710E-01 10 3.343397564606813E+00 1.E+01 1.406521764043092E+02, 1.616421825255092E+01, 6.300940795075190E+00, -5.890859785310710E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770833333___18_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (41/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4770833333___19_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03439442] ExpDataY[1][LengthExpRange] = [ 0.05711491] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699135/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.139027064100880E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.139027064100880E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.139027064100880E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.139027064100880E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.139027064100880E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.139027064100880E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.138949576125166E+00 1.E+02 1.203351962734198E+02, 1.468123622980656E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.138619069834276E+00 1.E+01 1.374219659872756E+02, 1.506048620155902E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 2.135506667616177E+00 1.E+00 1.762136914034456E+02, 1.569754347548236E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 2.125037644370283E+00 1.E-01 1.762136914034456E+02, 1.584947012941596E+01, 5.000000000000000E+00, -2.573824039201188E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770833333___19_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (42/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4770833333___20_-_1//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02884423] ExpDataY[1][LengthExpRange] = [ 0.04153888] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697845/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.318161785353605E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.318161785353605E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.318161785353605E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.318161785353605E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.318161785353605E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.318161785353605E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.318154509856542E+00 1.E+02 1.097632600019636E+02, 1.432707263213547E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.317955876877493E+00 1.E+01 1.378119477762428E+02, 1.509174051964750E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 1.317582992581198E+00 1.E+00 1.547078379651406E+02, 1.536741052087951E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 1.317364675999722E+00 1.E-01 1.547078379651406E+02, 1.584527746186800E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770833333___20_-_1/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (43/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4770277778___0_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0045046] ExpDataY[1][LengthExpRange] = [ 0.44273392] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699959/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.408492231972646E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.408492231972646E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.408492231972646E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.408492231972646E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.408492231972646E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.408492231972646E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.408369501829180E+00 1.E+02 1.225506021909271E+02, 1.475545313610899E+01, 5.000000000000000E+00, -6.922884075610172E-01 8 1.407857176028685E+00 1.E+01 1.381950525044609E+02, 1.508871573673223E+01, 7.279532991672505E+00, -1.527919011216264E+00 9 1.401472440319995E+00 1.E+00 1.381950525044609E+02, 1.622514209534902E+01, 7.279532991672505E+00, -1.527919011216264E+00 10 1.397270890363056E+00 1.E-01 1.545645359039476E+02, 1.649019810806340E+01, 7.279532991672505E+00, -2.709799762443661E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4770277778___0_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (44/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4770277778___1_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00499163] ExpDataY[1][LengthExpRange] = [ 0.56383636] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696705/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.399802937640903E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.399802937640903E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.399802937640903E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.399802937640903E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.399802937640903E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.399802003534626E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.633232271211896E+00 7 2.399802003534626E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.633232271211896E+00 8 2.399802003534626E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.633232271211896E+00 9 2.397979001359393E+00 1.E+02 1.402131117355202E+02, 1.534715346128694E+01, 6.820895673571497E+00, -1.633232271211896E+00 10 2.397030443216976E+00 1.E+01 1.460749454640739E+02, 1.543905453579485E+01, 7.161497902600435E+00, -1.768192387744127E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4770277778___1_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (45/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4770277778___2_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00630779] ExpDataY[1][LengthExpRange] = [ 0.69422466] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691529/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.058416197845694E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.058416197845694E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.058416197845694E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.058416197845694E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.058416197845694E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.058416197845694E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.048279097677707E+00 1.E+02 1.540089387047206E+02, 1.580931851917160E+01, 5.000000000000000E+00, 5.593384560783136E-01 8 4.047355822748604E+00 1.E+01 1.553066830234573E+02, 1.582568516104227E+01, 5.171171488822123E+00, 5.871633918796619E-01 9 4.036675409229490E+00 1.E+00 1.665777967061373E+02, 1.596506945211108E+01, 6.865065370587057E+00, 8.535971139386505E-01 10 4.008712359407638E+00 1.E-01 1.665777967061373E+02, 1.645212213444617E+01, 6.865065370587057E+00, 2.129933737105820E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4770277778___2_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (46/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4770277778___3_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00891849] ExpDataY[1][LengthExpRange] = [ 0.82574637] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691546/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.656324085629509E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.656324085629509E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.656324085629509E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.656324085629509E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.656324085629509E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.656324085629509E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.596457790694438E+00 1.E+02 1.764371885782266E+02, 1.656067281063278E+01, 5.000000000000000E+00, 1.454977866316886E+00 8 6.594840918822537E+00 1.E+01 1.763311887440469E+02, 1.655970439940351E+01, 5.043664576087630E+00, 1.462957711980206E+00 9 6.582856789912365E+00 1.E+00 1.756086817689050E+02, 1.655309486283944E+01, 5.437151608468245E+00, 1.537232853167482E+00 10 6.547683714753563E+00 1.E-01 1.769648264944296E+02, 1.656564596678326E+01, 7.784047129988330E+00, 1.986309907724605E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4770277778___3_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (47/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4770277778___4_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01314051] ExpDataY[1][LengthExpRange] = [ 0.94830284] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696911/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.046598569013687E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.046598569013687E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.046598569013687E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.046598569013687E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.046598569013687E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.046598569013687E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.046597974695769E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.485432132098633E+00 8 1.046597974695769E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.485432132098633E+00 9 1.046597974695769E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.485432132098633E+00 10 1.046580834301642E+01 1.E+03 1.129219222299946E+02, 1.443288892788107E+01, 4.023891824143647E+00, 2.485432132098633E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4770277778___4_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (48/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4770277778___5_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01893722] ExpDataY[1][LengthExpRange] = [ 1.05140043] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696909/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.567500378730603E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.567500378730603E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.567500378730603E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.567500378730603E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.567500378730603E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.567500378730603E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.567500378730603E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.567480000896342E+01 1.E+03 1.134060114734016E+02, 1.444910611857617E+01, 6.913686868540550E+00, 3.614354719276172E-01 9 1.566395391641189E+01 1.E+02 1.509102544614618E+02, 1.539983459032311E+01, 6.913686868540550E+00, 1.845500098908582E+00 10 1.564626183815994E+01 1.E+01 1.673319087963650E+02, 1.561706918517593E+01, 6.610335457894267E+00, 2.204507060973538E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4770277778___5_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (49/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4770277778___6_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02585887] ExpDataY[1][LengthExpRange] = [ 1.12596209] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694726/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.226666569535488E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.226666569535488E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.226666569535488E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.226666569535488E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.226666569535488E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.226666569535488E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.226666569535488E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.226625205102053E+01 1.E+03 1.166535581549622E+02, 1.455790007922254E+01, 7.192356077648020E+00, 4.786379494289691E-01 9 2.225483655806909E+01 1.E+02 1.500371861714636E+02, 1.535240056231896E+01, 7.192356077648020E+00, 1.728992286893092E+00 10 2.222015343237923E+01 1.E+01 1.738118453039032E+02, 1.567118970586514E+01, 6.689951227453611E+00, 2.205982452850603E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4770277778___6_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (50/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4770277778___7_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0331656] ExpDataY[1][LengthExpRange] = [ 1.16585662] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694965/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.990059029009857E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.990059029009857E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.990059029009857E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.990059029009857E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.990059029009857E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.990059029009857E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.990059029009857E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.989981477821944E+01 1.E+03 1.198620791150062E+02, 1.466538666441206E+01, 7.442533562749317E+00, 5.925048302200095E-01 9 2.988858890312643E+01 1.E+02 1.486058146188425E+02, 1.530904539405771E+01, 7.839253431016878E+00, 1.578416471555390E+00 10 2.981560913569219E+01 1.E+01 1.830423970865322E+02, 1.578121317881442E+01, 6.878840042774659E+00, 2.165112985462937E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4770277778___7_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (51/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4770277778___8_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04008079] ExpDataY[1][LengthExpRange] = [ 1.16869812] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694760/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.785292358543136E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.785292358543136E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.785292358543136E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.785292358543136E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.785292358543136E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.785292358543136E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.785292358543136E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.785161198898705E+01 1.E+03 1.227648174159098E+02, 1.476262942252163E+01, 7.639135296796509E+00, 6.908222850865319E-01 9 3.784053298658927E+01 1.E+02 1.473356016391045E+02, 1.528398728827113E+01, 7.651141625253785E+00, 1.453838793279060E+00 10 3.772229051914881E+01 1.E+01 1.888574360183841E+02, 1.586474885593327E+01, 6.752894862026231E+00, 2.219478183797358E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4770277778___8_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (52/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4770277778___9_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04605695] ExpDataY[1][LengthExpRange] = [ 1.13576509] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698521/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.507751697767665E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.507751697767665E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.507751697767665E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.507751697767665E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.507751697767665E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.507751697767665E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.507751697767665E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.507556298827006E+01 1.E+03 1.250954381619238E+02, 1.484070604045833E+01, 7.762747957735263E+00, 7.574529160228176E-01 9 4.506457725693272E+01 1.E+02 1.464731521679086E+02, 1.527545368263771E+01, 7.621408550897730E+00, 1.362554377254609E+00 10 4.501593134017911E+01 1.E+01 1.464731521679086E+02, 1.594111004555504E+01, 6.765840028757871E+00, 2.238939093443254E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4770277778___9_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (53/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4770277778___10_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0509272] ExpDataY[1][LengthExpRange] = [ 1.07122065] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697155/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.041174547029588E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.041174547029588E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.041174547029588E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.041174547029588E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.041174547029588E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.041174547029588E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.041174547029588E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.040923398411287E+01 1.E+03 1.266238759602785E+02, 1.489190924627706E+01, 7.806137035972684E+00, 7.753542174738660E-01 9 5.039835774987758E+01 1.E+02 1.459610049292492E+02, 1.527449147522440E+01, 7.652024699914274E+00, 1.283429056012062E+00 10 5.033991515426982E+01 1.E+01 1.459610049292492E+02, 1.599340379347898E+01, 6.874661724160639E+00, 2.205076315669451E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4770277778___10_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (54/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4770277778___11_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05486891] ExpDataY[1][LengthExpRange] = [ 0.9810466] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692915/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.288136085062268E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.288136085062268E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.288136085062268E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.288136085062268E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.288136085062268E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.288136085062268E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.288136085062268E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.287861739340918E+01 1.E+03 1.271877366002910E+02, 1.491079877654083E+01, 7.776791152598912E+00, 7.315163315075915E-01 9 5.286796527672338E+01 1.E+02 1.456587454940137E+02, 1.527258476784478E+01, 7.699928860658376E+00, 1.189733166410649E+00 10 5.280539935366823E+01 1.E+01 1.456587454940137E+02, 1.601791463355300E+01, 7.091143614798318E+00, 2.105878651422838E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4770277778___11_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (55/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4770277778___12_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0581968] ExpDataY[1][LengthExpRange] = [ 0.87211354] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698088/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.199517871099631E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.199517871099631E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.199517871099631E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.199517871099631E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.199517871099631E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.199517871099631E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.199517871099631E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.199264971592017E+01 1.E+03 1.267162542659914E+02, 1.489500395142380E+01, 7.693757655017063E+00, 6.219631326894257E-01 9 5.198235131473851E+01 1.E+02 1.455076195372031E+02, 1.526617430016196E+01, 7.771784437043388E+00, 1.061363010754198E+00 10 5.192223490225329E+01 1.E+01 1.455076195372031E+02, 1.601583240928632E+01, 7.430484323110774E+00, 1.922017166684438E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4770277778___12_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (56/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4770277778___13_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06108748] ExpDataY[1][LengthExpRange] = [ 0.75160952] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692810/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.790586054115552E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.790586054115552E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.790586054115552E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.790586054115552E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.790586054115552E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.790586054115552E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.790586054115552E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.790388824540754E+01 1.E+03 1.252441068781706E+02, 1.484568649355650E+01, 7.579800504099791E+00, 4.546178170318114E-01 9 4.789397512873155E+01 1.E+02 1.456048933710678E+02, 1.525864223369312E+01, 7.907149243469187E+00, 8.856209944215550E-01 10 4.784219923265543E+01 1.E+01 1.456048933710678E+02, 1.598548321149292E+01, 7.884204600901303E+00, 1.621854843295884E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4770277778___13_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (57/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4770277778___14_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06337492] ExpDataY[1][LengthExpRange] = [ 0.62678139] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696174/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.136451113614176E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.136451113614176E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.136451113614176E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.136451113614176E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.136451113614176E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.136451113614176E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.136450315944355E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.483356689349672E+00 8 4.136450315944355E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.483356689349672E+00 9 4.136450315944355E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.483356689349672E+00 10 4.136221809337557E+01 1.E+03 1.263621225858662E+02, 1.488314036885661E+01, 3.695698119267883E+00, 2.483356689349672E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4770277778___14_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (58/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4770277778___15_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06452772] ExpDataY[1][LengthExpRange] = [ 0.50473247] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698273/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.348825058967596E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.348825058967596E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.348825058967596E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.348825058967596E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.348825058967596E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.348824277429789E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.937518200889874E+00 7 3.348824277429789E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.937518200889874E+00 8 3.348824277429789E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.937518200889874E+00 9 3.348824277429789E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.937518200889874E+00 10 3.348678033208010E+01 1.E+03 1.233308634452995E+02, 1.478159211900227E+01, 3.038786700913930E+00, 2.937518200889874E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4770277778___15_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (59/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4770277778___16_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06383561] ExpDataY[1][LengthExpRange] = [ 0.39201666] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692127/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.544144846604940E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.544144846604940E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.544144846604940E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.544144846604940E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.544144846604940E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.544144846604940E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.544144540958845E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.757041669060342E+00 8 2.544144540958845E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.757041669060342E+00 9 2.544144385150534E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 3.097502486457855E+00, -1.757041669060342E+00 10 2.544144385150534E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 3.097502486457855E+00, -1.757041669060342E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4770277778___16_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (60/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4770277778___17_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06073384] ExpDataY[1][LengthExpRange] = [ 0.29394771] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699088/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.815749146241495E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.815749146241495E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.815749146241495E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.815749146241495E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.815749146241495E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.815749146241495E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.815749146241495E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.815729236773840E+01 1.E+03 1.133096513064144E+02, 1.444587801586249E+01, 6.995807246665365E+00, -3.475727546875167E-01 9 1.814657873095281E+01 1.E+02 1.513795278862328E+02, 1.541277781704200E+01, 6.995807246665365E+00, -1.006039756475892E+00 10 1.813141430496606E+01 1.E+01 1.665096985992265E+02, 1.561148532463772E+01, 7.455192156745881E+00, -1.212652493533837E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4770277778___17_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (61/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4770277778___18_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0551243] ExpDataY[1][LengthExpRange] = [ 0.21380182] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694239/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.219028937533747E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.219028937533747E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.219028937533747E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.219028937533747E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.219028937533747E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.219028937533747E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.219028937533747E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.219019625163171E+01 1.E+03 1.101997975839192E+02, 1.434169681787918E+01, 6.788642081564747E+00, -4.745232126327425E-01 9 1.217988466873663E+01 1.E+02 1.518964263784447E+02, 1.546844793246238E+01, 6.788642081564747E+00, -2.141871357707920E+00 10 1.217109234835715E+01 1.E+01 1.624141897006242E+02, 1.560548017005195E+01, 6.644721418914276E+00, -2.383815601657614E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4770277778___18_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (62/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4770277778___19_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04754586] ExpDataY[1][LengthExpRange] = [ 0.15227637] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696653/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.711823395617755E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.711823395617755E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.711823395617755E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.711823395617755E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.711823395617755E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.711823395617755E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.665043593480697E+00 1.E+02 1.750036976138284E+02, 1.651265032585876E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.663374711980082E+00 1.E+01 1.749045867064187E+02, 1.651172697344771E+01, 5.053922071762901E+00, -7.216571950457854E-03 9 7.650530543399840E+00 1.E+00 1.742824366100619E+02, 1.650592386041773E+01, 5.547835503874340E+00, -7.478950844513531E-02 10 7.647573993723785E+00 1.E-01 1.775105336666985E+02, 1.653632249756194E+01, 5.547835503874340E+00, -5.071072558995634E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4770277778___19_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (63/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4770277778___20_-_2//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03910577] ExpDataY[1][LengthExpRange] = [ 0.10754106] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695504/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.609904213000044E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.609904213000044E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.609904213000044E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.609904213000044E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.609904213000044E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.609904213000044E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.600730623644909E+00 1.E+02 1.533512973210900E+02, 1.578728727056240E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.599724964059223E+00 1.E+01 1.546967968350132E+02, 1.580442672819577E+01, 5.191356929160015E+00, -7.153420915852830E-02 9 4.587560623324102E+00 1.E+00 1.665849173201360E+02, 1.595280434199147E+01, 7.055132809851049E+00, -7.300760299237021E-01 10 4.559194041173434E+00 1.E-01 1.665849173201360E+02, 1.649454295665068E+01, 7.055132809851049E+00, -7.300760299237021E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4770277778___20_-_2/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (64/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4769722222___0_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01391435] ExpDataY[1][LengthExpRange] = [ 0.74901391] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694826/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.735824574657716E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.735824574657716E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.735824574657716E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.735824574657716E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.735824574657716E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.735824574657716E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.697963732703674E+00 1.E+02 1.659626191275840E+02, 1.620977102072721E+01, 7.333025367303637E+00, 3.511672867221674E-01 8 3.697105284155102E+00 1.E+01 1.665489721440049E+02, 1.621597182272529E+01, 7.372000689953961E+00, 3.527938594535043E-01 9 3.689482928424420E+00 1.E+00 1.714718614436504E+02, 1.626759926887308E+01, 7.826702251890030E+00, 3.665052693661011E-01 10 3.677343050055299E+00 1.E-01 1.714718614436504E+02, 1.645059567258022E+01, 7.826702251890030E+00, 3.801423145934025E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769722222___0_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (65/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4769722222___1_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0166427] ExpDataY[1][LengthExpRange] = [ 0.96801827] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698997/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.834651850434509E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.834651850434509E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.834651850434509E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.834651850434509E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.834651850434509E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.834651850434509E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.834650897864100E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.329777257551384E+00 8 6.834650897864100E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.329777257551384E+00 9 6.834650897864100E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.329777257551384E+00 10 6.834572217523927E+00 1.E+03 1.099760151534862E+02, 1.433420002042959E+01, 5.239924354209225E+00, 1.634527898213783E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769722222___1_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (66/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4769722222___2_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0205695] ExpDataY[1][LengthExpRange] = [ 1.20652038] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693381/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.199909581991715E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.199909581991715E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.199909581991715E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.199909581991715E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.199909581991715E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.199909581991715E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.199909229673102E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.570381805832060E+00 8 1.199909229673102E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.570381805832060E+00 9 1.199909229673102E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.570381805832060E+00 10 1.199880719842706E+01 1.E+03 1.148640837468576E+02, 1.449795202498735E+01, 3.578247219824817E+00, 2.893997150150263E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769722222___2_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (67/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4769722222___3_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02631475] ExpDataY[1][LengthExpRange] = [ 1.45109498] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695740/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.004971098376494E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.004971098376494E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.004971098376494E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.004971098376494E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.004971098376494E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.004971098376494E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.004971098376494E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.004920220683741E+01 1.E+03 1.179752544488875E+02, 1.460217736959540E+01, 5.930671988830277E+00, 4.056524374906575E-01 9 2.004379795423873E+01 1.E+02 1.422760582413558E+02, 1.516608156287850E+01, 6.317399049807425E+00, 9.812466124123922E-01 10 1.999194512185463E+01 1.E+01 1.791481272143013E+02, 1.572519448391377E+01, 6.063197451206773E+00, 1.537888353108839E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769722222___3_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (68/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4769722222___4_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03430758] ExpDataY[1][LengthExpRange] = [ 1.68482932] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694403/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.176332027252700E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.176332027252700E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.176332027252700E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.176332027252700E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.176332027252700E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.176332027252700E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.176332027252700E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.176192433473842E+01 1.E+03 1.233967358536667E+02, 1.478379891077383E+01, 6.217367121016750E+00, 5.757900435349995E-01 9 3.175568024761556E+01 1.E+02 1.417696866745839E+02, 1.516915761140191E+01, 6.253337694902013E+00, 9.984784271268732E-01 10 3.162601753365399E+01 1.E+01 1.896311211523420E+02, 1.590088177579278E+01, 5.924977860678301E+00, 1.776731736275359E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769722222___4_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (69/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4769722222___5_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04453761] ExpDataY[1][LengthExpRange] = [ 1.88940281] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694405/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.758951564557872E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.758951564557872E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.758951564557872E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.758951564557872E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.758951564557872E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.758951564557872E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.758951564557872E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.758573893919094E+01 1.E+03 1.293934366012818E+02, 1.498469050304373E+01, 6.523139849732283E+00, 7.645041742562302E-01 9 4.757829376800280E+01 1.E+02 1.422974918251340E+02, 1.522776726649263E+01, 6.370402207541163E+00, 1.029580206683495E+00 10 4.751635939637433E+01 1.E+01 1.422974918251340E+02, 1.603186790548008E+01, 5.809812703800334E+00, 1.890656480393908E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769722222___5_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (70/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4769722222___6_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05646449] ExpDataY[1][LengthExpRange] = [ 2.04770255] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694491/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.729261364891282E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.729261364891282E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.729261364891282E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.729261364891282E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.729261364891282E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.729261364891282E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.729261364891282E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.728290130585093E+01 1.E+03 1.356150016515053E+02, 1.519311512890479E+01, 6.840149208203480E+00, 9.656308551175089E-01 9 6.727362644486550E+01 1.E+02 1.443398692304970E+02, 1.534077671799803E+01, 6.632948994978629E+00, 1.115413427983450E+00 10 6.718878026839892E+01 1.E+01 1.443398692304970E+02, 1.606872263555792E+01, 5.750571396932531E+00, 1.857306153370070E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769722222___6_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (71/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4769722222___7_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06912672] ExpDataY[1][LengthExpRange] = [ 2.14635268] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691659/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.964578988780271E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.964578988780271E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.964578988780271E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.964578988780271E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.964578988780271E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.964578988780271E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.964578988780271E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 8.962310091213114E+01 1.E+03 1.416045910588595E+02, 1.539376848891899E+01, 7.154606867825205E+00, 1.167062825377322E+00 9 8.961141087151692E+01 1.E+02 1.475189652597602E+02, 1.548440903069197E+01, 6.960534426741766E+00, 1.247708859516390E+00 10 8.929374559686134E+01 1.E+01 1.887662643006532E+02, 1.605953922808543E+01, 5.897075300331135E+00, 1.773240768502804E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769722222___7_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (72/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4769722222___8_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08139901] ExpDataY[1][LengthExpRange] = [ 2.17755876] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693245/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.123525419771426E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.123525419771426E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.123525419771426E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.123525419771426E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.123525419771426E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.123525419771426E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.123525419771426E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.123065874475870E+02 1.E+03 1.468566656995364E+02, 1.556971484394212E+01, 7.448468839828152E+00, 1.349205898448185E+00 9 1.122922082028380E+02 1.E+02 1.510447461773620E+02, 1.562871677858760E+01, 7.286252324345928E+00, 1.393409890503015E+00 10 1.119872464207636E+02 1.E+01 1.838700774559013E+02, 1.606193863503374E+01, 6.230714398183713E+00, 1.731992639663787E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769722222___8_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (73/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4769722222___9_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09228218] ExpDataY[1][LengthExpRange] = [ 2.1399057] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693392/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.323344223271808E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.323344223271808E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.323344223271808E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.323344223271808E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.323344223271808E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.323344223271808E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.323344223271808E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.322570042092158E+02 1.E+03 1.508878408358154E+02, 1.570476063454271E+01, 7.704129015952830E+00, 1.486620478694157E+00 9 1.322401525015229E+02 1.E+02 1.541039700584271E+02, 1.574730564288511E+01, 7.569867838037569E+00, 1.513505991118192E+00 10 1.319398107824826E+02 1.E+01 1.809239172321961E+02, 1.608507768071516E+01, 6.607729826887422E+00, 1.738153132253168E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769722222___9_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (74/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4769722222___10_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10110077] ExpDataY[1][LengthExpRange] = [ 2.0380846] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691339/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.463878920112851E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.463878920112851E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.463878920112851E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.463878920112851E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.463878920112851E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.463878920112851E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.463878920112851E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.462827843421323E+02 1.E+03 1.533071744029811E+02, 1.578580916344606E+01, 7.909368213448406E+00, 1.553194845227220E+00 9 1.462641791686512E+02 1.E+02 1.560672316828878E+02, 1.582099093150768E+01, 7.792458197285998E+00, 1.573317604209061E+00 10 1.459608147664205E+02 1.E+01 1.797444034175651E+02, 1.611046611472425E+01, 6.917387554066949E+00, 1.747892756459586E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769722222___10_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (75/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4769722222___11_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10753498] ExpDataY[1][LengthExpRange] = [ 1.88181545] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693804/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.520296757507663E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.520296757507663E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.520296757507663E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.520296757507663E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.520296757507663E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.520296757507663E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.520296757507663E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.519132614229243E+02 1.E+03 1.538738932378538E+02, 1.580479444460065E+01, 5.000000000000000E+00, 1.529402189623814E+00 9 1.519007781169008E+02 1.E+02 1.556073879467253E+02, 1.582670130433701E+01, 5.003283129103594E+00, 1.557996680829025E+00 10 1.517263001487470E+02 1.E+01 1.714140954486548E+02, 1.602129169461677E+01, 5.049671499557664E+00, 1.814146194611173E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769722222___11_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (76/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4769722222___12_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11149866] ExpDataY[1][LengthExpRange] = [ 1.68434814] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692172/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.482214982957956E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.482214982957956E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.482214982957956E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.482214982957956E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.482214982957956E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.482214982957956E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.482214982957956E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.481239011008987E+02 1.E+03 1.525336090528812E+02, 1.575989445112601E+01, 5.000000000000000E+00, 1.408922252913003E+00 9 1.481121077515291E+02 1.E+02 1.544329870903976E+02, 1.578439320523738E+01, 5.013495471871489E+00, 1.441134168208859E+00 10 1.479400157339826E+02 1.E+01 1.716356268589663E+02, 1.599996260215265E+01, 5.148967315512881E+00, 1.727557983392996E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769722222___12_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (77/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4769722222___13_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.1129516] ExpDataY[1][LengthExpRange] = [ 1.46087941] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691850/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.356809120235830E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.356809120235830E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.356809120235830E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.356809120235830E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.356809120235830E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.356809120235830E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.356809120235830E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.356161272209865E+02 1.E+03 1.494275442413979E+02, 1.565584018306146E+01, 5.000000000000000E+00, 1.201871247186919E+00 9 1.356057266186140E+02 1.E+02 1.517853820625342E+02, 1.568774583546415E+01, 5.036535815828572E+00, 1.242734360449252E+00 10 1.354351489161858E+02 1.E+01 1.727006928283810E+02, 1.596064433973966E+01, 5.363572015995623E+00, 1.598136682883891E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769722222___13_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (78/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4769722222___14_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11176477] ExpDataY[1][LengthExpRange] = [ 1.22705279] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692074/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.166508859801069E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.166508859801069E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.166508859801069E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.166508859801069E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.166508859801069E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.166508859801069E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.166508859801069E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.166158596017367E+02 1.E+03 1.448727417761037E+02, 1.550325269197312E+01, 5.000000000000000E+00, 9.331327155809418E-01 9 1.166072276226058E+02 1.E+02 1.481150502125776E+02, 1.555039231894300E+01, 5.085768393787148E+00, 9.878004038264718E-01 10 1.164305804226973E+02 1.E+01 1.756658989529893E+02, 1.593095022827258E+01, 5.785441539007004E+00, 1.444778823256358E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769722222___14_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (79/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4769722222___15_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10772611] ExpDataY[1][LengthExpRange] = [ 0.99756349] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693843/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.423243185585109E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.423243185585109E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.423243185585109E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.423243185585109E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.423243185585109E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.423243185585109E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.423243185585109E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.421633878376758E+01 1.E+03 1.393152544598230E+02, 1.531707490430631E+01, 5.000000000000000E+00, 6.362671804187522E-01 9 9.420946805579264E+01 1.E+02 1.441029020866268E+02, 1.539325208921622E+01, 5.185192042209788E+00, 7.068257785522403E-01 10 9.400940045930508E+01 1.E+01 1.815879125412981E+02, 1.594506005787083E+01, 6.522904726479808E+00, 1.262933378893226E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769722222___15_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (80/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4769722222___16_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10069729] ExpDataY[1][LengthExpRange] = [ 0.78486637] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692074/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.155635546841424E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.155635546841424E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.155635546841424E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.155635546841424E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.155635546841424E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.155635546841424E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.155635546841424E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.154943834611252E+01 1.E+03 1.332632583792480E+02, 1.511433089844492E+01, 7.946982183158045E+00, 3.452533186988817E-01 9 7.153850634517474E+01 1.E+02 1.453375387246010E+02, 1.532701775405280E+01, 7.997471772224024E+00, 5.079872366800442E-01 10 7.143863989443888E+01 1.E+01 1.453375387246010E+02, 1.614717197079518E+01, 7.997471772224024E+00, 1.140063365819572E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769722222___16_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (81/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4769722222___17_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09084665] ExpDataY[1][LengthExpRange] = [ 0.59805761] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695517/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.109709508406807E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.109709508406807E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.109709508406807E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.109709508406807E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.109709508406807E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.109709508406807E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.109709382817250E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 8.702793283969403E-01 8 5.109709382817250E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 8.702793283969403E-01 9 5.109709382817250E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 8.702793283969403E-01 10 5.109414247657553E+01 1.E+03 1.277549434503657E+02, 1.492980039153849E+01, 7.819523916577891E+00, 1.694465934468734E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769722222___17_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (82/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4769722222___18_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0788327] ExpDataY[1][LengthExpRange] = [ 0.44213429] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699013/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.432027237101756E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.432027237101756E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.432027237101756E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.432027237101756E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.432027237101756E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.432027237101756E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.432027063007244E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.221036778053133E+00 8 3.432027063007244E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.221036778053133E+00 9 3.432027063007244E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -1.221036778053133E+00 10 3.431912367923253E+01 1.E+03 1.223282382890166E+02, 1.474800387509663E+01, 5.546998537546856E+00, -1.881565291239934E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769722222___18_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (83/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4769722222___19_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06582216] ExpDataY[1][LengthExpRange] = [ 0.31788278] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699651/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.168532095021340E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.168532095021340E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.168532095021340E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.168532095021340E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.168532095021340E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.168532095021340E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.168531575628051E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -2.774862674519638E+00 8 2.168531575628051E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -2.774862674519638E+00 9 2.168531575628051E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, -2.774862674519638E+00 10 2.168470747678493E+01 1.E+03 1.188842443636342E+02, 1.463262887708331E+01, 3.830615276217053E+00, -2.774862674519638E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769722222___19_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (84/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4769722222___20_-_3//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05329452] ExpDataY[1][LengthExpRange] = [ 0.22254154] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692786/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.289276113702274E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.289276113702274E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.289276113702274E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.289276113702274E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.289276113702274E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.289276113702274E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.289276113702274E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.289259908379375E+01 1.E+03 1.125352032589680E+02, 1.441993373238814E+01, 6.539549009739767E+00, -3.822456525676025E-01 9 1.288470752998719E+01 1.E+02 1.485748256564758E+02, 1.534938044400741E+01, 6.539549009739767E+00, -1.184381397456038E+00 10 1.287176481913558E+01 1.E+01 1.645747432227050E+02, 1.556885319804047E+01, 6.816637325870976E+00, -1.444295222259692E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769722222___20_-_3/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (85/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4769166667___0_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02632959] ExpDataY[1][LengthExpRange] = [ 1.09255764] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696148/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.590193804752857E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.590193804752857E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.590193804752857E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.590193804752857E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.590193804752857E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.590193804752857E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.590193796413345E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 4.872428072444053E-01 8 8.590193796413345E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 4.872428072444053E-01 9 8.590193789075546E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.362922825073922E-01 10 8.590193789075546E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.362922825073922E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4769166667___0_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (86/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4769166667___1_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03256246] ExpDataY[1][LengthExpRange] = [ 1.42800317] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692415/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.598463776444716E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.598463776444716E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.598463776444716E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.598463776444716E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.598463776444716E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.598463776444716E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.598463754486236E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.635303289454458E+00 8 1.598463754486236E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.635303289454458E+00 9 1.598463751409871E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.426622623017952E-01 10 1.598463751409871E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.426622623017952E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4769166667___1_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (87/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4769166667___2_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04034014] ExpDataY[1][LengthExpRange] = [ 1.79976836] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695404/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.822668582007881E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.822668582007881E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.822668582007881E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.822668582007881E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.822668582007881E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.822668582007881E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.822668582007881E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.822496771874636E+01 1.E+03 1.247701425846087E+02, 1.482980851780367E+01, 4.419668814159398E+00, 3.096566284435158E-01 9 2.822164266732016E+01 1.E+02 1.364680023534371E+02, 1.506910558993447E+01, 4.432414175238609E+00, 3.459098095739449E-01 10 2.810606427180478E+01 1.E+01 1.854231034730669E+02, 1.588596942073238E+01, 4.621797787717789E+00, 4.751988421522425E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4769166667___2_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (88/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4769166667___3_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05047329] ExpDataY[1][LengthExpRange] = [ 2.18911216] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694418/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.716138461563159E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.716138461563159E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.716138461563159E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.716138461563159E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.716138461563159E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.716138461563159E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.716138461563159E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.715529662992847E+01 1.E+03 1.326987743321831E+02, 1.509542047987511E+01, 4.437442601598550E+00, 4.888023770818655E-01 9 4.715083386685510E+01 1.E+02 1.394925391475169E+02, 1.521625599241423E+01, 4.479713698775334E+00, 5.193609543040593E-01 10 4.699676913245966E+01 1.E+01 1.831828155232118E+02, 1.590947630138429E+01, 4.807155012328743E+00, 7.071255066656034E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4769166667___3_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (89/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4769166667___4_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06352327] ExpDataY[1][LengthExpRange] = [ 2.57133336] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696429/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.442600476678977E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.442600476678977E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.442600476678977E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.442600476678977E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.442600476678977E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.442600476678977E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.442600476678977E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.440328208069970E+01 1.E+03 1.418532749688434E+02, 1.540209948248432E+01, 4.460166705626530E+00, 7.042139941601440E-01 9 7.439690765826816E+01 1.E+02 1.453859526371877E+02, 1.545602119058472E+01, 4.488071181027986E+00, 7.234260996877676E-01 10 7.426175055517631E+01 1.E+01 1.742167803459084E+02, 1.587180510423648E+01, 4.751509081500212E+00, 8.765809223005144E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4769166667___4_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (90/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4769166667___5_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07949552] ExpDataY[1][LengthExpRange] = [ 2.91830967] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698174/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.107695474226133E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.107695474226133E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.107695474226133E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.107695474226133E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.107695474226133E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.107695474226133E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.107695474226133E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.106844611793289E+02 1.E+03 1.518440896699437E+02, 1.573679530159623E+01, 4.514509404847847E+00, 9.575649306076792E-01 9 1.106752415584595E+02 1.E+02 1.535635902456918E+02, 1.575920971595242E+01, 4.526076753019654E+00, 9.679558867282702E-01 10 1.105460729321670E+02 1.E+01 1.692173071773327E+02, 1.595797587468275E+01, 4.654150654310134E+00, 1.061479127138377E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4769166667___5_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (91/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4769166667___6_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0977108] ExpDataY[1][LengthExpRange] = [ 3.2020453] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691975/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.552708372584860E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.552708372584860E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.552708372584860E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.552708372584860E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.552708372584860E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.552708372584860E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.552708372584860E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.549719124193068E+02 1.E+03 1.620669697521024E+02, 1.607926539312411E+01, 4.627518906122038E+00, 1.244455764546799E+00 9 1.549591353954704E+02 1.E+02 1.628904607505383E+02, 1.608847815214041E+01, 4.630505733278662E+00, 1.249536537721220E+00 10 1.548142092330711E+02 1.E+01 1.707275066285964E+02, 1.617511292015802E+01, 4.670781153476717E+00, 1.297796897472217E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4769166667___6_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (92/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4769166667___7_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11690148] ExpDataY[1][LengthExpRange] = [ 3.39852036] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697710/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.047691296993606E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.047691296993606E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.047691296993606E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.047691296993606E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.047691296993606E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.047691296993606E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.047691296993606E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.038586586566490E+02 1.E+03 1.717617805275719E+02, 1.640404497676656E+01, 4.818456331323689E+00, 1.549857234899714E+00 9 2.038426254927400E+02 1.E+02 1.721675473950540E+02, 1.640799961178898E+01, 4.818644026634252E+00, 1.552142633855672E+00 10 2.036763151651818E+02 1.E+01 1.760962361186264E+02, 1.644607405303549E+01, 4.826145543465850E+00, 1.574359941842769E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4769166667___7_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (93/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4769166667___8_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13548487] ExpDataY[1][LengthExpRange] = [ 3.49104835] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699405/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.538738183385157E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.538738183385157E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.538738183385157E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.538738183385157E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.538738183385157E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.538738183385157E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.538738183385157E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.516508773846868E+02 1.E+03 1.801093132837455E+02, 1.668369027146388E+01, 5.094300437737196E+00, 1.846452936328326E+00 9 2.516335797136277E+02 1.E+02 1.803230953362763E+02, 1.668554973551321E+01, 5.094227624547019E+00, 1.847399012480209E+00 10 2.514604810749696E+02 1.E+01 1.824071291395865E+02, 1.670362486488355E+01, 5.096394490918319E+00, 1.856686103690667E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4769166667___8_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (94/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4769166667___9_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.15189788] ExpDataY[1][LengthExpRange] = [ 3.47247045] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699532/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.957771039861219E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.957771039861219E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.957771039861219E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.957771039861219E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.957771039861219E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.957771039861219E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.957771039861219E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.916600493711391E+02 1.E+03 1.863470952907109E+02, 1.689265817152668E+01, 5.449274384304663E+00, 2.097738151653967E+00 9 2.916439484749718E+02 1.E+02 1.864741806291820E+02, 1.689367635612616E+01, 5.449599064350001E+00, 2.098081934052777E+00 10 2.914850366762810E+02 1.E+01 1.877166504396363E+02, 1.690361438594368E+01, 5.454495619740599E+00, 2.101468853988642E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4769166667___9_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (95/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4769166667___10_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.16486666] ExpDataY[1][LengthExpRange] = [ 3.34583857] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694051/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.237704210781914E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.237704210781914E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.237704210781914E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.237704210781914E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.237704210781914E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.237704210781914E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.237704210781914E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.237637668209890E+02 1.E+03 1.898816724505802E+02, 1.400000000000000E+01, 5.866811239065701E+00, 2.265666901768148E+00 9 3.236596541815733E+02 1.E+02 1.898816724505802E+02, 1.517379788311185E+01, 2.358617649950538E+00, 2.351571190553680E+00 10 3.235100320697501E+02 1.E+01 1.898816724505802E+02, 1.552355326708702E+01, 2.282205415529912E+00, 2.677347731769539E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4769166667___10_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (96/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4769166667___11_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17353086] ExpDataY[1][LengthExpRange] = [ 3.12362703] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695976/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.330097896691722E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.330097896691722E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.330097896691722E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.330097896691722E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.330097896691722E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.330097896691722E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.330097896691722E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.330097803056481E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 6.321658491636708E+00, 2.320488408370408E+00 9 3.330097803056481E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 6.321658491636708E+00, 2.320488408370408E+00 10 3.330097803056481E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 6.321658491636708E+00, 2.320488408370408E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4769166667___11_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (97/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4769166667___12_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17742247] ExpDataY[1][LengthExpRange] = [ 2.82575311] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694029/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.218863523013081E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.218863523013081E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.218863523013081E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.218863523013081E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.218863523013081E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.218863523013081E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.218863523013081E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.170795225670554E+02 1.E+03 1.878032660503076E+02, 1.694144040850486E+01, 6.780882369881100E+00, 2.249197060167833E+00 9 3.170581913717203E+02 1.E+02 1.879475820389040E+02, 1.694257475410267E+01, 6.779882204786702E+00, 2.249193000028088E+00 10 3.168475717900144E+02 1.E+01 1.893572159516722E+02, 1.695363405561711E+01, 6.772383036540933E+00, 2.249158317249303E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4769166667___12_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (98/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4769166667___13_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17636705] ExpDataY[1][LengthExpRange] = [ 2.4768573] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698618/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.924694022277105E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.924694022277105E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.924694022277105E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.924694022277105E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.924694022277105E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.924694022277105E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.924694022277105E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.896119751213467E+02 1.E+03 1.824393069668554E+02, 1.676174588612724E+01, 7.204352877025173E+00, 2.059369760000412E+00 9 2.895855979328354E+02 1.E+02 1.826962025062662E+02, 1.676391165856385E+01, 7.199989870756299E+00, 2.059679257174911E+00 10 2.893209232414481E+02 1.E+01 1.851955328641139E+02, 1.678491091777773E+01, 7.162030655875205E+00, 2.062743624061807E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4769166667___13_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (99/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4769166667___14_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17040309] ExpDataY[1][LengthExpRange] = [ 2.10328931] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694251/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.498614049784475E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.498614049784475E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.498614049784475E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.498614049784475E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.498614049784475E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.498614049784475E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.498614049784475E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.485766494843796E+02 1.E+03 1.748269582941219E+02, 1.650672951854562E+01, 7.546776573130090E+00, 1.776976900777458E+00 9 2.485490787833698E+02 1.E+02 1.753354136291260E+02, 1.651147906415540E+01, 7.534919495425204E+00, 1.778582285237073E+00 10 2.482604292002952E+02 1.E+01 1.802359957097103E+02, 1.655693874549787E+01, 7.431340280088039E+00, 1.794245157735181E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4769166667___14_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (100/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4769166667___15_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.15978685] ExpDataY[1][LengthExpRange] = [ 1.73015309] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698239/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.007449954494780E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.007449954494780E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.007449954494780E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.007449954494780E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.007449954494780E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.007449954494780E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.007449954494780E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.002838333537780E+02 1.E+03 1.656872228255941E+02, 1.620054515388908E+01, 7.763199813427823E+00, 1.439168957782728E+00 9 2.002594250597915E+02 1.E+02 1.667490997535274E+02, 1.621181923544565E+01, 7.736666609278569E+00, 1.445266221990737E+00 10 1.999754509586429E+02 1.E+01 1.767455930714469E+02, 1.631635569889493E+01, 7.515402920384143E+00, 1.502832345071288E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4769166667___15_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (101/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4769166667___16_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.14508326] ExpDataY[1][LengthExpRange] = [ 1.37875718] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696678/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.516906141936823E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.516906141936823E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.516906141936823E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.516906141936823E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.516906141936823E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.516906141936823E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.516906141936823E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.515485018560482E+02 1.E+03 1.558126213576230E+02, 1.586974251864647E+01, 7.818208792082285E+00, 1.084914464387398E+00 9 1.515293238779959E+02 1.E+02 1.580563590511891E+02, 1.589727768001021E+01, 7.769970494539439E+00, 1.104511393779915E+00 10 1.512453702433521E+02 1.E+01 1.779752594199450E+02, 1.613366893269048E+01, 7.415877815328209E+00, 1.275227688443554E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4769166667___16_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (102/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4769166667___17_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.12727548] ExpDataY[1][LengthExpRange] = [ 1.06474461] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694526/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.078013066798029E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.078013066798029E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.078013066798029E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.078013066798029E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.078013066798029E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.078013066798029E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.078013066798029E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.077608445360259E+02 1.E+03 1.459562300876902E+02, 1.553954993132090E+01, 7.696514816681693E+00, 7.469552381644454E-01 9 1.077467181348782E+02 1.E+02 1.505401800690190E+02, 1.560505582796194E+01, 7.639604871666453E+00, 7.997884521430636E-01 10 1.074231534091327E+02 1.E+01 1.861110594473278E+02, 1.607819002867220E+01, 7.338838271391209E+00, 1.184406701744391E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4769166667___17_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (103/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4769166667___18_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.1077935] ExpDataY[1][LengthExpRange] = [ 0.79716257] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693688/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.203908292855368E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.203908292855368E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.203908292855368E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.203908292855368E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.203908292855368E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.203908292855368E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.203908292855368E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.202772653475350E+01 1.E+03 1.367383527647956E+02, 1.523074778651791E+01, 7.410773569709542E+00, 4.475187783536151E-01 9 7.201735961990690E+01 1.E+02 1.453935290473102E+02, 1.537448927585589E+01, 7.426662351475898E+00, 5.604238774936736E-01 10 7.191919425284374E+01 1.E+01 1.453935290473102E+02, 1.611661943171597E+01, 7.587061643429570E+00, 1.148060757042441E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4769166667___18_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (104/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4769166667___19_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08838321] ExpDataY[1][LengthExpRange] = [ 0.57861653] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699176/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.525917626395710E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.525917626395710E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.525917626395710E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.525917626395710E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.525917626395710E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.525917626395710E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.525917129651724E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.981628937761986E+00 8 4.525917129651724E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.981628937761986E+00 9 4.525917129651724E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.981628937761986E+00 10 4.525469909010865E+01 1.E+03 1.307361013394195E+02, 1.502967019616010E+01, 5.160880165193481E+00, 1.981628937761986E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4769166667___19_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (105/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4769166667___20_-_4//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07080843] ExpDataY[1][LengthExpRange] = [ 0.40646122] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699472/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.673393473260966E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.673393473260966E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.673393473260966E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.673393473260966E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.673393473260966E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.673393463131945E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 3.583415462623726E-01 7 2.673393463131945E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 3.583415462623726E-01 8 2.673393463131945E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 3.583415462623726E-01 9 2.673393122024192E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.138690622473950E+00 10 2.673393122024192E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.138690622473950E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4769166667___20_-_4/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (106/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4768611111___0_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03827268] ExpDataY[1][LengthExpRange] = [ 1.37393975] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693513/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.539836650808145E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.539836650808145E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.539836650808145E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.539836650808145E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.539836650808145E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.539836650808145E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.539836650808145E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.539760056399651E+01 1.E+03 1.198191270844292E+02, 1.466394774848694E+01, 3.041343562857592E+00, -9.471600059642118E-02 9 1.539566993447655E+01 1.E+02 1.318622172952409E+02, 1.493384599319235E+01, 2.645659258007198E+00, -2.401162697367973E-01 10 1.534850456913528E+01 1.E+01 1.722586369162540E+02, 1.566289132617961E+01, 2.645659258007198E+00, -6.096833748982772E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768611111___0_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (107/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4768611111___1_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04798446] ExpDataY[1][LengthExpRange] = [ 1.81502072] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697462/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.862163752955455E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.862163752955455E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.862163752955455E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.862163752955455E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.862163752955455E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.862163752955455E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.862163752955455E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.861887285014344E+01 1.E+03 1.272377051135540E+02, 1.491247273015654E+01, 2.678040212334601E+00, -1.720492837447928E-02 9 2.861659150811276E+01 1.E+02 1.338042034641895E+02, 1.504097417565993E+01, 2.555751360096918E+00, -9.954482366317464E-02 10 2.854163516448788E+01 1.E+01 1.729854606996125E+02, 1.572486720222182E+01, 2.555751360096918E+00, -5.231363919718170E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768611111___1_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (108/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4768611111___2_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05945823] ExpDataY[1][LengthExpRange] = [ 2.31387242] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695387/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.034405363543166E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.034405363543166E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.034405363543166E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.034405363543166E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.034405363543166E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.034405363543166E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.034405363543166E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.033267885775557E+01 1.E+03 1.365712298374978E+02, 1.522514910181868E+01, 2.195943415529215E+00, 8.892328328182528E-02 9 5.032986623955066E+01 1.E+02 1.393788918307926E+02, 1.527190880487844E+01, 2.172677039673702E+00, 5.474749400491138E-02 10 5.027438068670180E+01 1.E+01 1.625575351592885E+02, 1.564034523753502E+01, 2.172677039673702E+00, -2.123504404471875E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768611111___2_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (109/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4768611111___3_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07369991] ExpDataY[1][LengthExpRange] = [ 2.84864868] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691728/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.364337693825124E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.364337693825124E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.364337693825124E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.364337693825124E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.364337693825124E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.364337693825124E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.364337693825124E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 8.359363252169716E+01 1.E+03 1.478239520095463E+02, 1.560211926527969E+01, 5.000000000000000E+00, 2.328209742807136E-01 9 8.358495342314795E+01 1.E+02 1.503325227691472E+02, 1.563692618117279E+01, 4.934291551931730E+00, 2.330518166558987E-01 10 8.344381016808669E+01 1.E+01 1.718582307955595E+02, 1.592415445499018E+01, 4.454409099913150E+00, 2.316955580543942E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768611111___3_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (110/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4768611111___4_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09140384] ExpDataY[1][LengthExpRange] = [ 3.38860043] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692386/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.310637141471719E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.310637141471719E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.310637141471719E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.310637141471719E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.310637141471719E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.310637141471719E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.310637141471719E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.308161761236246E+02 1.E+03 1.607316073917726E+02, 1.603453027544474E+01, 5.000000000000000E+00, 4.267971929625824E-01 9 1.308035629614158E+02 1.E+02 1.616857681341613E+02, 1.604541511175523E+01, 4.983849989628048E+00, 4.265547362912120E-01 10 1.306575734499950E+02 1.E+01 1.706747197821425E+02, 1.614653959510297E+01, 4.850389339766940E+00, 4.240795836512167E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768611111___4_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (111/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4768611111___5_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11259273] ExpDataY[1][LengthExpRange] = [ 3.89666809] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696919/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.934217209471636E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.934217209471636E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.934217209471636E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.934217209471636E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.934217209471636E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.934217209471636E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.934217209471636E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.922194265343076E+02 1.E+03 1.747230057892983E+02, 1.650324705937832E+01, 5.000000000000000E+00, 6.813026070359317E-01 9 1.922039579969585E+02 1.E+02 1.750387021150168E+02, 1.650620063874019E+01, 4.998250922966528E+00, 6.810907977175358E-01 10 1.920464573484768E+02 1.E+01 1.781034063187643E+02, 1.653474969297257E+01, 4.985768824424496E+00, 6.790215642462550E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768611111___5_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (112/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4768611111___6_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13645788] ExpDataY[1][LengthExpRange] = [ 4.33365823] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693791/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.685495448565623E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.685495448565623E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.685495448565623E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.685495448565623E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.685495448565623E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.685495448565623E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.685495448565623E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.637514618492246E+02 1.E+03 1.889426881244130E+02, 1.697961143622942E+01, 5.000000000000000E+00, 9.977509713827750E-01 9 2.637414836704072E+02 1.E+02 1.890191910314724E+02, 1.698020434945324E+01, 5.001993720048577E+00, 9.976362116339793E-01 10 2.636432137409847E+02 1.E+01 1.897693494826126E+02, 1.698601254317226E+01, 5.022592367039587E+00, 9.965010543796747E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768611111___6_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (113/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4768611111___7_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.16145069] ExpDataY[1][LengthExpRange] = [ 4.66329932] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699054/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.505290121453842E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.505290121453842E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.505290121453842E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.505290121453842E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.505290121453842E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.505290121453842E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.505290121453842E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.505290105332662E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.362394149428299E+00 9 3.505290105332662E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.362394149428299E+00 10 3.505290102103572E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.602370245879807E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768611111___7_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (114/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4768611111___8_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.18557717] ExpDataY[1][LengthExpRange] = [ 4.85721259] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696468/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.299789296625533E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.299789296625533E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.299789296625533E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.299789296625533E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.299789296625533E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.299789296625533E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.299789296625533E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.299789272636989E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.744521965409023E+00 9 4.299789272636989E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.744521965409023E+00 10 4.299789267969814E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 7.717616807777167E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768611111___8_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (115/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4768611111___9_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.20677858] ExpDataY[1][LengthExpRange] = [ 4.89884134] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699281/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.956413179869825E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.956413179869825E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.956413179869825E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.956413179869825E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.956413179869825E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.956413179869825E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.956413179869825E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.956413146373617E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.100648453385460E+00 9 4.956413146373617E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.100648453385460E+00 10 4.956413145011239E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 6.791927630863870E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768611111___9_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (116/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4768611111___10_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.22326811] ExpDataY[1][LengthExpRange] = [ 4.78561305] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698430/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.369663712250903E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.369663712250903E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.369663712250903E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.369663712250903E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.369663712250903E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.369663712250903E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.369663712250903E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.369663665897814E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.383891702555054E+00 9 5.369663665897814E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.383891702555054E+00 10 5.369663665897814E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.383891702555054E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768611111___10_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (117/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4768611111___11_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23373774] ExpDataY[1][LengthExpRange] = [ 4.52902804] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697888/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.468821646931822E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.468821646931822E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.468821646931822E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.468821646931822E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.468821646931822E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.468821646931822E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.468821646931822E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.468821581416992E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.555397063944558E+00 9 5.468821581416992E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.555397063944558E+00 10 5.468821581416992E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.555397063944558E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768611111___11_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (118/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4768611111___12_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23742222] ExpDataY[1][LengthExpRange] = [ 4.15276561] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696522/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.237480218945399E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.237480218945399E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.237480218945399E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.237480218945399E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.237480218945399E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.237480218945399E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.237480218945399E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.237479850244928E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 2.185661643004937E+00, 2.593785955611555E+00 9 5.237479850244928E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 2.185661643004937E+00, 2.593785955611555E+00 10 5.229453563615282E+02 1.E+03 1.641503343940377E+02, 1.614905884563533E+01, 2.185661643004937E+00, 2.593785955611555E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768611111___12_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (119/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4768611111___13_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23407139] ExpDataY[1][LengthExpRange] = [ 3.6892581] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696923/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.717625793758152E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.717625793758152E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.717625793758152E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.717625793758152E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.717625793758152E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.717625793758152E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.717625793758152E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.717625537903172E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 3.203915715565456E+00, 2.499314362749351E+00 9 4.717625537903172E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 3.203915715565456E+00, 2.499314362749351E+00 10 4.675451495180097E+02 1.E+03 1.828836942407536E+02, 1.677663292528838E+01, 3.203915715565456E+00, 2.499314362749351E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768611111___13_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (120/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4768611111___14_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.22390629] ExpDataY[1][LengthExpRange] = [ 3.17534075] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699427/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.997053277242246E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.997053277242246E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.997053277242246E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.997053277242246E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.997053277242246E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.997053277242246E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.997053277242246E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.997053105345727E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 4.195183145416681E+00, 2.291705020147111E+00 9 3.997053105345727E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 4.195183145416681E+00, 2.291705020147111E+00 10 3.997053105345727E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 4.195183145416681E+00, 2.291705020147111E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768611111___14_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (121/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4768611111___15_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.20761033] ExpDataY[1][LengthExpRange] = [ 2.64769615] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692146/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.185312957011113E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.185312957011113E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.185312957011113E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.185312957011113E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.185312957011113E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.185312957011113E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.185312957011113E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.185312841897407E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.057922906852558E+00, 2.003070354368570E+00 9 3.185312841897407E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.057922906852558E+00, 2.003070354368570E+00 10 3.185312841897407E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.057922906852558E+00, 2.003070354368570E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768611111___15_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (122/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4768611111___16_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.18635104] ExpDataY[1][LengthExpRange] = [ 2.13875781] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692667/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.387122285139699E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.387122285139699E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.387122285139699E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.387122285139699E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.387122285139699E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.387122285139699E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.387122285139699E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.367777432821531E+02 1.E+03 1.787644213540333E+02, 1.663863591798233E+01, 5.710347453990074E+00, 1.669131179063535E+00 9 2.367577646105715E+02 1.E+02 1.790362184512493E+02, 1.664104281801941E+01, 5.709863842237946E+00, 1.670455617825025E+00 10 2.365560433312922E+02 1.E+01 1.816808695795185E+02, 1.666437714514464E+01, 5.709293112077850E+00, 1.683423472315748E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768611111___16_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (123/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4768611111___17_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.16177667] ExpDataY[1][LengthExpRange] = [ 1.67364826] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696727/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.681784434862589E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.681784434862589E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.681784434862589E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.681784434862589E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.681784434862589E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.681784434862589E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.681784434862589E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.677589659426081E+02 1.E+03 1.649139001060423E+02, 1.617463856750139E+01, 6.106317914571701E+00, 1.322041532817482E+00 9 1.677405587439935E+02 1.E+02 1.657936981674399E+02, 1.618408385007923E+01, 6.097729458374659E+00, 1.328140276017531E+00 10 1.675319540503082E+02 1.E+01 1.741426158807213E+02, 1.627259399987005E+01, 6.033517008424671E+00, 1.385853919180801E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768611111___17_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (124/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4768611111___18_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13591308] ExpDataY[1][LengthExpRange] = [ 1.26854424] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697971/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.113504675605978E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.113504675605978E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.113504675605978E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.113504675605978E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.113504675605978E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.113504675605978E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.113504675605978E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.112640549307018E+02 1.E+03 1.518951641618865E+02, 1.573850631796794E+01, 6.244558499163885E+00, 9.868409179971351E-01 9 1.112508300115976E+02 1.E+02 1.542750143639692E+02, 1.576950395291653E+01, 6.225062065850412E+00, 1.009936713829681E+00 10 1.110438719416889E+02 1.E+01 1.751944493797041E+02, 1.603227767400753E+01, 6.107931859275967E+00, 1.207088971219407E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768611111___18_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (125/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4768611111___19_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11091809] ExpDataY[1][LengthExpRange] = [ 0.93062045] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694383/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.927452541570763E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.927452541570763E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.927452541570763E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.927452541570763E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.927452541570763E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.927452541570763E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.927452541570763E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.925596769602086E+01 1.E+03 1.403106532247220E+02, 1.535042111215326E+01, 6.167309355721018E+00, 6.815359885905728E-01 9 6.924705151748573E+01 1.E+02 1.458011757503878E+02, 1.543636326810381E+01, 6.162654947094246E+00, 7.477391878505009E-01 10 6.900016317528862E+01 1.E+01 1.856204656009232E+02, 1.600685714396648E+01, 6.210485740106042E+00, 1.190160174474626E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768611111___19_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (126/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4768611111___20_-_5//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08871865] ExpDataY[1][LengthExpRange] = [ 0.65940708] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698402/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.051367281203198E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.051367281203198E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.051367281203198E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.051367281203198E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.051367281203198E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.051367281203198E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.051367281203198E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.050929112278896E+01 1.E+03 1.304935448659991E+02, 1.502154451640946E+01, 5.947844591343666E+00, 4.190935478607168E-01 9 4.050304215322181E+01 1.E+02 1.411556472965465E+02, 1.521856071038088E+01, 6.043057305008480E+00, 5.535872439100460E-01 10 4.044322634522590E+01 1.E+01 1.411556472965465E+02, 1.603821393862202E+01, 6.475914989913949E+00, 1.133427400400712E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768611111___20_-_5/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (127/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4768055556___0_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0439307] ExpDataY[1][LengthExpRange] = [ 1.48569388] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692689/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.069301075855410E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.069301075855410E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.069301075855410E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.069301075855410E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.069301075855410E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.069301075855410E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.069301075855410E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.069149557821481E+01 1.E+03 1.240519094629850E+02, 1.480574744943534E+01, 5.000000000000000E+00, -3.568191023813894E-01 9 2.068718953275913E+01 1.E+02 1.378409738445025E+02, 1.509152603008997E+01, 3.758479031229924E+00, -3.562587503568555E-01 10 2.061471628349289E+01 1.E+01 1.776885278354650E+02, 1.574135663034163E+01, 3.758479031229924E+00, -4.934854827614060E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4768055556___0_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (128/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4768055556___1_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05542718] ExpDataY[1][LengthExpRange] = [ 1.98441114] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698329/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.823706063693997E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.823706063693997E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.823706063693997E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.823706063693997E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.823706063693997E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.823706063693997E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.823706063693997E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.823090704854508E+01 1.E+03 1.328179050342293E+02, 1.509941139332107E+01, 5.000000000000000E+00, -3.635496784611567E-01 9 3.822548604616836E+01 1.E+02 1.403297963294212E+02, 1.523274641060340E+01, 4.459266825399571E+00, -3.512079602860142E-01 10 3.805918854952203E+01 1.E+01 1.823800439682324E+02, 1.589083478815858E+01, 2.251831366029180E+00, -3.630172425782299E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4768055556___1_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (129/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4768055556___2_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06869929] ExpDataY[1][LengthExpRange] = [ 2.56075613] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691948/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.684722096484839E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.684722096484839E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.684722096484839E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.684722096484839E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.684722096484839E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.684722096484839E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.684722096484839E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.681794742908347E+01 1.E+03 1.438183564599589E+02, 1.546793039659767E+01, 5.000000000000000E+00, -3.540059162134887E-01 9 6.681011447734993E+01 1.E+02 1.471905270064133E+02, 1.551779375673616E+01, 4.808716125254842E+00, -3.464120287259059E-01 10 6.665643117998934E+01 1.E+01 1.741074585454204E+02, 1.589503752743115E+01, 3.480309042894800E+00, -3.047013512957863E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4768055556___2_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (130/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4768055556___3_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08490897] ExpDataY[1][LengthExpRange] = [ 3.19384839] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699686/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.103417314548671E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.103417314548671E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.103417314548671E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.103417314548671E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.103417314548671E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.103417314548671E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.103417314548671E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.101832221806573E+02 1.E+03 1.570389670990493E+02, 1.591082551686552E+01, 5.000000000000000E+00, -3.120985861727329E-01 9 1.101714652623851E+02 1.E+02 1.582984099540407E+02, 1.592600004718498E+01, 4.945739881754899E+00, -3.094774951733696E-01 10 1.100253816665948E+02 1.E+01 1.699138135918317E+02, 1.606335246678399E+01, 4.478208025232355E+00, -2.872605752955450E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4768055556___3_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (131/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4768055556___4_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10484996] ExpDataY[1][LengthExpRange] = [ 3.85150399] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691630/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.716582258586048E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.716582258586048E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.716582258586048E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.716582258586048E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.716582258586048E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.716582258586048E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.716582258586048E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.707503770521766E+02 1.E+03 1.721518161945302E+02, 1.641711129325728E+01, 5.000000000000000E+00, -2.162748468228780E-01 9 1.707348679517009E+02 1.E+02 1.725409025306197E+02, 1.642088275762558E+01, 4.988727133164610E+00, -2.157281799573633E-01 10 1.705750960522784E+02 1.E+01 1.762985686701012E+02, 1.645711063359540E+01, 4.885343701396414E+00, -2.105173300443433E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4768055556___4_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (132/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4768055556___5_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.12856205] ExpDataY[1][LengthExpRange] = [ 4.49227376] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699968/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.513114316064838E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.513114316064838E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.513114316064838E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.513114316064838E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.513114316064838E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.513114316064838E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.513114316064838E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.467265137179619E+02 1.E+03 1.884801279441849E+02, 1.696411549782668E+01, 5.000000000000000E+00, -4.652873437173428E-02 9 2.467165719569788E+02 1.E+02 1.885606142730562E+02, 1.696474290588451E+01, 5.000007831127982E+00, -4.649538148999999E-02 10 2.466191300903675E+02 1.E+01 1.893483025452379E+02, 1.697087676151446E+01, 5.001053537543724E+00, -4.616605197017471E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4768055556___5_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (133/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4768055556___6_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.15516733] ExpDataY[1][LengthExpRange] = [ 5.06952253] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693299/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.458898266361712E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.458898266361712E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.458898266361712E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.458898266361712E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.458898266361712E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.458898266361712E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.458898266361712E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.458898266361712E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 3.458888815001092E+02 1.E+04 1.105050237332669E+02, 1.435192200091914E+01, 3.907306530218874E+00, 2.068246844390275E-02 10 3.458734133915852E+02 1.E+03 1.334129048215174E+02, 1.496715517898768E+01, 2.669896516450041E+00, -1.021484580288998E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4768055556___6_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (134/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4768055556___7_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.18297321] ExpDataY[1][LengthExpRange] = [ 5.53699906] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696212/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.473072830680841E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.473072830680841E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.473072830680841E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.473072830680841E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.473072830680841E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.473072830680841E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.473072830680841E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.473072830680841E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.473058667978690E+02 1.E+04 1.120612312716502E+02, 1.440405550264081E+01, 3.807901290578704E+00, 5.362171983643605E-02 10 4.472890417724834E+02 1.E+03 1.334105959767585E+02, 1.495985162597835E+01, 2.814904904026347E+00, -4.858791329427389E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4768055556___7_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (135/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4768055556___8_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.20978795] ExpDataY[1][LengthExpRange] = [ 5.8549179] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691145/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.434484907725659E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.434484907725659E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.434484907725659E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.434484907725659E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.434484907725659E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.434484907725659E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.434484907725659E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.434484907725659E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.434465438658543E+02 1.E+04 1.133900781815367E+02, 1.444857234315053E+01, 3.749895505696632E+00, 9.150444699820792E-02 10 5.434287770339002E+02 1.E+03 1.333575413173222E+02, 1.495490412702967E+01, 2.945398208621139E+00, 1.035084638180582E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4768055556___8_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (136/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4768055556___9_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23332637] ExpDataY[1][LengthExpRange] = [ 5.99544302] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698788/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.203824562661268E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.203824562661268E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.203824562661268E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.203824562661268E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.203824562661268E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.203824562661268E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.203824562661268E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.203824562661268E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.203800270108136E+02 1.E+04 1.143736051576315E+02, 1.448152084408526E+01, 3.741087016003808E+00, 1.302139296510017E-01 10 6.203614923822018E+02 1.E+03 1.334024939512244E+02, 1.495483561174772E+01, 3.066401216073613E+00, 7.125495851810226E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4768055556___9_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (137/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4768055556___10_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.25157565] ExpDataY[1][LengthExpRange] = [ 5.94653353] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695518/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.656381819997091E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.656381819997091E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.656381819997091E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.656381819997091E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.656381819997091E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.656381819997091E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.656381819997091E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.656381819997091E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.656354523598926E+02 1.E+04 1.149207579550508E+02, 1.449985065609092E+01, 3.784323222917950E+00, 1.651141877299035E-01 10 6.656162124356390E+02 1.E+03 1.335983328383646E+02, 1.495949811713995E+01, 3.186811291388150E+00, 1.310798164733650E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4768055556___10_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (138/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4768055556___11_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.26303532] ExpDataY[1][LengthExpRange] = [ 5.71351305] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695783/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.714818292849372E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.714818292849372E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.714818292849372E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.714818292849372E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.714818292849372E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.714818292849372E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.714818292849372E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.714818292849372E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.714790785295592E+02 1.E+04 1.149803929097281E+02, 1.450184844835017E+01, 3.876920402934277E+00, 1.921393905944344E-01 10 6.714591783743116E+02 1.E+03 1.339512432817824E+02, 1.496817212346886E+01, 3.312610262404667E+00, 1.883555226734136E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4768055556___11_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (139/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4768055556___12_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.26681636] ExpDataY[1][LengthExpRange] = [ 5.31810759] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692158/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.370225143629629E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.370225143629629E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.370225143629629E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.370225143629629E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.370225143629629E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.370225143629629E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.370225143629629E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.370225143629629E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.370200277820207E+02 1.E+04 1.145484625617276E+02, 1.448737862950379E+01, 4.010698902132345E+00, 2.086488721400046E-01 10 6.369995573634234E+02 1.E+03 1.344518013022182E+02, 1.498075697279664E+01, 3.444965849559021E+00, 2.438678421834388E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4768055556___12_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (140/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4768055556___13_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.26264483] ExpDataY[1][LengthExpRange] = [ 4.79522529] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698383/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.683861244651977E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.683861244651977E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.683861244651977E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.683861244651977E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.683861244651977E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.683861244651977E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.683861244651977E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.683861244651977E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.683840990101934E+02 1.E+04 1.136681703152848E+02, 1.445788852881971E+01, 4.172782144874998E+00, 2.137861403942127E-01 10 5.683632604747064E+02 1.E+03 1.350709379878678E+02, 1.499765705500477E+01, 3.582536200918903E+00, 3.003091262787895E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4768055556___13_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (141/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4768055556___14_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.25083414] ExpDataY[1][LengthExpRange] = [ 4.18807955] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697337/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.769397794306963E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.769397794306963E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.769397794306963E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.769397794306963E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.769397794306963E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.769397794306963E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.769397794306963E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.769397787162061E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.082728870675445E+00 9 4.769397787162061E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.082728870675445E+00 10 4.769397787162061E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 2.082728870675445E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4768055556___14_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (142/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4768055556___15_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23226772] ExpDataY[1][LengthExpRange] = [ 3.54251963] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695906/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.762670269260910E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.762670269260910E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.762670269260910E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.762670269260910E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.762670269260910E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.762670269260910E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.762670269260910E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.762670235517239E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.939415361703115E+00 9 3.762670235517239E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.939415361703115E+00 10 3.762670230730183E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 9.447704175551501E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4768055556___15_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (143/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4768055556___16_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.20838331] ExpDataY[1][LengthExpRange] = [ 2.90151052] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693588/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.789701035869533E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.789701035869533E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.789701035869533E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.789701035869533E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.789701035869533E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.789701035869533E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.789701035869533E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.789700988409433E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.730021520900744E+00 9 2.789700988409433E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.730021520900744E+00 10 2.789700988245728E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 1.600229847626500E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4768055556___16_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (144/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4768055556___17_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.18110866] ExpDataY[1][LengthExpRange] = [ 2.30062886] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695844/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.942861967840386E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.942861967840386E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.942861967840386E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.942861967840386E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.942861967840386E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.942861967840386E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.942861967840386E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.928775544092994E+02 1.E+03 1.765664832328336E+02, 1.656500421136008E+01, 2.919356268359729E+00, 1.476896289049869E+00 9 1.928695897294257E+02 1.E+02 1.767125510307136E+02, 1.656633738630921E+01, 2.923075103757220E+00, 1.477427002099459E+00 10 1.927898190271737E+02 1.E+01 1.781435909068639E+02, 1.657937279680052E+01, 2.960978404142677E+00, 1.482665290402585E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4768055556___17_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (145/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4768055556___18_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.15269058] ExpDataY[1][LengthExpRange] = [ 1.76521793] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692034/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.270574170020780E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.270574170020780E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.270574170020780E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.270574170020780E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.270574170020780E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.270574170020780E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.270574170020780E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.267937750130407E+02 1.E+03 1.610842268912513E+02, 1.604634316027316E+01, 3.813090307728786E+00, 1.200987678622432E+00 9 1.267837300643926E+02 1.E+02 1.618103633699991E+02, 1.605458436636019E+01, 3.819930960466299E+00, 1.203750454057006E+00 10 1.266712652068564E+02 1.E+01 1.687523689107512E+02, 1.613254169207014E+01, 3.894334448412549E+00, 1.230238534244672E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4768055556___18_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (146/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4768055556___19_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.125397] ExpDataY[1][LengthExpRange] = [ 1.30950318] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692284/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.803279351632129E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.803279351632129E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.803279351632129E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.803279351632129E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.803279351632129E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.803279351632129E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.803279351632129E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.798564875471023E+01 1.E+03 1.472409730390185E+02, 1.558258927057958E+01, 4.391924374746567E+00, 9.224305568802146E-01 9 7.797792749793774E+01 1.E+02 1.496009608539618E+02, 1.561563630316061E+01, 4.399475834029534E+00, 9.358711906975867E-01 10 7.785227967300060E+01 1.E+01 1.702634083956573E+02, 1.589449691414658E+01, 4.500743289205471E+00, 1.050937449323934E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4768055556___19_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (147/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4768055556___20_-_6//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10113622] ExpDataY[1][LengthExpRange] = [ 0.93755206] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691191/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.505442969122259E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.505442969122259E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.505442969122259E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.505442969122259E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.505442969122259E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.505442969122259E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.505442918728203E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 2.342344698047600E+00, 0.000000000000000E+00 8 4.505442918728203E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 2.342344698047600E+00, 0.000000000000000E+00 9 4.505442918728203E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 2.342344698047600E+00, 0.000000000000000E+00 10 4.505350637316222E+01 1.E+03 1.174360236795447E+02, 1.458411297259522E+01, 2.260543956610900E+00, -1.947504001301226E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4768055556___20_-_6/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (148/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4767500000___0_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03949383] ExpDataY[1][LengthExpRange] = [ 1.37800688] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693411/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.050096477680992E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.050096477680992E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.050096477680992E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.050096477680992E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.050096477680992E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.050096477680992E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.050096477680992E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.049951732708450E+01 1.E+03 1.237608602885268E+02, 1.479599719767658E+01, 5.000000000000000E+00, -6.026956167157412E-01 9 2.049489739991346E+01 1.E+02 1.378755328612394E+02, 1.509007954468402E+01, 3.373324053751197E+00, -5.438238181287619E-01 10 2.042944416484482E+01 1.E+01 1.754761300038886E+02, 1.570291663662278E+01, 3.373324053751197E+00, -6.049458469113590E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4767500000___0_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (149/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4767500000___1_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05018402] ExpDataY[1][LengthExpRange] = [ 1.86228554] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699298/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.763843645620103E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.763843645620103E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.763843645620103E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.763843645620103E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.763843645620103E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.763843645620103E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.763843645620103E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.763271538873774E+01 1.E+03 1.323241019958643E+02, 1.508286881481822E+01, 5.000000000000000E+00, -6.983005375543704E-01 9 3.762710101755127E+01 1.E+02 1.401172072325618E+02, 1.522237511373328E+01, 4.256760208771306E+00, -6.381808481710579E-01 10 3.748412906906300E+01 1.E+01 1.818962095106384E+02, 1.587850532061682E+01, 4.256760208771306E+00, -4.875930277985375E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4767500000___1_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (150/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4767500000___2_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0625576] ExpDataY[1][LengthExpRange] = [ 2.43449005] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699279/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.542803483523898E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.542803483523898E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.542803483523898E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.542803483523898E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.542803483523898E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.542803483523898E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.542803483523898E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.540173739769190E+01 1.E+03 1.430411183555016E+02, 1.544189264244276E+01, 5.000000000000000E+00, -7.947264476604543E-01 9 6.539384815803221E+01 1.E+02 1.466035806658505E+02, 1.549523303190147E+01, 4.726333913479614E+00, -7.601078042474545E-01 10 6.522569523894012E+01 1.E+01 1.744637358615823E+02, 1.588933142900428E+01, 2.860983254675395E+00, -5.389784107452030E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4767500000___2_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (151/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4767500000___3_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07783706] ExpDataY[1][LengthExpRange] = [ 3.07872919] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696334/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.074081538345409E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.074081538345409E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.074081538345409E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.074081538345409E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.074081538345409E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.074081538345409E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.074081538345409E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.072714077588224E+02 1.E+03 1.558870347330854E+02, 1.587223537166692E+01, 5.000000000000000E+00, -8.723028625786686E-01 9 1.072597726247021E+02 1.E+02 1.572509180086195E+02, 1.588895441534813E+01, 4.918462645738360E+00, -8.583267431522023E-01 10 1.071091429848617E+02 1.E+01 1.697248156106627E+02, 1.603877681979434E+01, 4.213672363873032E+00, -7.366110195316096E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4767500000___3_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (152/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4767500000___4_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09681808] ExpDataY[1][LengthExpRange] = [ 3.76702765] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698745/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.661397164236641E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.661397164236641E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.661397164236641E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.661397164236641E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.661397164236641E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.661397164236641E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.661397164236641E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.653878228512118E+02 1.E+03 1.705362909196601E+02, 1.636299062084759E+01, 5.000000000000000E+00, -9.045565818720356E-01 9 1.653723396108015E+02 1.E+02 1.709746365176987E+02, 1.636733618778799E+01, 4.980734141952279E+00, -9.002189932360110E-01 10 1.652106654211223E+02 1.E+01 1.751942058215654E+02, 1.640891219160888E+01, 4.801313195436892E+00, -8.586130373122265E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4767500000___4_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (153/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4767500000___5_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11950603] ExpDataY[1][LengthExpRange] = [ 4.46033298] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692362/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.417348347299671E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.417348347299671E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.417348347299671E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.417348347299671E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.417348347299671E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.417348347299671E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.417348347299671E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.379899387166338E+02 1.E+03 1.863356880885275E+02, 1.689227599907956E+01, 5.000000000000000E+00, -8.658682617003898E-01 9 2.379782137472425E+02 1.E+02 1.864379331746156E+02, 1.689309530260311E+01, 4.997724167170971E+00, -8.647508214298369E-01 10 2.378631819956847E+02 1.E+01 1.874365293626856E+02, 1.690108657210593E+01, 4.976532569144205E+00, -8.537439936015020E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4767500000___5_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (154/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4767500000___6_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.14499178] ExpDataY[1][LengthExpRange] = [ 5.11170426] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699561/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.305072281573756E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.305072281573756E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.305072281573756E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.305072281573756E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.305072281573756E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.305072281573756E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.305072281573756E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.305072281573756E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 3.305062956386683E+02 1.E+04 1.102358362232712E+02, 1.434290412353281E+01, 3.489467178053052E+00, -7.402262214668362E-02 10 3.304935860824552E+02 1.E+03 1.319365067639711E+02, 1.492888626771516E+01, 3.489467178053052E+00, -2.860591721850644E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4767500000___6_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (155/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4767500000___7_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17159342] ExpDataY[1][LengthExpRange] = [ 5.67137037] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698579/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.244218198825406E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.244218198825406E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.244218198825406E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.244218198825406E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.244218198825406E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.244218198825406E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.244218198825406E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.244218198825406E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.244204266027056E+02 1.E+04 1.117418303324128E+02, 1.439335545753567E+01, 3.325127670932718E+00, -5.271875794328399E-02 10 4.244049496885953E+02 1.E+03 1.317407862864598E+02, 1.491731785510471E+01, 2.046789519758031E+00, -2.374331323415119E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4767500000___7_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (156/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4767500000___8_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.1971927] ExpDataY[1][LengthExpRange] = [ 6.09289667] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698992/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.118912676373877E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.118912676373877E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.118912676373877E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.118912676373877E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.118912676373877E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.118912676373877E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.118912676373877E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.118912676373877E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.118893571406803E+02 1.E+04 1.130317639971123E+02, 1.443656869049410E+01, 3.208912021799477E+00, -2.436755506570990E-02 10 5.118734921664944E+02 1.E+03 1.315154029090450E+02, 1.490859590114221E+01, 2.165027220321457E+00, -1.871637977324627E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4767500000___8_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (157/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4767500000___9_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.21963672] ExpDataY[1][LengthExpRange] = [ 6.3393822] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692073/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.799918222496938E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.799918222496938E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.799918222496938E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.799918222496938E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.799918222496938E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.799918222496938E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.799918222496938E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.799918222496938E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.799894434731664E+02 1.E+04 1.139932391157690E+02, 1.446877844634124E+01, 3.153413549788159E+00, 8.033155134963913E-03 10 5.799733163009328E+02 1.E+03 1.314141489520586E+02, 1.490533364142964E+01, 2.265253433880854E+00, -1.374226083639760E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4767500000___9_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (158/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4767500000___10_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23707744] ExpDataY[1][LengthExpRange] = [ 6.38859557] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697156/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.175476479347417E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.175476479347417E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.175476479347417E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.175476479347417E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.175476479347417E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.175476479347417E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.175476479347417E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.175476479347417E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.175449796238826E+02 1.E+04 1.145381554894092E+02, 1.448703333731323E+01, 3.165970877570981E+00, 4.093072308447413E-02 10 6.175285970226103E+02 1.E+03 1.314920934100919E+02, 1.490738436986188E+01, 2.362367015937805E+00, -9.001565126884656E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4767500000___10_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (159/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4767500000___11_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.24817431] ExpDataY[1][LengthExpRange] = [ 6.23610337] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692079/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.180768663291939E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.180768663291939E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.180768663291939E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.180768663291939E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.180768663291939E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.180768663291939E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.180768663291939E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.180768663291939E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.180741808174498E+02 1.E+04 1.146149816442348E+02, 1.448960704083751E+01, 3.247293012223664E+00, 7.102805058687225E-02 10 6.180575213628820E+02 1.E+03 1.317554554056543E+02, 1.491394665672715E+01, 2.466425207494383E+00, -4.535681469270204E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4767500000___11_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (160/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4767500000___12_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.25215866] ExpDataY[1][LengthExpRange] = [ 5.89587125] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699199/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.815556189045127E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.815556189045127E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.815556189045127E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.815556189045127E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.815556189045127E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.815556189045127E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.815556189045127E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.815556189045127E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.815531932541055E+02 1.E+04 1.142160538018353E+02, 1.447624281761315E+01, 3.390817545485620E+00, 9.585701471486573E-02 10 5.815362648334417E+02 1.E+03 1.321955541158554E+02, 1.492483500720219E+01, 2.578518470492337E+00, -1.665377787989891E-03 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4767500000___12_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (161/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4767500000___13_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.24881399] ExpDataY[1][LengthExpRange] = [ 5.39822578] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691446/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.143734659194954E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.143734659194954E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.143734659194954E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.143734659194954E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.143734659194954E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.143734659194954E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.143734659194954E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.143734659194954E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 5.143714909555811E+02 1.E+04 1.133786386585075E+02, 1.444818911509492E+01, 3.583147602302903E+00, 1.139662983140597E-01 10 5.143543889956293E+02 1.E+03 1.327884780275997E+02, 1.494049161413696E+01, 2.692466293047331E+00, 4.510428034120792E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4767500000___13_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (162/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4767500000___14_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.23844017] ExpDataY[1][LengthExpRange] = [ 4.78556971] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692397/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.275329626359482E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.275329626359482E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.275329626359482E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.275329626359482E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.275329626359482E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.275329626359482E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.275329626359482E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.275329626359482E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.275315016568480E+02 1.E+04 1.121795155912346E+02, 1.440801806948307E+01, 3.805759486654329E+00, 1.247732446303708E-01 10 4.275145037159193E+02 1.E+03 1.334605545951096E+02, 1.496073428175951E+01, 2.801243028265795E+00, 1.000433662885358E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4767500000___14_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (163/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4767500000___15_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.22183908] ExpDataY[1][LengthExpRange] = [ 4.10661391] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699851/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.337714893236294E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.337714893236294E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.337714893236294E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.337714893236294E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.337714893236294E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.337714893236294E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.337714893236294E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.337714893236294E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 3.337704973972092E+02 1.E+04 1.107239302147324E+02, 1.435925544598779E+01, 4.037844211975167E+00, 1.282700600432889E-01 10 3.337542040448396E+02 1.E+03 1.340375287872245E+02, 1.498263366301208E+01, 2.905716734699149E+00, 1.666513248419342E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4767500000___15_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (164/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4767500000___16_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.20030796] ExpDataY[1][LengthExpRange] = [ 3.41012402] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699795/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.446041039225923E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.446041039225923E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.446041039225923E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.446041039225923E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.446041039225923E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.446041039225923E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.446041039225923E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.446041039225923E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 2.446034790736661E+02 1.E+04 1.091308783241832E+02, 1.430588764572004E+01, 4.259728790396681E+00, 1.248077924835500E-01 10 2.445889055549436E+02 1.E+03 1.342148634653597E+02, 1.499858233304105E+01, 3.020471872691812E+00, 2.432489936146222E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4767500000___16_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (165/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4767500000___17_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17558517] ExpDataY[1][LengthExpRange] = [ 2.7392651] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695806/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.681879298145391E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.681879298145391E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.681879298145391E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.681879298145391E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.681879298145391E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.681879298145391E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.681879298145391E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.669255967599717E+02 1.E+03 1.751599649512357E+02, 1.651788534753499E+01, 5.000000000000000E+00, 1.150657447975117E+00 9 1.669100034980785E+02 1.E+02 1.754649594463246E+02, 1.652072177642042E+01, 4.996976392245498E+00, 1.149844625885147E+00 10 1.667516480193104E+02 1.E+01 1.784257220059315E+02, 1.654814223505841E+01, 4.971890326522971E+00, 1.141919777141635E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4767500000___17_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (166/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4767500000___18_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.14969242] ExpDataY[1][LengthExpRange] = [ 2.12745042] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691800/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.084874015487368E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.084874015487368E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.084874015487368E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.084874015487368E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.084874015487368E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.084874015487368E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.084874015487368E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.082629664671519E+02 1.E+03 1.598368489984208E+02, 1.600455555695221E+01, 5.000000000000000E+00, 1.002363458139267E+00 9 1.082503948186942E+02 1.E+02 1.608670660344749E+02, 1.601646358634152E+01, 4.980869917155885E+00, 1.001691800320383E+00 10 1.081025404621648E+02 1.E+01 1.705328262849264E+02, 1.612651189961977E+01, 4.822258490338911E+00, 9.954692234586096E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4767500000___18_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (167/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4767500000___19_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.12465617] ExpDataY[1][LengthExpRange] = [ 1.59625071] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696914/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.568937409278534E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.568937409278534E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.568937409278534E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.568937409278534E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.568937409278534E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.568937409278534E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.568937409278534E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.564911112231330E+01 1.E+03 1.460806520511492E+02, 1.554371810544168E+01, 2.429360791402185E+00, 8.209357115143719E-01 9 6.564506250476515E+01 1.E+02 1.475397020318471E+02, 1.556452774498147E+01, 2.441543238077998E+00, 8.158640120165975E-01 10 6.558918348582185E+01 1.E+01 1.609094664198631E+02, 1.575087655582703E+01, 2.565636981064200E+00, 7.699714719660746E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4767500000___19_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (168/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4767500000___20_-_7//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10215725] ExpDataY[1][LengthExpRange] = [ 1.15546754] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691191/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.741463264499173E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.741463264499173E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.741463264499173E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.741463264499173E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.741463264499173E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.741463264499173E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.741463264499173E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.740668152664013E+01 1.E+03 1.343534163203380E+02, 1.515085157025394E+01, 3.342379908234288E+00, 6.297556296495259E-01 9 3.740311020840536E+01 1.E+02 1.390420944535391E+02, 1.523191988144859E+01, 3.339529953774733E+00, 6.242112143558957E-01 10 3.730713907185997E+01 1.E+01 1.733802463369723E+02, 1.578079940323771E+01, 3.378492335759255E+00, 5.859478448203510E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4767500000___20_-_7/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (169/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4766944444___0_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02640029] ExpDataY[1][LengthExpRange] = [ 1.09811501] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692765/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.489287218728455E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.489287218728455E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.489287218728455E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.489287218728455E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.489287218728455E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.489287218728455E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.489287218728455E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.489222415886340E+01 1.E+03 1.192889965459589E+02, 1.464618818402709E+01, 5.000000000000000E+00, -7.064204432652578E-01 9 1.488730327607991E+01 1.E+02 1.380969842275178E+02, 1.507191531023613E+01, 2.170924748348511E+00, -5.957139083098772E-01 10 1.486299129849330E+01 1.E+01 1.627407516635495E+02, 1.547211113399213E+01, 2.170924748348511E+00, -6.231918389118952E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766944444___0_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (170/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4766944444___1_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03422053] ExpDataY[1][LengthExpRange] = [ 1.50305745] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691475/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.717100035510683E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.717100035510683E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.717100035510683E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.717100035510683E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.717100035510683E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.717100035510683E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.717100035510683E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.716880376099933E+01 1.E+03 1.262381665669238E+02, 1.487898782989704E+01, 5.000000000000000E+00, -8.521827607791983E-01 9 2.716367758817595E+01 1.E+02 1.381871530399221E+02, 1.511703467546978E+01, 3.469796524665608E+00, -7.014193575338536E-01 10 2.707109223420202E+01 1.E+01 1.785650381738548E+02, 1.577172495955411E+01, 3.469796524665608E+00, -5.783986576349440E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766944444___1_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (171/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4766944444___2_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04375742] ExpDataY[1][LengthExpRange] = [ 1.99236478] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694186/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.701876385201761E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.701876385201761E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.701876385201761E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.701876385201761E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.701876385201761E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.701876385201761E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.701876385201761E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.701042679785191E+01 1.E+03 1.348954957349141E+02, 1.516901140953301E+01, 5.000000000000000E+00, -1.011311509953974E+00 9 4.700416704714579E+01 1.E+02 1.413352724691454E+02, 1.527933382970373E+01, 4.323140296882056E+00, -9.001786848376654E-01 10 4.685340158967256E+01 1.E+01 1.804877951523338E+02, 1.588207560701563E+01, 4.323140296882056E+00, -4.652421060455826E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766944444___2_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (172/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4766944444___3_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05615429] ExpDataY[1][LengthExpRange] = [ 2.55696834] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694541/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.689904538067381E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.689904538067381E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.689904538067381E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.689904538067381E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.689904538067381E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.689904538067381E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.689904538067381E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.686422516995266E+01 1.E+03 1.452356105853563E+02, 1.551540890304921E+01, 5.000000000000000E+00, -1.164926893356803E+00 9 7.685569637570481E+01 1.E+02 1.482244890780853E+02, 1.555861306833312E+01, 4.752066485579116E+00, -1.106569161091601E+00 10 7.668576014487937E+01 1.E+01 1.726560201088897E+02, 1.589550354884595E+01, 2.927807532382311E+00, -6.920486548243932E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766944444___3_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (173/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4766944444___4_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07205337] ExpDataY[1][LengthExpRange] = [ 3.17689873] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696420/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.185286605054270E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.185286605054270E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.185286605054270E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.185286605054270E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.185286605054270E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.185286605054270E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.185286605054270E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.183752986704238E+02 1.E+03 1.569965049011952E+02, 1.590940300993124E+01, 5.000000000000000E+00, -1.287934829779894E+00 9 1.183634702572738E+02 1.E+02 1.582247622845585E+02, 1.592421116501061E+01, 4.922030381830190E+00, -1.263684238318623E+00 10 1.182124802136830E+02 1.E+01 1.695561528857277E+02, 1.605835141139335E+01, 4.233949192389293E+00, -1.048144903625817E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766944444___4_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (174/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4766944444___5_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09130639] ExpDataY[1][LengthExpRange] = [ 3.82122504] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695773/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.718398125465914E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.718398125465914E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.718398125465914E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.718398125465914E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.718398125465914E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.718398125465914E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.718398125465914E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.711754575007207E+02 1.E+03 1.696628511299548E+02, 1.633373007558065E+01, 5.000000000000000E+00, -1.355845164384278E+00 9 1.711605254409875E+02 1.E+02 1.701199546251473E+02, 1.633831738080245E+01, 4.978438697825177E+00, -1.347152265240238E+00 10 1.710029743375666E+02 1.E+01 1.745172608793631E+02, 1.638216537591535E+01, 4.776837387875585E+00, -1.263790929117158E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766944444___5_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (175/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4766944444___6_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11293569] ExpDataY[1][LengthExpRange] = [ 4.44992913] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698881/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.340625805531740E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.340625805531740E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.340625805531740E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.340625805531740E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.340625805531740E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.340625805531740E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.340625805531740E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.315310925481777E+02 1.E+03 1.824943547856330E+02, 1.676358997373800E+01, 5.000000000000000E+00, -1.351619055730682E+00 9 2.315174532564574E+02 1.E+02 1.826422663275175E+02, 1.676483631878564E+01, 4.995463105053518E+00, -1.348692380185562E+00 10 2.313823536071423E+02 1.E+01 1.840842970717212E+02, 1.677696355830893E+01, 4.952650322363299E+00, -1.319946800680953E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766944444___6_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (176/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4766944444___7_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13534258] ExpDataY[1][LengthExpRange] = [ 5.01766283] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698053/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.993999050371407E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.993999050371407E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.993999050371407E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.993999050371407E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.993999050371407E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.993999050371407E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.993999050371407E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.993999050371407E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 2.993991118116509E+02 1.E+04 1.094614503457798E+02, 1.431696192295587E+01, 3.274202208039012E+00, -1.270049023971618E-01 10 2.993877159442391E+02 1.E+03 1.311077398030345E+02, 1.491072066665145E+01, 3.274202208039012E+00, -3.529333150343221E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766944444___7_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (177/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4766944444___8_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.1566676] ExpDataY[1][LengthExpRange] = [ 5.47893411] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698037/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.596518942902850E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.596518942902850E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.596518942902850E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.596518942902850E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.596518942902850E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.596518942902850E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.596518942902850E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.596518942902850E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 3.596508261617233E+02 1.E+04 1.105037236810994E+02, 1.435187844740091E+01, 3.130694827756666E+00, -1.117617629737601E-01 10 3.596385994601277E+02 1.E+03 1.309871855337347E+02, 1.490201383333686E+01, 3.130694827756666E+00, -3.098844171860985E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766944444___8_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (178/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4766944444___9_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.17516409] ExpDataY[1][LengthExpRange] = [ 5.79389415] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695328/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.058064526439486E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.058064526439486E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.058064526439486E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.058064526439486E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.058064526439486E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.058064526439486E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.058064526439486E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.058064526439486E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.058051378534013E+02 1.E+04 1.112890012141246E+02, 1.437818552186756E+01, 3.043884512611830E+00, -9.100640387646834E-02 10 4.057924209831902E+02 1.E+03 1.308606648157028E+02, 1.489561194987278E+01, 3.043884512611830E+00, -2.701815568562375E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766944444___9_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (179/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4766944444___10_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.18946443] ExpDataY[1][LengthExpRange] = [ 5.93378151] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699825/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.301946897421062E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.301946897421062E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.301946897421062E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.301946897421062E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.301946897421062E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.301946897421062E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.301946897421062E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.301946897421062E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.301932209199430E+02 1.E+04 1.117459762103446E+02, 1.439349434558789E+01, 3.024226626360204E+00, -6.670835117485467E-02 10 4.301802142164593E+02 1.E+03 1.308482272722601E+02, 1.489392218531849E+01, 3.024226626360204E+00, -2.332826025958197E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766944444___10_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (180/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4766944444___11_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.19868563] ExpDataY[1][LengthExpRange] = [ 5.88504968] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699874/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.285174413454571E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.285174413454571E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.285174413454571E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.285174413454571E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.285174413454571E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.285174413454571E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.285174413454571E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.285174413454571E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.285159583167643E+02 1.E+04 1.118306440946191E+02, 1.439633074976060E+01, 3.076071846491917E+00, -4.082928771091575E-02 10 4.285027905731083E+02 1.E+03 1.309985236465200E+02, 1.489763122028493E+01, 3.076071846491917E+00, -1.978812213165942E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766944444___11_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (181/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4766944444___12_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.20239906] ExpDataY[1][LengthExpRange] = [ 5.65143716] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695637/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.010346713499640E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.010346713499640E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.010346713499640E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.010346713499640E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.010346713499640E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.010346713499640E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.010346713499640E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.010346713499640E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.010333186281263E+02 1.E+04 1.115326998781258E+02, 1.438634951361142E+01, 3.196292361756481E+00, -1.512200865061673E-02 10 4.010201177709587E+02 1.E+03 1.313088031898639E+02, 1.490663999028255E+01, 3.196292361756481E+00, -1.613685328943446E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766944444___12_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (182/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4766944444___13_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.2005423] ExpDataY[1][LengthExpRange] = [ 5.25357637] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696580/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.524926442931189E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.524926442931189E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.524926442931189E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.524926442931189E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.524926442931189E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.524926442931189E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.524926442931189E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.524926442931189E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 3.524915258935179E+02 1.E+04 1.108774646090141E+02, 1.436439890116992E+01, 3.374099415820616E+00, 8.847420884408630E-03 10 3.524784905213425E+02 1.E+03 1.317275914976897E+02, 1.492019006882112E+01, 3.374099415820616E+00, -1.196367480526407E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766944444___13_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (183/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4766944444___14_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.19335416] ExpDataY[1][LengthExpRange] = [ 4.72615301] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691162/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.908203021255882E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.908203021255882E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.908203021255882E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.908203021255882E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.908203021255882E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.908203021255882E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.908203021255882E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.908203021255882E+02 1.E+05 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 2.908194585827208E+02 1.E+04 1.099227802396919E+02, 1.433241663822874E+01, 3.592383418762904E+00, 2.958661981535049E-02 10 2.908069375989324E+02 1.E+03 1.321370455452098E+02, 1.493607326319559E+01, 3.592383418762904E+00, -6.798479563114694E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766944444___14_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (184/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4766944444___15_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.18137279] ExpDataY[1][LengthExpRange] = [ 4.11308113] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691553/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.250646137096337E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.250646137096337E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.250646137096337E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.250646137096337E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.250646137096337E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.250646137096337E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.250646137096337E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.208655149173441E+02 1.E+03 1.874942675339525E+02, 1.693108882705083E+01, 5.000000000000000E+00, 4.564594485111675E-01 9 2.208547177603165E+02 1.E+02 1.875848668413514E+02, 1.693180405891500E+01, 4.999131996111693E+00, 4.560426420709491E-01 10 2.207488923527767E+02 1.E+01 1.884707119272796E+02, 1.693878914979488E+01, 4.991670169047450E+00, 4.519308198354636E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766944444___15_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (185/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4766944444___16_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.16547406] ExpDataY[1][LengthExpRange] = [ 3.46156791] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694984/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.632761114393671E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.632761114393671E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.632761114393671E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.632761114393671E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.632761114393671E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.632761114393671E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.632761114393671E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.621000074876818E+02 1.E+03 1.745683451311497E+02, 1.649806586818435E+01, 5.000000000000000E+00, 5.581128355779966E-01 9 1.620843874618500E+02 1.E+02 1.748862406018299E+02, 1.650104627762715E+01, 4.991488933788589E+00, 5.568406867378132E-01 10 1.619255825535838E+02 1.E+01 1.779660242743768E+02, 1.652979519265606E+01, 4.913295423237686E+00, 5.444579051237032E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766944444___16_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (186/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4766944444___17_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.14688404] ExpDataY[1][LengthExpRange] = [ 2.8161273] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699301/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.110025228787331E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.110025228787331E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.110025228787331E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.110025228787331E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.110025228787331E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.110025228787331E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.110025228787331E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.107353959759286E+02 1.E+03 1.613926533909993E+02, 1.605667554790287E+01, 5.000000000000000E+00, 5.943984116011771E-01 9 1.107223774945495E+02 1.E+02 1.622979057445841E+02, 1.606690296414894E+01, 4.968448518927254E+00, 5.911571402061785E-01 10 1.105731488100910E+02 1.E+01 1.708222012258049E+02, 1.616194818055363E+01, 4.690568166210273E+00, 5.608909085237030E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766944444___17_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (187/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4766944444___18_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.12709473] ExpDataY[1][LengthExpRange] = [ 2.2136243] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695324/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.074620424001185E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.074620424001185E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.074620424001185E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.074620424001185E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.074620424001185E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.074620424001185E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.074620424001185E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.068955189310651E+01 1.E+03 1.488156858055505E+02, 1.563534269749983E+01, 5.000000000000000E+00, 5.684497559436110E-01 9 7.068041672320666E+01 1.E+02 1.511494530512728E+02, 1.566722521120227E+01, 4.903868191340345E+00, 5.626419780877939E-01 10 7.053696130226056E+01 1.E+01 1.712963697651766E+02, 1.593268262397105E+01, 4.166273145873324E+00, 5.138931682416938E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766944444___18_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (188/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4766944444___19_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10765685] ExpDataY[1][LengthExpRange] = [ 1.68015787] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696880/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.233938368986284E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.233938368986284E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.233938368986284E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.233938368986284E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.233938368986284E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.233938368986284E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.233938368986284E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.232716607695781E+01 1.E+03 1.374854666178160E+02, 1.525577635780113E+01, 5.000000000000000E+00, 4.945852221486715E-01 9 4.232096448416454E+01 1.E+02 1.428642622120699E+02, 1.534399647725891E+01, 4.749263678614193E+00, 4.920195001632356E-01 10 4.215961617671270E+01 1.E+01 1.798182622515882E+02, 1.589894530269519E+01, 3.391195846085747E+00, 4.653882519677813E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766944444___19_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (189/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4766944444___20_-_8//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08988993] ExpDataY[1][LengthExpRange] = [ 1.23013041] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695710/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.388103891057713E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.388103891057713E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.388103891057713E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.388103891057713E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.388103891057713E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.388103891057713E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.388103891057713E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.387796965742450E+01 1.E+03 1.278069502483666E+02, 1.493154264490727E+01, 2.549974615100806E+00, 3.963063563244790E-01 9 2.387572901080824E+01 1.E+02 1.339186552558579E+02, 1.504993993668680E+01, 2.456903516896858E+00, 3.552635282010743E-01 10 2.380522711720434E+01 1.E+01 1.718001158545475E+02, 1.570985233270676E+01, 2.456903516896858E+00, 1.274335363252072E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766944444___20_-_8/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (190/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4766388889___0_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01052269] ExpDataY[1][LengthExpRange] = [ 0.75991556] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696742/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.992651120387890E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.992651120387890E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.992651120387890E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.992651120387890E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.992651120387890E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.992651120387890E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.992651120387890E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.992480833828116E+00 1.E+03 1.129196932639331E+02, 1.443281427754022E+01, 5.000000000000000E+00, -6.430788072851064E-01 9 7.989423892942947E+00 1.E+02 1.392183082197740E+02, 1.510590476017186E+01, 5.000000000000000E+00, -6.562285683623656E-01 10 7.975429675908899E+00 1.E+01 1.642462296157647E+02, 1.550486048013201E+01, 5.000000000000000E+00, -6.517767286254309E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4766388889___0_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (191/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4766388889___1_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01488275] ExpDataY[1][LengthExpRange] = [ 1.05483159] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696400/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.447004205428969E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.447004205428969E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.447004205428969E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.447004205428969E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.447004205428969E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.447004205428969E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.447004205428969E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.446957161382720E+01 1.E+03 1.176307334835853E+02, 1.459063578561841E+01, 5.000000000000000E+00, -7.889445323298246E-01 9 1.446607154123847E+01 1.E+02 1.383956499930095E+02, 1.507565987277207E+01, 5.000000000000000E+00, -5.857148957787311E-01 10 1.442504845816036E+01 1.E+01 1.756434070912935E+02, 1.567754364731412E+01, 5.000000000000000E+00, -6.090595775433107E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4766388889___1_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (192/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4766388889___2_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02123415] ExpDataY[1][LengthExpRange] = [ 1.4191623] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699638/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.494871625801280E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.494871625801280E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.494871625801280E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.494871625801280E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.494871625801280E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.494871625801280E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.494871625801280E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.494734293196981E+01 1.E+03 1.234570379636378E+02, 1.478581903962436E+01, 5.000000000000000E+00, -9.506910595763354E-01 9 2.494203505868858E+01 1.E+02 1.378550737757083E+02, 1.508747418453457E+01, 2.793417028678177E+00, -6.914286904153377E-01 10 2.488050964665832E+01 1.E+01 1.729601765128944E+02, 1.565983505216146E+01, 2.793417028678177E+00, -5.679536804291894E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4766388889___2_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (193/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4766388889___3_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03049882] ExpDataY[1][LengthExpRange] = [ 1.84966117] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698169/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.073448584260971E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.073448584260971E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.073448584260971E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.073448584260971E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.073448584260971E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.073448584260971E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.073448584260971E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.073027158620926E+01 1.E+03 1.303833169737259E+02, 1.501785182828899E+01, 5.000000000000000E+00, -1.113213228163805E+00 9 4.072454179681670E+01 1.E+02 1.392509255331085E+02, 1.518202432682778E+01, 3.870768886251307E+00, -9.041434685441666E-01 10 4.058866905948415E+01 1.E+01 1.815827287702130E+02, 1.585639153594650E+01, 3.870768886251307E+00, -4.102142040408556E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4766388889___3_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (194/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4766388889___4_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04301418] ExpDataY[1][LengthExpRange] = [ 2.33467132] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692166/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.273416486683019E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.273416486683019E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.273416486683019E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.273416486683019E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.273416486683019E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.273416486683019E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.273416486683019E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.272087230854824E+01 1.E+03 1.382403102881660E+02, 1.528106387447092E+01, 5.000000000000000E+00, -1.257604334267527E+00 9 6.271394219148846E+01 1.E+02 1.432157366626139E+02, 1.536164952392271E+01, 4.486528638821662E+00, -1.126550785361431E+00 10 6.256370863338422E+01 1.E+01 1.778697225215127E+02, 1.587911195051618E+01, 4.486528638821662E+00, -4.403403037649684E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4766388889___4_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (195/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4766388889___5_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0583536] ExpDataY[1][LengthExpRange] = [ 2.85338526] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697230/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.090558732797926E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.090558732797926E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.090558732797926E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.090558732797926E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.090558732797926E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.090558732797926E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.090558732797926E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.086407174084970E+01 1.E+03 1.466956512586320E+02, 1.556432077834280E+01, 5.000000000000000E+00, -1.366093408449396E+00 9 9.085524661460779E+01 1.E+02 1.493330485494803E+02, 1.560157128773675E+01, 4.781272438657552E+00, -1.295560853817918E+00 10 9.068711065067146E+01 1.E+01 1.715039638543145E+02, 1.590204011224298E+01, 3.083842863469526E+00, -7.666224862502246E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4766388889___5_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (196/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4766388889___6_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07539943] ExpDataY[1][LengthExpRange] = [ 3.37656358] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699843/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.237770360437122E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.237770360437122E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.237770360437122E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.237770360437122E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.237770360437122E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.237770360437122E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.237770360437122E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.236547126747175E+02 1.E+03 1.552725223056344E+02, 1.585164898291382E+01, 5.000000000000000E+00, -1.426064893448088E+00 9 1.236435517092106E+02 1.E+02 1.566499193505122E+02, 1.586869063588891E+01, 4.907148431056257E+00, -1.390783404671357E+00 10 1.234929673569633E+02 1.E+01 1.692534894654846E+02, 1.602143680978127E+01, 4.092306051630371E+00, -1.081770139333383E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4766388889___6_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (197/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4766388889___7_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09263014] ExpDataY[1][LengthExpRange] = [ 3.86882374] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692252/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.582809016282414E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.582809016282414E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.582809016282414E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.582809016282414E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.582809016282414E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.582809016282414E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.582809016282414E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.579589746801259E+02 1.E+03 1.633927246285199E+02, 1.612367862449465E+01, 5.000000000000000E+00, -1.431738628327256E+00 9 1.579455399117588E+02 1.E+02 1.641320056385681E+02, 1.613179144671579E+01, 4.958365570345162E+00, -1.414139269374859E+00 10 1.577929356021172E+02 1.E+01 1.711462598675688E+02, 1.620794902845125E+01, 4.574672890779410E+00, -1.249547138134214E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4766388889___7_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (198/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4766388889___8_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10850179] ExpDataY[1][LengthExpRange] = [ 4.29229955] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691842/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.900816221150476E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.900816221150476E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.900816221150476E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.900816221150476E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.900816221150476E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.900816221150476E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.900816221150476E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.893651680259887E+02 1.E+03 1.704375773096425E+02, 1.635968367416683E+01, 5.000000000000000E+00, -1.383355408054550E+00 9 1.893501870726979E+02 1.E+02 1.708624244672052E+02, 1.636390123697250E+01, 4.979280861129888E+00, -1.374052835735613E+00 10 1.891927451003212E+02 1.E+01 1.749556017554719E+02, 1.640429503714696E+01, 4.784621998971430E+00, -1.284598474614084E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4766388889___8_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (199/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4766388889___9_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.12177699] ExpDataY[1][LengthExpRange] = [ 4.61117813] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692614/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.144050522019082E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.144050522019082E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.144050522019082E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.144050522019082E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.144050522019082E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.144050522019082E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.144050522019082E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.131173550918923E+02 1.E+03 1.758187535989284E+02, 1.653995497830604E+01, 5.000000000000000E+00, -1.284949951685243E+00 9 2.131019239229594E+02 1.E+02 1.760919522488758E+02, 1.654247287157624E+01, 4.987967367346519E+00, -1.279484799208640E+00 10 2.129452214002588E+02 1.E+01 1.787412379897274E+02, 1.656679894725442E+01, 4.874060105458820E+00, -1.226301260118726E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4766388889___9_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (200/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4766388889___10_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13169375] ExpDataY[1][LengthExpRange] = [ 4.79643605] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697762/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.271684867700981E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.271684867700981E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.271684867700981E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.271684867700981E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.271684867700981E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.271684867700981E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.271684867700981E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.253527618242202E+02 1.E+03 1.790507336012077E+02, 1.664822744916619E+01, 5.000000000000000E+00, -1.142348887234845E+00 9 2.253375310982356E+02 1.E+02 1.792581349943755E+02, 1.665005707825016E+01, 4.991291890246414E+00, -1.138668563749939E+00 10 2.251850555384270E+02 1.E+01 1.812744389206889E+02, 1.666779483200051E+01, 4.908617857790603E+00, -1.102684577012486E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4766388889___10_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (201/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4766388889___11_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13794712] ExpDataY[1][LengthExpRange] = [ 4.8299853] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692404/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.260605222189871E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.260605222189871E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.260605222189871E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.260605222189871E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.260605222189871E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.260605222189871E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.260605222189871E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.240768037830298E+02 1.E+03 1.798159465759561E+02, 1.667386235489387E+01, 5.000000000000000E+00, -9.626597122695872E-01 9 2.240615034772755E+02 1.E+02 1.800117060862371E+02, 1.667557165439250E+01, 4.991639941693595E+00, -9.597912349102860E-01 10 2.239088421024967E+02 1.E+01 1.819153695201320E+02, 1.669215027751676E+01, 4.912210155807576E+00, -9.317265878238200E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4766388889___11_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (202/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4766388889___12_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.14054119] ExpDataY[1][LengthExpRange] = [ 4.70749581] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692123/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.112003495836940E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.112003495836940E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.112003495836940E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.112003495836940E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.112003495836940E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.112003495836940E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.112003495836940E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.095319902952355E+02 1.E+03 1.780129073773232E+02, 1.661345990723868E+01, 5.000000000000000E+00, -7.553833854641274E-01 9 2.095160603459979E+02 1.E+02 1.782460852864727E+02, 1.661554586016170E+01, 4.989348968387656E+00, -7.528372551312142E-01 10 2.093561550788238E+02 1.E+01 1.805098318273797E+02, 1.663573322280698E+01, 4.888327851504881E+00, -7.280015596415342E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4766388889___12_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (203/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4766388889___13_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13961794] ExpDataY[1][LengthExpRange] = [ 4.43929951] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699000/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.851325537786556E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.851325537786556E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.851325537786556E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.851325537786556E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.851325537786556E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.851325537786556E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.851325537786556E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.840561941130655E+02 1.E+03 1.737778433251574E+02, 1.647158376935332E+01, 5.000000000000000E+00, -5.340915208219428E-01 9 1.840399041640570E+02 1.E+02 1.741159887340943E+02, 1.647478858591804E+01, 4.983162495824271E+00, -5.316415789032597E-01 10 1.838731090039893E+02 1.E+01 1.773837024877304E+02, 1.650561518598269E+01, 4.824569327151162E+00, -5.079542895670036E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4766388889___13_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (204/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4766388889___14_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.13535991] ExpDataY[1][LengthExpRange] = [ 4.04913909] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696721/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.521444892251696E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.521444892251696E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.521444892251696E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.521444892251696E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.521444892251696E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.521444892251696E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.521444892251696E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.516056013758087E+02 1.E+03 1.674728814679104E+02, 1.626036532493825E+01, 5.000000000000000E+00, -3.169643478303175E-01 9 1.515902620028587E+02 1.E+02 1.680376610790423E+02, 1.626621109230645E+01, 4.969336237907832E+00, -3.146625014069286E-01 10 1.514256224096801E+02 1.E+01 1.734370040077088E+02, 1.632165240585299E+01, 4.685610110844808E+00, -2.928903644911125E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4766388889___14_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (205/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4766388889___15_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.12800844] ExpDataY[1][LengthExpRange] = [ 3.57084718] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696545/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.171397189713722E+02 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.171397189713722E+02 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.171397189713722E+02 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.171397189713722E+02 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.171397189713722E+02 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.171397189713722E+02 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.171397189713722E+02 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.169228263480919E+02 1.E+03 1.596394581657443E+02, 1.599794288286364E+01, 5.000000000000000E+00, -1.248722101186685E-01 9 1.169098136105088E+02 1.E+02 1.606738637668826E+02, 1.600993408469415E+01, 4.938902727981157E+00, -1.232803753071104E-01 10 1.167545466003155E+02 1.E+01 1.703154094703945E+02, 1.612001743339284E+01, 4.396620350160355E+00, -1.091610360331994E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4766388889___15_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (206/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4766388889___16_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.11796438] ExpDataY[1][LengthExpRange] = [ 3.04357386] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691144/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.446078406688483E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.446078406688483E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.446078406688483E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.446078406688483E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.446078406688483E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.446078406688483E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.446078406688483E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 8.438671851757488E+01 1.E+03 1.509234177268994E+02, 1.570595245510454E+01, 5.000000000000000E+00, 2.307604158414485E-02 9 8.437660148215794E+01 1.E+02 1.529141681647780E+02, 1.573227299289401E+01, 4.871926477717831E+00, 2.256790659772685E-02 10 8.422569245893527E+01 1.E+01 1.703898033521769E+02, 1.595638052651327E+01, 3.838485504719480E+00, 1.691189717518476E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4766388889___16_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (207/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4766388889___17_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.10588668] ExpDataY[1][LengthExpRange] = [ 2.50643419] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697279/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.704752385060925E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.704752385060925E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.704752385060925E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.704752385060925E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.704752385060925E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.704752385060925E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.704752385060925E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.702471086317067E+01 1.E+03 1.419856928900693E+02, 1.540653552143536E+01, 5.000000000000000E+00, 1.151101110436244E-01 9 5.701722324332945E+01 1.E+02 1.458413166375350E+02, 1.546525998682936E+01, 4.729106746080553E+00, 1.107150276480524E-01 10 5.685362365028305E+01 1.E+01 1.753510988264223E+02, 1.588776737468583E+01, 2.958238888461875E+00, 7.575925653322393E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4766388889___17_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (208/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4766388889___18_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.09269986] ExpDataY[1][LengthExpRange] = [ 1.99363353] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694491/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.614880063380733E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.614880063380733E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.614880063380733E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.614880063380733E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.614880063380733E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.614880063380733E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.614880063380733E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.614208114536697E+01 1.E+03 1.334166832161355E+02, 1.511947067538031E+01, 5.000000000000000E+00, 1.511471165644979E-01 9 3.613652304305786E+01 1.E+02 1.406011835278671E+02, 1.524569253184477E+01, 4.450351567114292E+00, 1.437706519456310E-01 10 3.596682260697546E+01 1.E+01 1.818818806402622E+02, 1.588886882145099E+01, 2.102372880460030E+00, 9.079313928800842E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4766388889___18_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (209/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4766388889___19_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07946768] ExpDataY[1][LengthExpRange] = [ 1.53098502] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699188/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.156175447720699E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.156175447720699E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.156175447720699E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.156175447720699E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.156175447720699E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.156175447720699E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.156175447720699E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.155976803417283E+01 1.E+03 1.256715712299523E+02, 1.486000669215044E+01, 5.000000000000000E+00, 1.437322867312683E-01 9 2.155537700752760E+01 1.E+02 1.380095992215276E+02, 1.510832423519926E+01, 3.988839414812114E+00, 1.426552980459972E-01 10 2.146379514820153E+01 1.E+01 1.803588441992694E+02, 1.579700875393799E+01, 3.988839414812114E+00, 8.079846455652859E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4766388889___19_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (210/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4766388889___20_-_9//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06716285] ExpDataY[1][LengthExpRange] = [ 1.13434345] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696265/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.218072245593139E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.218072245593139E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.218072245593139E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.218072245593139E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.218072245593139E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.218072245593139E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.218072245593139E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.218001479692459E+01 1.E+03 1.190375359576942E+02, 1.463776417055416E+01, 2.621823365264703E+00, 1.146648747678968E-01 9 1.217821556209108E+01 1.E+02 1.307713139787517E+02, 1.490462541628250E+01, 2.083435306703087E+00, 5.436785499788526E-02 10 1.214101552232683E+01 1.E+01 1.681448292730736E+02, 1.559198944720002E+01, 2.083435306703087E+00, -8.945923401398115E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4766388889___20_-_9/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (211/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4765833333___0_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00178945] ExpDataY[1][LengthExpRange] = [ 0.46781256] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698213/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.265489927832320E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.265489927832320E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.265489927832320E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.265489927832320E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.265489927832320E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.265489927832320E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.220254332226864E+00 1.E+02 1.708383308497894E+02, 1.637310903809174E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.220151299593213E+00 1.E+01 1.708831219217405E+02, 1.637355117544467E+01, 4.991675450264213E+00, -9.404582180221482E-03 9 3.219280554177772E+00 1.E+00 1.712343685968854E+02, 1.637701616487153E+01, 4.920223087893298E+00, -9.434227522863695E-02 10 3.216420068585126E+00 1.E-01 1.720354484281007E+02, 1.638487896150563E+01, 4.586919494256212E+00, -4.947233269069553E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765833333___0_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (212/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4765833333___1_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00012698] ExpDataY[1][LengthExpRange] = [ 0.65872633] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699863/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.812503159702052E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.812503159702052E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.812503159702052E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.812503159702052E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.812503159702052E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.812503159702052E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.812503159702052E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.812388969784583E+00 1.E+03 1.097663503947194E+02, 1.432717617916316E+01, 2.216016622207308E+00, -5.933393342530890E-01 9 5.811309262966696E+00 1.E+02 1.286044655093708E+02, 1.484071190612884E+01, 2.216016622207308E+00, -5.470269908807646E-01 10 5.800463172132222E+00 1.E+01 1.579607774580519E+02, 1.540151506083569E+01, 2.216016622207308E+00, -5.359659049583398E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765833333___1_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (213/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4765833333___2_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00386364] ExpDataY[1][LengthExpRange] = [ 0.89946765] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698026/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.964571019839770E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.964571019839770E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.964571019839770E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.964571019839770E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.964571019839770E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.964571019839770E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.964571019839770E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.964395297506385E+00 1.E+03 1.130423035546035E+02, 1.443692176470324E+01, 5.000000000000000E+00, -7.187444698991393E-01 9 9.961297170710367E+00 1.E+02 1.392621087313873E+02, 1.510637245118597E+01, 5.000000000000000E+00, -5.998085518056455E-01 10 9.946867121923390E+00 1.E+01 1.645241352876528E+02, 1.550876937207907E+01, 5.000000000000000E+00, -6.513896558811367E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765833333___2_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (214/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4765833333___3_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01079485] ExpDataY[1][LengthExpRange] = [ 1.19003833] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696193/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.626635969891222E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.626635969891222E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.626635969891222E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.626635969891222E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.626635969891222E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.626635969891222E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.626635969891222E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.626595077380451E+01 1.E+03 1.169310523443766E+02, 1.456719621992617E+01, 5.000000000000000E+00, -8.437617151872331E-01 9 1.626249188280687E+01 1.E+02 1.385358036271406E+02, 1.507864034643509E+01, 5.000000000000000E+00, -5.516664891998451E-01 10 1.622700304117503E+01 1.E+01 1.740089745558969E+02, 1.565051939029673E+01, 5.000000000000000E+00, -6.357208792192203E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765833333___3_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (215/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4765833333___4_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02063692] ExpDataY[1][LengthExpRange] = [ 1.52472785] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694125/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.511075074872453E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.511075074872453E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.511075074872453E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.511075074872453E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.511075074872453E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.511075074872453E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.511075074872453E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.510980459816071E+01 1.E+03 1.213497209142043E+02, 1.471522317469358E+01, 5.000000000000000E+00, -9.573009104110592E-01 9 2.510417740174939E+01 1.E+02 1.378528723387342E+02, 1.507466451543674E+01, 2.174939296473116E+00, -6.251233419310132E-01 10 2.506363492016749E+01 1.E+01 1.670441002904823E+02, 1.555062977663136E+01, 2.174939296473116E+00, -5.327950279540963E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765833333___4_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (216/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4765833333___5_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03265433] ExpDataY[1][LengthExpRange] = [ 1.89123324] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693912/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.651141319778945E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.651141319778945E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.651141319778945E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.651141319778945E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.651141319778945E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.651141319778945E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.651141319778945E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.650927463333944E+01 1.E+03 1.261217642834132E+02, 1.487508830994484E+01, 5.000000000000000E+00, -1.050249989923024E+00 9 3.650375191241151E+01 1.E+02 1.380770271483660E+02, 1.511375805607587E+01, 3.216033188397362E+00, -7.593389178379326E-01 10 3.640737040211336E+01 1.E+01 1.782180234772526E+02, 1.576579921232896E+01, 3.216033188397362E+00, -4.494323917304331E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765833333___5_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (217/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4765833333___6_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04558388] ExpDataY[1][LengthExpRange] = [ 2.27074928] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693567/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.990042134385756E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.990042134385756E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.990042134385756E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.990042134385756E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.990042134385756E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.990042134385756E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.990042134385756E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.989581906610353E+01 1.E+03 1.309866626168773E+02, 1.503806411937004E+01, 5.000000000000000E+00, -1.116656526027376E+00 9 4.988993699962296E+01 1.E+02 1.394414581912144E+02, 1.519295832756202E+01, 3.894122562472977E+00, -8.929557033603530E-01 10 4.974875824612647E+01 1.E+01 1.816402549381213E+02, 1.586309414054694E+01, 3.894122562472977E+00, -3.054034419170369E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765833333___6_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (218/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4765833333___7_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05798564] ExpDataY[1][LengthExpRange] = [ 2.63916892] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692688/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.405081859775748E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.405081859775748E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.405081859775748E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.405081859775748E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.405081859775748E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.405081859775748E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.405081859775748E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.404167427299983E+01 1.E+03 1.356234218289389E+02, 1.519339718793155E+01, 5.000000000000000E+00, -1.153188957175591E+00 9 6.403513318764296E+01 1.E+02 1.416492692261254E+02, 1.529536554368602E+01, 4.299055443524915E+00, -9.906140619644724E-01 10 6.388266067950455E+01 1.E+01 1.798145668655372E+02, 1.587990940887011E+01, 4.299055443524915E+00, -2.859091798773932E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765833333___7_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (219/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4765833333___8_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06862761] ExpDataY[1][LengthExpRange] = [ 2.96933394] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698433/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.719829601750429E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.719829601750429E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.719829601750429E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.719829601750429E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.719829601750429E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.719829601750429E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.719829601750429E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.718205351282062E+01 1.E+03 1.396840096793092E+02, 1.532942831287372E+01, 5.000000000000000E+00, -1.157616732391917E+00 9 7.717472686518840E+01 1.E+02 1.441500760429371E+02, 1.540005822298821E+01, 4.527570427662726E+00, -1.039988290971992E+00 10 7.702707145695082E+01 1.E+01 1.766003938340682E+02, 1.587738749640592E+01, 4.527570427662726E+00, -3.706521655639419E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765833333___8_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (220/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4765833333___9_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07675768] ExpDataY[1][LengthExpRange] = [ 3.23407157] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694555/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.736922813688791E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.736922813688791E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.736922813688791E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.736922813688791E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.736922813688791E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.736922813688791E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.736922813688791E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 8.734420354482486E+01 1.E+03 1.428324944113993E+02, 1.543490366191184E+01, 5.000000000000000E+00, -1.127595136610046E+00 9 8.733613997054299E+01 1.E+02 1.463735188686225E+02, 1.548810192656836E+01, 4.649702054640360E+00, -1.039651742820004E+00 10 8.713889453936667E+01 1.E+01 1.741040514468083E+02, 1.588179665202988E+01, 2.216863203369284E+00, -4.618481726519852E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765833333___9_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (221/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4765833333___10_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08217156] ExpDataY[1][LengthExpRange] = [ 3.40963605] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699137/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.284168173922950E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.284168173922950E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.284168173922950E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.284168173922950E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.284168173922950E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.284168173922950E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.284168173922950E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.280906858356603E+01 1.E+03 1.447859230663657E+02, 1.550034421116283E+01, 5.000000000000000E+00, -1.060867967136537E+00 9 9.280047612903265E+01 1.E+02 1.478583639188172E+02, 1.554507600456512E+01, 4.706960248054499E+00, -9.913419211112952E-01 10 9.261456986815658E+01 1.E+01 1.727890154538689E+02, 1.589082891517559E+01, 2.564103525579798E+00, -5.026598175792810E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765833333___10_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (222/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4765833333___11_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08507857] ExpDataY[1][LengthExpRange] = [ 3.4790296] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692426/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.260265216344713E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.260265216344713E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.260265216344713E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.260265216344713E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.260265216344713E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.260265216344713E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.260265216344713E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.256732676358486E+01 1.E+03 1.453524258835965E+02, 1.551932225598557E+01, 5.000000000000000E+00, -9.571281211735523E-01 9 9.255853773795083E+01 1.E+02 1.483121898173176E+02, 1.556202603332295E+01, 4.719923061125089E+00, -8.985315174600349E-01 10 9.237570328168373E+01 1.E+01 1.725112794839052E+02, 1.589525303810625E+01, 2.655204931262052E+00, -4.804450002472003E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765833333___11_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (223/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4765833333___12_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08585343] ExpDataY[1][LengthExpRange] = [ 3.43464235] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697667/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.664672495907887E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.664672495907887E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.664672495907887E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.664672495907887E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.664672495907887E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.664672495907887E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.664672495907887E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 8.661518166683308E+01 1.E+03 1.444610876164846E+02, 1.548946211057769E+01, 5.000000000000000E+00, -8.206814330862922E-01 9 8.660659824890935E+01 1.E+02 1.476398596611642E+02, 1.553598346459584E+01, 4.694809045558923E+00, -7.684304953440623E-01 10 8.642067700441571E+01 1.E+01 1.731718984917624E+02, 1.589129491569431E+01, 2.513882631425473E+00, -4.074013903477005E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765833333___12_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (224/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4765833333___13_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08480344] ExpDataY[1][LengthExpRange] = [ 3.27966839] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692047/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.600057791974436E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.600057791974436E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.600057791974436E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.600057791974436E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.600057791974436E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.600057791974436E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.600057791974436E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.597729176609269E+01 1.E+03 1.421773501557379E+02, 1.541295610127971E+01, 5.000000000000000E+00, -6.623244002491810E-01 9 7.596930631806686E+01 1.E+02 1.459574013454589E+02, 1.547035074582076E+01, 4.626604873014999E+00, -6.141461731395480E-01 10 7.577486274811301E+01 1.E+01 1.748789752004969E+02, 1.588367349392639E+01, 2.160783692569520E+00, -3.099728662076939E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765833333___13_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (225/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4765833333___14_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.08205861] ExpDataY[1][LengthExpRange] = [ 3.02792664] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691689/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.244993034061403E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.244993034061403E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.244993034061403E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.244993034061403E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.244993034061403E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.244993034061403E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.244993034061403E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.243550691925091E+01 1.E+03 1.386988440726186E+02, 1.529642492181025E+01, 5.000000000000000E+00, -4.989202343435023E-01 9 6.242840241688263E+01 1.E+02 1.435921065278664E+02, 1.537507957425648E+01, 4.499158328410067E+00, -4.546393663750263E-01 10 6.227996923965145E+01 1.E+01 1.776612881382603E+02, 1.588073547826476E+01, 4.499158328410067E+00, -2.213469840975574E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765833333___14_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (226/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4765833333___15_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07762178] ExpDataY[1][LengthExpRange] = [ 2.70198189] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694054/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.805822400750906E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.805822400750906E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.805822400750906E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.805822400750906E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.805822400750906E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.805822400750906E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.805822400750906E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.805053209040413E+01 1.E+03 1.343297250626737E+02, 1.515005789510449E+01, 5.000000000000000E+00, -3.501074373417031E-01 9 4.804440283990093E+01 1.E+02 1.410553299307801E+02, 1.526639163310285E+01, 4.283885622982851E+00, -3.114358882849160E-01 10 4.789707888076643E+01 1.E+01 1.806839526879115E+02, 1.587925730553026E+01, 4.283885622982851E+00, -1.673186357707231E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765833333___15_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (227/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4765833333___16_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.07153186] ExpDataY[1][LengthExpRange] = [ 2.32984995] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697358/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.465107498852898E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.465107498852898E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.465107498852898E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.465107498852898E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.465107498852898E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.465107498852898E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.465107498852898E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.464742209813048E+01 1.E+03 1.294369919709216E+02, 1.498614961178827E+01, 5.000000000000000E+00, -2.329595400810528E-01 9 3.464216115295999E+01 1.E+02 1.389590865737024E+02, 1.516538253522484E+01, 3.941631490370225E+00, -2.027061226759801E-01 10 3.451908386290145E+01 1.E+01 1.814021656533371E+02, 1.584479441686097E+01, 3.941631490370225E+00, -1.483839488852944E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765833333___16_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (228/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4765833333___17_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.06403624] ExpDataY[1][LengthExpRange] = [ 1.94093303] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692302/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.344744438441393E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.344744438441393E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.344744438441393E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.344744438441393E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.344744438441393E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.344744438441393E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.344744438441393E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.344584226923854E+01 1.E+03 1.243973222485694E+02, 1.481731889926238E+01, 5.000000000000000E+00, -1.565920945010751E-01 9 2.344120017684616E+01 1.E+02 1.378308679019831E+02, 1.509398633394934E+01, 3.437955331742493E+00, -1.376166424183331E-01 10 2.336849202906566E+01 1.E+01 1.766252591012621E+02, 1.572674670134955E+01, 3.437955331742493E+00, -1.421434034131987E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765833333___17_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (229/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4765833333___18_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.05566712] ExpDataY[1][LengthExpRange] = [ 1.56203047] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692025/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.494138137622992E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.494138137622992E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.494138137622992E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.494138137622992E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.494138137622992E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.494138137622992E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.494138137622992E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.494071044796489E+01 1.E+03 1.195462552397911E+02, 1.465480644390592E+01, 5.000000000000000E+00, -1.190122059770410E-01 9 1.493640335761639E+01 1.E+02 1.378234634044358E+02, 1.506652167075188E+01, 2.784325852433435E+00, -1.162086420130557E-01 10 1.490657485197093E+01 1.E+01 1.666090071608987E+02, 1.553610477840224E+01, 2.784325852433435E+00, -1.332093697415074E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765833333___18_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (230/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4765833333___19_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04716723] ExpDataY[1][LengthExpRange] = [ 1.21426433] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695910/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.019290206102523E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.019290206102523E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.019290206102523E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.019290206102523E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.019290206102523E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.019290206102523E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.019290206102523E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 9.018938065382359E+00 1.E+03 1.151407490122275E+02, 1.450722043168617E+01, 2.417731097568783E+00, -1.077460225628800E-01 9 9.017492373432015E+00 1.E+02 1.297577649533329E+02, 1.486540444605588E+01, 2.417731097568783E+00, -1.216060627354992E-01 10 8.985476217614035E+00 1.E+01 1.691128205445581E+02, 1.560213712434079E+01, 2.417731097568783E+00, -1.352505699246024E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765833333___19_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (231/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4765833333___20_-_10//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03929008] ExpDataY[1][LengthExpRange] = [ 0.91147093] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699719/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.206378911599082E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.206378911599082E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.206378911599082E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.206378911599082E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.206378911599082E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.206378911599082E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.206378911599082E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.206247306482366E+00 1.E+03 1.113419106878816E+02, 1.437995800812297E+01, 3.225684945793565E+00, -1.042078828523579E-01 9 5.204865558053195E+00 1.E+02 1.317149141770386E+02, 1.491800006527015E+01, 3.225684945793565E+00, -1.414244679281734E-01 10 5.192619084983503E+00 1.E+01 1.612832621795408E+02, 1.545299479091038E+01, 3.225684945793565E+00, -1.477518164300828E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765833333___20_-_10/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (232/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4765277778___0_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00749866] ExpDataY[1][LengthExpRange] = [ 0.2657284] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697377/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.119365698171379E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.119365698171379E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.119365698171379E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.119365698171379E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.119365698171379E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.119365698171379E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.119082526689650E+00 1.E+02 1.307362080171171E+02, 1.502967378743453E+01, 5.000000000000000E+00, -2.907028182068902E+00 8 1.118671989920696E+00 1.E+01 1.360735115264972E+02, 1.512788148187201E+01, 4.418202422573986E+00, -1.841438071923895E+00 9 1.115933476284706E+00 1.E+00 1.782429623199264E+02, 1.583614099219614E+01, 4.418202422573986E+00, 1.470353978286440E+00 10 1.111374782638608E+00 1.E-01 1.767829938532833E+02, 1.582311536694255E+01, 4.957051884252930E+00, -2.193287525526635E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4765277778___0_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (233/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4765277778___1_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00727018] ExpDataY[1][LengthExpRange] = [ 0.37758499] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691941/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.876907567289436E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.876907567289436E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.876907567289436E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.876907567289436E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.876907567289436E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.876907567289436E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.874378856345084E+00 1.E+02 1.429899495230042E+02, 1.544017844615968E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.873477968073546E+00 1.E+01 1.462512107954416E+02, 1.548904925780832E+01, 4.443762986184096E+00, -1.380297778741947E-01 9 1.865504432692922E+00 1.E+00 1.678496990449635E+02, 1.579627911762351E+01, 4.443762986184096E+00, -8.269896921219195E-01 10 1.861896735051670E+00 1.E-01 1.884479715476257E+02, 1.600843833026350E+01, 2.214329149773223E+00, -6.527198780962282E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4765277778___1_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (234/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4765277778___2_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00465975] ExpDataY[1][LengthExpRange] = [ 0.52118065] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697475/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.135173365200579E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.135173365200579E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.135173365200579E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.135173365200579E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.135173365200579E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.135173365200579E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.119330493398795E+00 1.E+02 1.582425997532121E+02, 1.595114760439238E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.118495911351686E+00 1.E+01 1.590538046658403E+02, 1.596074772717110E+01, 4.897252835010135E+00, -3.218239629815955E-02 9 3.111216145311085E+00 1.E+00 1.653529625132336E+02, 1.603440501010660E+01, 4.134713806599714E+00, -2.958435424004942E-01 10 3.101100063201083E+00 1.E-01 1.792919028592978E+02, 1.618313512253247E+01, 3.211060430307544E+00, -7.963108756419781E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4765277778___2_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (235/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4765277778___3_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00065301] ExpDataY[1][LengthExpRange] = [ 0.69744047] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691640/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.080788865304043E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.080788865304043E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.080788865304043E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.080788865304043E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.080788865304043E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.080788865304043E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.040623882842013E+00 1.E+02 1.767559279932940E+02, 1.657135062574470E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.039979764845749E+00 1.E+01 1.766029001302068E+02, 1.656995812375860E+01, 5.007987893719997E+00, -5.747144658875572E-03 9 5.035301721729282E+00 1.E+00 1.753432336507875E+02, 1.655847165013138E+01, 5.064412139656085E+00, -5.857073450128649E-02 10 5.025528369053825E+00 1.E-01 1.709240749104883E+02, 1.651747515949614E+01, 5.029752300743934E+00, -3.474543447899566E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4765277778___3_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (236/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4765277778___4_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00835165] ExpDataY[1][LengthExpRange] = [ 0.90372674] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699025/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.860132040567734E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.860132040567734E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.860132040567734E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.860132040567734E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.860132040567734E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.860132040567734E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.860132040567734E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.860012758028525E+00 1.E+03 1.098475752926392E+02, 1.432989724171212E+01, 2.157719982120013E+00, -5.923700899162788E-01 9 7.858912949663051E+00 1.E+02 1.285578373509705E+02, 1.483910950787284E+01, 2.157719982120013E+00, -5.498521969558582E-01 10 7.847614870709439E+00 1.E+01 1.581472730231523E+02, 1.540483162583726E+01, 2.157719982120013E+00, -5.398783306484850E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4765277778___4_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (237/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4765277778___5_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01750814] ExpDataY[1][LengthExpRange] = [ 1.13319711] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697785/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.150057911500393E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.150057911500393E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.150057911500393E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.150057911500393E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.150057911500393E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.150057911500393E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.150057911500393E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.150043547606560E+01 1.E+03 1.122177939223482E+02, 1.440930040135367E+01, 5.000000000000000E+00, -6.485812344473307E-01 9 1.149749661523165E+01 1.E+02 1.392259662338539E+02, 1.511022977169863E+01, 5.000000000000000E+00, -5.864773876442840E-01 10 1.148570105922986E+01 1.E+01 1.626299694384790E+02, 1.548325061071334E+01, 5.000000000000000E+00, -6.139348531425889E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4765277778___5_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (238/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4765277778___6_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02682785] ExpDataY[1][LengthExpRange] = [ 1.37478042] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692335/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.583682992747174E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.583682992747174E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.583682992747174E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.583682992747174E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.583682992747174E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.583682992747174E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.583682992747174E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.583657740518347E+01 1.E+03 1.146636290788637E+02, 1.449123674134367E+01, 5.000000000000000E+00, -6.939234230624424E-01 9 1.583334885398714E+01 1.E+02 1.389019473935922E+02, 1.509072579392912E+01, 5.000000000000000E+00, -4.909900709192884E-01 10 1.581220212152521E+01 1.E+01 1.684208693406743E+02, 1.556373805020610E+01, 5.000000000000000E+00, -5.756758541927294E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4765277778___6_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (239/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4765277778___7_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03502475] ExpDataY[1][LengthExpRange] = [ 1.61383576] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692821/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.047830480633286E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.047830480633286E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.047830480633286E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.047830480633286E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.047830480633286E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.047830480633286E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.047830480633286E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.047789172757858E+01 1.E+03 1.170097927378634E+02, 1.456983405107143E+01, 5.000000000000000E+00, -7.277254439212026E-01 9 2.047448833672462E+01 1.E+02 1.384053229414023E+02, 1.507556197965152E+01, 5.000000000000000E+00, -4.566823024611631E-01 10 2.043857414730946E+01 1.E+01 1.741868600240529E+02, 1.565366067489424E+01, 5.000000000000000E+00, -5.401890945360688E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4765277778___7_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (240/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4765277778___8_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04118092] ExpDataY[1][LengthExpRange] = [ 1.83343716] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696628/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.484489386448674E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.484489386448674E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.484489386448674E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.484489386448674E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.484489386448674E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.484489386448674E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.484489386448674E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.484427604332118E+01 1.E+03 1.190683822246766E+02, 1.463879752470256E+01, 5.000000000000000E+00, -7.474948256253995E-01 9 2.484074197622440E+01 1.E+02 1.380245739854938E+02, 1.506966700385737E+01, 5.000000000000000E+00, -4.566490036989641E-01 10 2.478593402636725E+01 1.E+01 1.789682556481327E+02, 1.573535723405939E+01, 5.000000000000000E+00, -4.872909392719878E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4765277778___8_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (241/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4765277778___9_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04495158] ExpDataY[1][LengthExpRange] = [ 2.01614687] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697736/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.827507178995261E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.827507178995261E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.827507178995261E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.827507178995261E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.827507178995261E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.827507178995261E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.827507178995261E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.827424014180808E+01 1.E+03 1.206642831154514E+02, 1.469226076732321E+01, 5.000000000000000E+00, -7.487732761430079E-01 9 2.827060032709912E+01 1.E+02 1.378285586948144E+02, 1.507089781383774E+01, 5.000000000000000E+00, -4.655739058694574E-01 10 2.819747070577147E+01 1.E+01 1.822054062325777E+02, 1.579475662816086E+01, 5.000000000000000E+00, -4.257577558730800E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4765277778___9_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (242/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4765277778___10_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04654501] ExpDataY[1][LengthExpRange] = [ 2.14608119] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694815/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.018219472077171E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.018219472077171E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.018219472077171E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.018219472077171E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.018219472077171E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.018219472077171E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.018219472077171E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.018119941833772E+01 1.E+03 1.216583241038241E+02, 1.472556149112730E+01, 5.000000000000000E+00, -7.267069283568081E-01 9 3.017542895985714E+01 1.E+02 1.377638380842109E+02, 1.507434173424048E+01, 2.173592837021512E+00, -4.656635871037089E-01 10 3.013053605023461E+01 1.E+01 1.679887170448655E+02, 1.556789008019228E+01, 2.173592837021512E+00, -4.535177958630187E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4765277778___10_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (243/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4765277778___11_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04650527] ExpDataY[1][LengthExpRange] = [ 2.21102084] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696118/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.021261225895098E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.021261225895098E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.021261225895098E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.021261225895098E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.021261225895098E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.021261225895098E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.021261225895098E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.021156097796857E+01 1.E+03 1.219652989524193E+02, 1.473584525713056E+01, 5.000000000000000E+00, -6.787808563480600E-01 9 3.020590012668355E+01 1.E+02 1.377537125032719E+02, 1.507582296533643E+01, 2.294581029006569E+00, -4.482537193863567E-01 10 3.015799566187936E+01 1.E+01 1.690239582165781E+02, 1.558652607985320E+01, 2.294581029006569E+00, -4.353756528252082E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4765277778___11_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (244/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4765277778___12_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04540801] ExpDataY[1][LengthExpRange] = [ 2.20425164] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692089/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.835153977914468E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.835153977914468E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.835153977914468E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.835153977914468E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.835153977914468E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.835153977914468E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.835153977914468E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.835056135525727E+01 1.E+03 1.215647299441283E+02, 1.472242605456980E+01, 5.000000000000000E+00, -6.074108170866529E-01 9 2.834501223785105E+01 1.E+02 1.377626513115416E+02, 1.507381598085167E+01, 2.269754517107902E+00, -4.137532786877836E-01 10 2.830121543509831E+01 1.E+01 1.681436579299847E+02, 1.556992363145777E+01, 2.269754517107902E+00, -4.155601195164674E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4765277778___12_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (245/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4765277778___13_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.04361072] ExpDataY[1][LengthExpRange] = [ 2.12577408] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698727/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.493479722839876E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.493479722839876E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.493479722839876E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.493479722839876E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.493479722839876E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.493479722839876E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.493479722839876E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.493399122157708E+01 1.E+03 1.205029325588343E+02, 1.468685546829738E+01, 5.000000000000000E+00, -5.209461639659319E-01 9 2.492856282022856E+01 1.E+02 1.378146811012197E+02, 1.506989694377127E+01, 2.115035349431227E+00, -3.701114826937378E-01 10 2.489412955431708E+01 1.E+01 1.654844990566777E+02, 1.552134420262322E+01, 2.115035349431227E+00, -3.892152042719345E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4765277778___13_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (246/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4765277778___14_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0411633] ExpDataY[1][LengthExpRange] = [ 1.98256285] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691604/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.055593244269826E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.055593244269826E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.055593244269826E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.055593244269826E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.055593244269826E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.055593244269826E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.055593244269826E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.055533860825523E+01 1.E+03 1.188856490016324E+02, 1.463267589938969E+01, 5.000000000000000E+00, -4.322115705920858E-01 9 2.055187789334947E+01 1.E+02 1.379686186075481E+02, 1.506792553405583E+01, 5.000000000000000E+00, -3.297104327305506E-01 10 2.049975787819022E+01 1.E+01 1.784333769270147E+02, 1.572644143664049E+01, 5.000000000000000E+00, -3.183296628061791E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4765277778___14_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (247/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4765277778___15_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03790353] ExpDataY[1][LengthExpRange] = [ 1.78769495] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694009/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.589969790080493E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.589969790080493E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.589969790080493E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.589969790080493E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.589969790080493E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.589969790080493E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.589969790080493E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.589930068505156E+01 1.E+03 1.168619033041409E+02, 1.456487970537137E+01, 5.000000000000000E+00, -3.548288723136664E-01 9 1.589600673402616E+01 1.E+02 1.382558464776874E+02, 1.507200506188178E+01, 5.000000000000000E+00, -3.059904870124959E-01 10 1.586163530768969E+01 1.E+01 1.737778242745183E+02, 1.564733455484381E+01, 5.000000000000000E+00, -3.080844815330766E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4765277778___15_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (248/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4765277778___16_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.03367231] ExpDataY[1][LengthExpRange] = [ 1.55842106] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695824/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.156481471859635E+01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.156481471859635E+01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.156481471859635E+01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.156481471859635E+01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.156481471859635E+01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.156481471859635E+01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.156481471859635E+01 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.156456926287497E+01 1.E+03 1.146017109607744E+02, 1.448916246519829E+01, 5.000000000000000E+00, -2.986565376838932E-01 9 1.156149127534709E+01 1.E+02 1.386007977749312E+02, 1.508345154764731E+01, 5.000000000000000E+00, -3.120627908261550E-01 10 1.154082051106069E+01 1.E+01 1.682999453309063E+02, 1.556172822421162E+01, 5.000000000000000E+00, -3.101941927305042E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4765277778___16_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (249/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4765277778___17_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0285291] ExpDataY[1][LengthExpRange] = [ 1.31355461] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699107/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.941766980187005E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.941766980187005E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.941766980187005E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.941766980187005E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.941766980187005E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.941766980187005E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.941766980187005E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.941569596882257E+00 1.E+03 1.122720854877837E+02, 1.441111919054575E+01, 2.346767523825685E+00, -2.662515434268563E-01 9 7.940279254289706E+00 1.E+02 1.293935951650033E+02, 1.485498633878072E+01, 2.346767523825685E+00, -2.578230898017249E-01 10 7.921650959668082E+00 1.E+01 1.634843793335122E+02, 1.549725838837141E+01, 2.346767523825685E+00, -2.547051778593745E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4765277778___17_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (250/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4765277778___18_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02285268] ExpDataY[1][LengthExpRange] = [ 1.07075923] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696924/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.180673193293341E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.180673193293341E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.180673193293341E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.180673193293341E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.180673193293341E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.180673193293341E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.180673193293341E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.180570679961979E+00 1.E+03 1.100166040705724E+02, 1.433555976779252E+01, 2.897938747925282E+00, -2.519467981402881E-01 9 5.179351651471380E+00 1.E+02 1.307047630812352E+02, 1.489668001969793E+01, 2.897938747925282E+00, -2.643619529648818E-01 10 5.169781885248755E+00 1.E+01 1.582915695714643E+02, 1.540463986305867E+01, 2.897938747925282E+00, -2.639816165772834E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4765277778___18_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (251/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4765277778___19_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01727233] ExpDataY[1][LengthExpRange] = [ 0.84436214] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695734/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.238837753196965E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.238837753196965E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.238837753196965E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.238837753196965E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.238837753196965E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.238837753196965E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.238837753196965E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.238785991561596E+00 1.E+03 1.079427843999346E+02, 1.426608607756855E+01, 3.402403808692629E+00, -2.440622140372017E-01 9 3.237770640028081E+00 1.E+02 1.311166386694348E+02, 1.492177650701826E+01, 3.402403808692629E+00, -3.595311510246610E-01 10 3.232800139783960E+00 1.E+01 1.535177886040725E+02, 1.533130375969858E+01, 3.402403808692629E+00, -3.399683943041220E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4765277778___19_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (252/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4765277778___20_-_11//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01246003] ExpDataY[1][LengthExpRange] = [ 0.64414341] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699416/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.965795877000281E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.965795877000281E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.965795877000281E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.965795877000281E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.965795877000281E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.965795877000281E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.946204792530688E+00 1.E+02 1.610671293587750E+02, 1.604577036145874E+01, 5.000000000000000E+00, -2.291740927382466E+00 8 1.945743950550816E+00 1.E+01 1.615930166025492E+02, 1.605174020279138E+01, 5.025469420548345E+00, -2.273314198483205E+00 9 1.941649769326867E+00 1.E+00 1.660164005328066E+02, 1.610157028460701E+01, 5.317587615067449E+00, -2.109045131538974E+00 10 1.925510016880768E+00 1.E-01 1.826683967095517E+02, 1.627755996819762E+01, 7.778613845928324E+00, -1.420337708271802E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4765277778___20_-_11/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (253/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4764722222___0_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00793227] ExpDataY[1][LengthExpRange] = [ 0.14389272] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698899/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.310234039878406E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.310234039878406E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.310234039878406E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.310234039878406E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.310234039878406E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.310234039878406E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.310187484393300E-01 1.E+02 1.085292304152682E+02, 1.428573221409617E+01, 5.000000000000000E+00, -1.272976117660883E+00 8 4.308934734160160E-01 1.E+01 1.348841441028916E+02, 1.502251468245556E+01, 5.000000000000000E+00, -1.272976117660883E+00 9 4.308022809358608E-01 1.E+00 1.487169626616870E+02, 1.525957581972066E+01, 5.000000000000000E+00, 8.567550023078814E-01 10 4.308022809358608E-01 1.E+01 1.487169626616870E+02, 1.525957581972066E+01, 5.000000000000000E+00, 8.567550023078814E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764722222___0_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (254/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4764722222___1_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.0082746] ExpDataY[1][LengthExpRange] = [ 0.2024332] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698904/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.011242801063924E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.011242801063924E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.011242801063924E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.011242801063924E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.011242801063924E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.011242801063924E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.011103579941504E-01 1.E+02 1.126321553091173E+02, 1.442318164359960E+01, 5.000000000000000E+00, -1.754921573335005E+00 8 6.011103579941504E-01 1.E+03 1.126321553091173E+02, 1.442318164359960E+01, 5.000000000000000E+00, -1.754921573335005E+00 9 6.010965585028862E-01 1.E+02 1.150057781695472E+02, 1.448427894158313E+01, 3.853155538516262E+00, -1.353695368759774E+00 10 6.008832009663926E-01 1.E+01 1.346388087181685E+02, 1.496665185533750E+01, 3.853155538516262E+00, -2.860262873844630E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764722222___1_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (255/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4764722222___2_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00666168] ExpDataY[1][LengthExpRange] = [ 0.27910887] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694993/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.922510999574327E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.922510999574327E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.922510999574327E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.922510999574327E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.922510999574327E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.922510999574327E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.922041530514602E-01 1.E+02 1.184769897387930E+02, 1.461898565677880E+01, 5.000000000000000E+00, -2.181639164262875E+00 8 8.919780874075778E-01 1.E+01 1.349500265505616E+02, 1.499762266852839E+01, 5.000000000000000E+00, 3.191223206560250E-01 9 8.898655933399262E-01 1.E+00 1.709049147573477E+02, 1.561313354282188E+01, 5.000000000000000E+00, 3.191223206560250E-01 10 8.894580548697810E-01 1.E-01 1.749842494669303E+02, 1.565339200325893E+01, 2.203579555989059E+00, -1.396630257334707E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764722222___2_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (256/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4764722222___3_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00292383] ExpDataY[1][LengthExpRange] = [ 0.37463737] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695738/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.357619013793460E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.357619013793460E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.357619013793460E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.357619013793460E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.357619013793460E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.357619013793460E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.357436911932792E+00 1.E+02 1.264453929444378E+02, 1.488592997281533E+01, 5.000000000000000E+00, -2.532676244131455E+00 8 1.356996882826516E+00 1.E+01 1.356578612507099E+02, 1.506877984490741E+01, 3.679208519405788E+00, -1.328503977885696E+00 9 1.350624025691958E+00 1.E+00 1.788119263318220E+02, 1.579870792944542E+01, 3.679208519405788E+00, -2.719840608355908E-01 10 1.350216845011820E+00 1.E-01 1.820644084104285E+02, 1.582750887111950E+01, 3.759036077632437E+00, -5.363045604370819E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764722222___3_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (257/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4764722222___4_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0025437] ExpDataY[1][LengthExpRange] = [ 0.48759027] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694860/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.045400883252680E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.045400883252680E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.045400883252680E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.045400883252680E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.045400883252680E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.045400883252680E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.044624192326247E+00 1.E+02 1.364507515395147E+02, 1.522111301267398E+01, 5.000000000000000E+00, -2.818986719883966E+00 8 2.044188014817097E+00 1.E+01 1.405429900748779E+02, 1.528940381114224E+01, 4.795514076827112E+00, -2.354060382512881E+00 9 2.036967950249779E+00 1.E+00 1.696506236409692E+02, 1.574332536496534E+01, 2.624778257358857E+00, 2.856730502560807E-01 10 2.033267186984036E+00 1.E-01 1.810900778101679E+02, 1.585821518167417E+01, 3.379143755245911E+00, -1.701186871414037E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764722222___4_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (258/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4764722222___5_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00884421] ExpDataY[1][LengthExpRange] = [ 0.61410968] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699606/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.973812818616723E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.973812818616723E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.973812818616723E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.973812818616723E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.973812818616723E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.973812818616723E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.969065898769289E+00 1.E+02 1.478868096384707E+02, 1.560422499032668E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.968192259390019E+00 1.E+01 1.500635750659140E+02, 1.563439815910660E+01, 4.704018334401712E+00, -6.664358799742051E-02 9 2.958852063440954E+00 1.E+00 1.655970249032697E+02, 1.584253251609539E+01, 2.901451588640006E+00, -5.097875565490619E-01 10 2.951471527041985E+00 1.E-01 1.831899264814674E+02, 1.602963972127255E+01, 3.225740862032358E+00, -6.469763986729483E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764722222___5_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (259/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4764722222___6_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.014837] ExpDataY[1][LengthExpRange] = [ 0.74803624] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696410/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.105417936020682E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.105417936020682E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.105417936020682E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.105417936020682E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.105417936020682E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.105417936020682E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.086897980001853E+00 1.E+02 1.597344989861578E+02, 1.600112675984828E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.086177394426769E+00 1.E+01 1.604183703105303E+02, 1.600904329400814E+01, 4.921844897642317E+00, -2.029692334982937E-02 9 4.080154561435076E+00 1.E+00 1.657678891965976E+02, 1.607035064986911E+01, 4.339819236464091E+00, -1.911085862210663E-01 10 4.070560931099243E+00 1.E-01 1.781861140148765E+02, 1.620206641154219E+01, 3.527179919921634E+00, -6.314375376818401E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764722222___6_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (260/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4764722222___7_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01949223] ExpDataY[1][LengthExpRange] = [ 0.88139952] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692882/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.334684187605216E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.334684187605216E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.334684187605216E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.334684187605216E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.334684187605216E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.334684187605216E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.289549098370155E+00 1.E+02 1.707874465877635E+02, 1.637140440061050E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.289475784796940E+00 1.E+01 1.708342479709428E+02, 1.637186670767039E+01, 4.991372286514042E+00, -7.041857262360170E-03 9 5.288868965525785E+00 1.E+00 1.711998987162770E+02, 1.637547622550585E+01, 4.917642635506854E+00, -7.065558522255308E-02 10 5.286921415335401E+00 1.E-01 1.719959487809169E+02, 1.638329301626227E+01, 4.583672989930935E+00, -3.715784209622107E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764722222___7_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (261/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4764722222___8_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02220052] ExpDataY[1][LengthExpRange] = [ 1.0051599] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698863/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.499290936247414E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.499290936247414E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.499290936247414E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.499290936247414E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.499290936247414E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.499290936247414E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.495211135483669E+00 1.E+02 1.799184911371886E+02, 1.667729761162616E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.492844744582223E+00 1.E+01 1.796835520246931E+02, 1.667524902885830E+01, 5.014257911147312E+00, -3.031378889195889E-03 9 6.476189698824667E+00 1.E+00 1.777522675113197E+02, 1.665835575745525E+01, 5.121551572128415E+00, -3.104372166045035E-02 10 6.446090413559781E+00 1.E-01 1.710285931256978E+02, 1.659799085786620E+01, 5.255915597104995E+00, -1.911390086221021E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764722222___8_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (262/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4764722222___9_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02291241] ExpDataY[1][LengthExpRange] = [ 1.11008815] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693827/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.415174371865240E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.415174371865240E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.415174371865240E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.415174371865240E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.415174371865240E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.415174371865240E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.415174371865240E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.415091777172665E+00 1.E+03 1.086487628292151E+02, 1.428973660220158E+01, 2.442590251997922E+00, -3.936661975588501E-01 9 7.414017116144648E+00 1.E+02 1.293225906785718E+02, 1.486628685110276E+01, 2.442590251997922E+00, -6.223593599906057E-01 10 7.406128848894505E+00 1.E+01 1.554668569159339E+02, 1.535945283601989E+01, 2.442590251997922E+00, -5.939821176425941E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764722222___9_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (263/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4764722222___10_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02205719] ExpDataY[1][LengthExpRange] = [ 1.18771124] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693889/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.924146940219490E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.924146940219490E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.924146940219490E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.924146940219490E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.924146940219490E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.924146940219490E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.924146940219490E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.924055104512458E+00 1.E+03 1.089735589938539E+02, 1.430061738825626E+01, 2.393564955747669E+00, -3.979493085234582E-01 9 7.922926532549221E+00 1.E+02 1.294214512355664E+02, 1.486709889055616E+01, 2.393564955747669E+00, -6.176617243483410E-01 10 7.914206809675195E+00 1.E+01 1.561980268964048E+02, 1.537131770261198E+01, 2.393564955747669E+00, -5.871279537414558E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764722222___10_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (264/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4764722222___11_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.02028802] ExpDataY[1][LengthExpRange] = [ 1.23127651] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699295/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.937341740566584E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.937341740566584E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.937341740566584E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.937341740566584E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.937341740566584E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.937341740566584E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.936713171583639E+00 1.E+02 1.896754326654910E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.931968014365349E+00 1.E+01 1.896754326654910E+02, 1.493495924014574E+01, 5.000000000000000E+00, -1.230031548591715E+00 9 7.905554640900261E+00 1.E+00 1.896754326654910E+02, 1.578873794457708E+01, 5.000000000000000E+00, 7.057669548873187E-01 10 7.879326785301505E+00 1.E-01 1.896754326654910E+02, 1.612878011099619E+01, 4.808428957714202E+00, -1.482301366452033E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764722222___11_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (265/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4764722222___12_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01817475] ExpDataY[1][LengthExpRange] = [ 1.23666193] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695314/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.459568471944037E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.459568471944037E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.459568471944037E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.459568471944037E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.459568471944037E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.459568471944037E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.459568471944037E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 7.459487632768578E+00 1.E+03 1.087247344022921E+02, 1.429228167696295E+01, 2.607165228381374E+00, -3.694962861018654E-01 9 7.458369871091921E+00 1.E+02 1.298931202266015E+02, 1.488170848626083E+01, 2.607165228381374E+00, -6.413942671807702E-01 10 7.450671682268593E+00 1.E+01 1.555830157653883E+02, 1.536148227780267E+01, 2.607165228381374E+00, -5.857735956682806E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764722222___12_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (266/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4764722222___13_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01598422] ExpDataY[1][LengthExpRange] = [ 1.20308542] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697274/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.586518911102794E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.586518911102794E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.586518911102794E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.586518911102794E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.586518911102794E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.586518911102794E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.586518911102794E+00 1.E+04 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.586452470749534E+00 1.E+03 1.082448432268691E+02, 1.427620515357014E+01, 2.817999410796584E+00, -3.444941668717327E-01 9 6.585400402455293E+00 1.E+02 1.300975886768129E+02, 1.489069307566037E+01, 2.817999410796584E+00, -6.534135415318669E-01 10 6.579013101486130E+00 1.E+01 1.544542570061890E+02, 1.534394320839082E+01, 2.817999410796584E+00, -5.843787903365376E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764722222___13_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (267/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4764722222___14_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01364128] ExpDataY[1][LengthExpRange] = [ 1.13342192] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692692/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.475748429522321E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.475748429522321E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.475748429522321E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.475748429522321E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.475748429522321E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.475748429522321E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.431624899890192E+00 1.E+02 1.759292785422688E+02, 1.654365758902039E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 5.431209420744381E+00 1.E+01 1.758002322399402E+02, 1.654247005453342E+01, 5.010542748895419E+00, -3.810407039991790E-03 9 5.428243875230963E+00 1.E+00 1.747511508026615E+02, 1.653279895032393E+01, 5.093335971269811E+00, -3.881099492910388E-02 10 5.422780380056082E+00 1.E-01 1.714059858675575E+02, 1.650151416011259E+01, 5.293867934582170E+00, -2.293529282737188E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764722222___14_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (268/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4764722222___15_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.01087517] ExpDataY[1][LengthExpRange] = [ 1.03394922] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696295/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.301484686979739E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.301484686979739E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.301484686979739E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.301484686979739E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.301484686979739E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.301484686979739E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.261484325227127E+00 1.E+02 1.685875338439635E+02, 1.629770655416743E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.261337217421560E+00 1.E+01 1.687281811755582E+02, 1.629913953680037E+01, 4.991616273723975E+00, -7.562907985484799E-03 9 4.260192619604280E+00 1.E+00 1.698755465653749E+02, 1.631080630877716E+01, 4.931988384784313E+00, -7.557877534951531E-02 10 4.257535186909994E+00 1.E-01 1.735430825663012E+02, 1.634750216529960E+01, 4.901451446154789E+00, -3.863043337479099E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764722222___15_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (269/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4764722222___16_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00746827] ExpDataY[1][LengthExpRange] = [ 0.9134702] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694770/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.209956860199804E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.209956860199804E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.209956860199804E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.209956860199804E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.209956860199804E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.209956860199804E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.189516922587289E+00 1.E+02 1.607070007740509E+02, 1.603370591820944E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.188911422588037E+00 1.E+01 1.613150610824698E+02, 1.604064494849673E+01, 4.951340447384752E+00, -1.666907508902277E-02 9 3.183976963253549E+00 1.E+00 1.661400859989522E+02, 1.609521955902400E+01, 4.603739097896074E+00, -1.596652834827085E-01 10 3.175269460057154E+00 1.E-01 1.784124311554372E+02, 1.622469055287474E+01, 4.266544829898052E+00, -5.982622823416899E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764722222___16_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (270/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4764722222___17_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00347704] ExpDataY[1][LengthExpRange] = [ 0.7819595] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693814/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.291756346785121E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.291756346785121E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.291756346785121E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.291756346785121E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.291756346785121E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.291756346785121E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.283315880174743E+00 1.E+02 1.526329450072587E+02, 1.576322220316475E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 2.282517793150960E+00 1.E+01 1.540623865198051E+02, 1.578163145778706E+01, 4.865718393207069E+00, -3.927470640439500E-02 9 2.274865582748307E+00 1.E+00 1.648626031984978E+02, 1.591773141793201E+01, 3.962532040788977E+00, -3.431848355214800E-01 10 2.265664264307556E+00 1.E-01 1.832500577092786E+02, 1.611533132373691E+01, 3.358886251478595E+00, -6.925473463956967E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764722222___17_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (271/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4764722222___18_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00068844] ExpDataY[1][LengthExpRange] = [ 0.64905259] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698937/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.578804653897345E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.578804653897345E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.578804653897345E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.578804653897345E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.578804653897345E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.578804653897345E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.575669661757529E+00 1.E+02 1.446312405695297E+02, 1.549516228308382E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 1.574901166414373E+00 1.E+01 1.474901814833433E+02, 1.553688871574895E+01, 4.689894755717521E+00, -9.441050098328053E-02 9 1.565213701747482E+00 1.E+00 1.670658683174495E+02, 1.580994972992947E+01, 2.830304622461906E+00, -6.826197825598791E-01 10 1.559418598891173E+00 1.E-01 1.827685964281955E+02, 1.597349572997345E+01, 2.572276733421083E+00, -5.163005351007491E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764722222___18_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (272/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4764722222___19_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00437005] ExpDataY[1][LengthExpRange] = [ 0.5227784] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692818/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.060502366279258E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.060502366279258E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.060502366279258E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.060502366279258E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.060502366279258E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.060502366279258E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.059509195793060E+00 1.E+02 1.369339708980585E+02, 1.523730103546893E+01, 5.000000000000000E+00, -2.957934913973335E+00 8 1.059052672078343E+00 1.E+01 1.416640227857638E+02, 1.531559894894334E+01, 5.054331685792275E+00, -2.725415490619310E+00 9 1.051130864300342E+00 1.E+00 1.727611849375348E+02, 1.579176155760715E+01, 5.453557308140525E+00, -1.239126440909031E+00 10 1.048083685930557E+00 1.E-01 1.727611849375348E+02, 1.597481572821997E+01, 5.078751242171720E+00, -1.079433125401873E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764722222___19_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (273/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4764722222___20_-_12//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00690578] ExpDataY[1][LengthExpRange] = [ 0.40884132] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695200/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.054394534837267E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.054394534837267E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.054394534837267E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.054394534837267E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.054394534837267E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.054394534837267E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.050690333534240E-01 1.E+02 1.297776795686831E+02, 1.499756275391437E+01, 5.000000000000000E+00, -2.735475211256649E+00 8 7.046396454637027E-01 1.E+01 1.384621596875537E+02, 1.516005594682096E+01, 4.839981597589026E+00, -2.339904078746311E+00 9 6.967873010964668E-01 1.E+00 1.791096284596181E+02, 1.581609032473443E+01, 4.010130025230313E+00, -7.692677835886219E-01 10 6.961381036748093E-01 1.E-01 1.840411632372150E+02, 1.585957962039216E+01, 3.660835594946038E+00, -8.593427755313978E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764722222___20_-_12/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (274/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959747907__-24.4764166667___0_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00677942] ExpDataY[1][LengthExpRange] = [ 0.07339185] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698800/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.638010321065225E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.638010321065225E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.638010321065225E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.638010321065225E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.638010321065225E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.638005955666309E-01 1.E+01 8.018620230574683E+01, 1.333623073818721E+01, 5.000000000000000E+00, -3.493307741927024E-01 7 2.638005955666309E-01 1.E+02 8.018620230574683E+01, 1.333623073818721E+01, 5.000000000000000E+00, -3.493307741927024E-01 8 2.638005955666309E-01 1.E+03 8.018620230574683E+01, 1.333623073818721E+01, 5.000000000000000E+00, -3.493307741927024E-01 9 2.638005812336864E-01 1.E+02 3.809377841085420E+01, 1.105527503108528E+01, 5.000000000000000E+00, -3.493307741927024E-01 Using Singular Value Decomposition! 10 2.638005812336864E-01 1.E+03 3.809377841085420E+01, 1.105527503108528E+01, 5.000000000000000E+00, -3.493307741927024E-01 Using Singular Value Decomposition! Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959747907__-24.4764166667___0_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (275/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0959137494__-24.4764166667___1_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00768593] ExpDataY[1][LengthExpRange] = [ 0.09820002] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692370/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.868686640196878E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.868686640196878E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.868686640196878E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.868686640196878E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.868686640196878E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.868685109020636E-01 1.E+01 8.667172373639343E+01, 1.355349799013356E+01, 5.000000000000000E+00, -2.722973786237437E+00 7 2.868685109020636E-01 1.E+02 8.667172373639343E+01, 1.355349799013356E+01, 5.000000000000000E+00, -2.722973786237437E+00 8 2.868685109020636E-01 1.E+03 8.667172373639343E+01, 1.355349799013356E+01, 5.000000000000000E+00, -2.722973786237437E+00 9 2.868683638281266E-01 1.E+02 4.509272370915792E+01, 1.164940811610345E+01, 5.000000000000000E+00, -2.722973786237437E+00 10 2.868683638281266E-01 1.E+03 4.509272370915792E+01, 1.164940811610345E+01, 5.000000000000000E+00, -2.722973786237437E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0959137494__-24.4764166667___1_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (276/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0958527080__-24.4764166667___2_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00741747] ExpDataY[1][LengthExpRange] = [ 0.13238505] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698858/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.296464939693778E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.296464939693778E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.296464939693778E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.296464939693778E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.296424345419680E-01 1.E+00 1.359716445230392E+02, 1.520506223929884E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.296424345419680E-01 1.E+01 1.359716445230392E+02, 1.520506223929884E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.296424345419680E-01 1.E+02 1.359716445230392E+02, 1.520506223929884E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 3.296304862493906E-01 1.E+01 1.358651382696018E+02, 1.520327048488504E+01, 4.686166707297367E+00, -3.549434940955629E-02 9 3.296304862493906E-01 1.E+02 1.358651382696018E+02, 1.520327048488504E+01, 4.686166707297367E+00, -3.549434940955629E-02 10 3.296224768631402E-01 1.E+01 1.358269631137707E+02, 1.520262710815502E+01, 4.445143196722166E+00, -5.824599786386767E-02 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0958527080__-24.4764166667___2_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (277/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957916667__-24.4764166667___3_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00573234] ExpDataY[1][LengthExpRange] = [ 0.17632557] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695573/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.044122227366526E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.044122227366526E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.044122227366526E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.044122227366526E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.044122227366526E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.041979178747777E-01 1.E+01 1.480855086558105E+02, 1.561088143632598E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.041272002398578E-01 1.E+00 1.475094375036588E+02, 1.560292094949289E+01, 4.388638878623770E+00, -9.870123531023839E-02 8 4.041272002398578E-01 1.E+01 1.475094375036588E+02, 1.560292094949289E+01, 4.388638878623770E+00, -9.870123531023839E-02 9 4.041090900519388E-01 1.E+00 1.472335020464067E+02, 1.559907339964349E+01, 4.105335215993057E+00, -1.351000097811484E-01 10 4.041090900519388E-01 1.E+01 1.472335020464067E+02, 1.559907339964349E+01, 4.105335215993057E+00, -1.351000097811484E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957916667__-24.4764166667___3_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (278/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0957306254__-24.4764166667___4_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00285478] ExpDataY[1][LengthExpRange] = [ 0.22909394] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694148/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 5.265542630820159E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 5.265542630820159E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 5.265542630820159E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 5.265542630820159E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 5.265542630820159E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 5.265542630820159E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 5.265450169599210E-01 1.E+02 1.105869953754620E+02, 1.435466807187326E+01, 5.000000000000000E+00, -5.617618247129650E-01 8 5.263376607126314E-01 1.E+01 1.378393819389938E+02, 1.508537425244723E+01, 5.000000000000000E+00, 2.316376991912642E-01 9 5.259753715451737E-01 1.E+00 1.529465864435253E+02, 1.533174893402679E+01, 5.000000000000000E+00, -6.607927285268608E-01 10 5.256376623090250E-01 1.E-01 1.671355186259383E+02, 1.551369797173846E+01, 5.000000000000000E+00, 2.892225912530738E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0957306254__-24.4764166667___4_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (279/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956695840__-24.4764166667___5_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00057248] ExpDataY[1][LengthExpRange] = [ 0.28846673] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695473/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 7.057385662722823E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 7.057385662722823E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 7.057385662722823E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 7.057385662722823E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 7.057385662722823E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 7.057385662722823E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 7.056978935705415E-01 1.E+02 1.170199460150448E+02, 1.457017418598514E+01, 5.000000000000000E+00, -6.447356451792222E-01 8 7.054016986026636E-01 1.E+01 1.375182670134882E+02, 1.505460050650925E+01, 5.000000000000000E+00, -7.565248388808232E-03 9 7.038038252329651E-01 1.E+00 1.665111287112797E+02, 1.552997558103846E+01, 5.000000000000000E+00, -6.468967212289281E-01 10 7.038038252329651E-01 1.E+01 1.665111287112797E+02, 1.552997558103846E+01, 5.000000000000000E+00, -6.468967212289281E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956695840__-24.4764166667___5_-_13/parameters.LM.out.xml Writing file .. done ! ^[[BProgram finished! Start MAGIX for pixel (280/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0956085427__-24.4764166667___6_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00371186] ExpDataY[1][LengthExpRange] = [ 0.35122662] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py ^[[B Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51693725/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 9.353180776351802E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 9.353180776351802E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 9.353180776351802E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 9.353180776351802E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 9.353180776351802E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 9.353180776351802E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 9.351913117592554E-01 1.E+02 1.231354375132372E+02, 1.477504530653433E+01, 5.000000000000000E+00, -7.903350466065882E-01 8 9.348445732751935E-01 1.E+01 1.371000931901905E+02, 1.506934757153644E+01, 5.000000000000000E+00, -2.875450652647855E-01 9 9.308172815092164E-01 1.E+00 1.767209867078512E+02, 1.572351294644371E+01, 5.000000000000000E+00, -3.285674323351060E-01 10 9.301979786422701E-01 1.E-01 1.811112235802973E+02, 1.576350371906578E+01, 3.526179024249362E+00, -3.024432255477594E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0956085427__-24.4764166667___6_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (281/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0955475013__-24.4764166667___7_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.0058366] ExpDataY[1][LengthExpRange] = [ 0.4136194] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51694542/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.187979389725754E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.187979389725754E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.187979389725754E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.187979389725754E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.187979389725754E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.187979389725754E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.187704838710758E+00 1.E+02 1.278522931334179E+02, 1.493306163166691E+01, 5.000000000000000E+00, -1.003327491990890E+00 8 1.187110483390673E+00 1.E+01 1.378195739410201E+02, 1.512599423746938E+01, 2.874694065237078E+00, -5.619660657956806E-01 9 1.182228433971057E+00 1.E+00 1.698881300443185E+02, 1.564913203418983E+01, 2.874694065237078E+00, -7.541920270853082E-01 10 1.180695250527686E+00 1.E-01 1.821700659433687E+02, 1.577208084782100E+01, 3.080290070177122E+00, -7.513335860907654E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0955475013__-24.4764166667___7_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (282/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954864600__-24.4764166667___8_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00658477] ExpDataY[1][LengthExpRange] = [ 0.4717915] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692596/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.422348529813371E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.422348529813371E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.422348529813371E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.422348529813371E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.422348529813371E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.422348529813371E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.421944223137794E+00 1.E+02 1.304488435085511E+02, 1.502004698329442E+01, 5.000000000000000E+00, -1.260067853016225E+00 8 1.421316353403937E+00 1.E+01 1.385551574389862E+02, 1.516995363768103E+01, 3.379761304436488E+00, -8.084737930176407E-01 9 1.414908219911784E+00 1.E+00 1.728674545847508E+02, 1.572288447048224E+01, 3.379761304436488E+00, -6.086299908870896E-01 10 1.413313933634872E+00 1.E-01 1.835109569824471E+02, 1.582509712984458E+01, 3.193627522606407E+00, -6.659752321605408E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954864600__-24.4764166667___8_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (283/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0954254186__-24.4764166667___9_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00605086] ExpDataY[1][LengthExpRange] = [ 0.52209753] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51695118/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.597225469965274E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.597225469965274E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.597225469965274E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.597225469965274E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.597225469965274E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.597225469965274E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.596811625310033E+00 1.E+02 1.307612954033542E+02, 1.503051423050315E+01, 5.000000000000000E+00, -1.523562124743391E+00 8 1.596181116360943E+00 1.E+01 1.384928273740688E+02, 1.517271416834870E+01, 3.475469032187394E+00, -9.856036123496478E-01 9 1.589348831883871E+00 1.E+00 1.736873946327534E+02, 1.574044523269547E+01, 3.475469032187394E+00, -5.729962813798537E-01 10 1.587670769227812E+00 1.E-01 1.835531342235769E+02, 1.583412117209284E+01, 3.150776504750377E+00, -7.349997547449761E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0954254186__-24.4764166667___9_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (284/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953643773__-24.4764166667___10_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00467961] ExpDataY[1][LengthExpRange] = [ 0.56127857] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51699335/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.684777909176697E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.684777909176697E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.684777909176697E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.684777909176697E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.684777909176697E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.684777909176697E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.684461049581974E+00 1.E+02 1.291837111147507E+02, 1.497766459937026E+01, 5.000000000000000E+00, -1.763431198212080E+00 8 1.683839787193054E+00 1.E+01 1.376610148070651E+02, 1.513794311482060E+01, 3.278457872996515E+00, -1.043802657556207E+00 9 1.676986440631473E+00 1.E+00 1.745741097355617E+02, 1.574168938650048E+01, 3.278457872996515E+00, -7.633354485336661E-01 10 1.675636045605536E+00 1.E-01 1.823142398282010E+02, 1.581429198436941E+01, 2.819625265588842E+00, -8.882152071915042E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953643773__-24.4764166667___10_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (285/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0953033359__-24.4764166667___11_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00301895] ExpDataY[1][LengthExpRange] = [ 0.5866047] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691566/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.676244039068670E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.676244039068670E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.676244039068670E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.676244039068670E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.676244039068670E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.676244039068670E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.676041255697143E+00 1.E+02 1.264834446652716E+02, 1.488720472029313E+01, 5.000000000000000E+00, -1.970429738889837E+00 8 1.675425537640365E+00 1.E+01 1.366150871297201E+02, 1.508816144330340E+01, 2.817212135726870E+00, -9.525515626571752E-01 9 1.669055375856912E+00 1.E+00 1.741714731052909E+02, 1.571327329143246E+01, 2.817212135726870E+00, -1.165228049717041E+00 10 1.668010636203787E+00 1.E-01 1.804687620654373E+02, 1.577267173952305E+01, 2.315173140988279E+00, -1.070068012507730E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0953033359__-24.4764166667___11_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (286/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0952422946__-24.4764166667___12_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 0.00145358] ExpDataY[1][LengthExpRange] = [ 0.59608542] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698472/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.580285186515034E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.580285186515034E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.580285186515034E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.580285186515034E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.580285186515034E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.580285186515034E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.580162414036745E+00 1.E+02 1.235142276771567E+02, 1.478773490358705E+01, 5.000000000000000E+00, -2.158080095077811E+00 8 1.579550699352196E+00 1.E+01 1.359069447009122E+02, 1.504710510865291E+01, 2.163460317761351E+00, -7.321315752381634E-01 9 1.574632904888769E+00 1.E+00 1.694274412167620E+02, 1.561173247577544E+01, 2.163460317761351E+00, -1.340900589068988E+00 10 1.573268714243711E+00 1.E-01 1.794952945393508E+02, 1.571317646504129E+01, 2.090034550768801E+00, -1.138235408958111E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0952422946__-24.4764166667___12_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (287/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951812532__-24.4764166667___13_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [ 4.73864303e-05] ExpDataY[1][LengthExpRange] = [ 0.58877188] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696603/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.418029497120767E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.418029497120767E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.418029497120767E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.418029497120767E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.418029497120767E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.418029497120767E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.417951308776102E+00 1.E+02 1.209398422506252E+02, 1.470149208351988E+01, 5.000000000000000E+00, -2.350608380482175E+00 8 1.417643972588967E+00 1.E+01 1.357029733978403E+02, 1.502549361916588E+01, 5.000000000000000E+00, -4.667799326591358E-01 9 1.414253594949025E+00 1.E+00 1.789402945809513E+02, 1.575630990323433E+01, 5.000000000000000E+00, -2.024269476002202E+00 10 1.412869202869854E+00 1.E-01 1.788843264894803E+02, 1.575581290890903E+01, 3.857124483730480E+00, -1.029360602871812E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951812532__-24.4764166667___13_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (288/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0951202119__-24.4764166667___14_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00143209] ExpDataY[1][LengthExpRange] = [ 0.56506254] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696198/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.217445513449879E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.217445513449879E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.217445513449879E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.217445513449879E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.217445513449879E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.217445513449879E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.217389966751786E+00 1.E+02 1.190649693297467E+02, 1.463868317901665E+01, 5.000000000000000E+00, -2.563464081539688E+00 8 1.217103188517340E+00 1.E+01 1.358056055304787E+02, 1.501921815188230E+01, 5.000000000000000E+00, -2.656441338824731E-01 9 1.214923978090000E+00 1.E+00 1.750958098622608E+02, 1.568217800563912E+01, 5.000000000000000E+00, -2.693392302259253E+00 10 1.213466661386394E+00 1.E-01 1.772377177990043E+02, 1.570212651490061E+01, 4.664509934032172E+00, -1.071824867691751E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0951202119__-24.4764166667___14_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (289/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0950591705__-24.4764166667___15_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00332352] ExpDataY[1][LengthExpRange] = [ 0.52684697] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51696566/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 1.007025479430686E+00 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 1.007025479430686E+00 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 1.007025479430686E+00 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 1.007025479430686E+00 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 1.007025479430686E+00 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 1.007025479430686E+00 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 1.006981631145299E+00 1.E+02 1.178186528607667E+02, 1.459693113722681E+01, 5.000000000000000E+00, -2.786811641370636E+00 8 1.006705866081988E+00 1.E+01 1.359693883839156E+02, 1.501937869489359E+01, 5.000000000000000E+00, -1.898569809512076E-01 9 1.004309584248282E+00 1.E+00 1.721616903393697E+02, 1.562838769814907E+01, 5.000000000000000E+00, -1.898569809512076E-01 10 1.002887574100516E+00 1.E-01 1.784230556010606E+02, 1.568911082902846E+01, 3.661577441255427E+00, -1.496767555682172E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0950591705__-24.4764166667___15_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (290/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949981292__-24.4764166667___16_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00581396] ExpDataY[1][LengthExpRange] = [ 0.47735014] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51697953/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 8.092661476065769E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 8.092661476065769E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 8.092661476065769E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 8.092661476065769E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 8.092661476065769E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 8.092661476065769E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 8.092296805400815E-01 1.E+02 1.168739065685265E+02, 1.456528180275790E+01, 5.000000000000000E+00, -2.981421102788755E+00 8 8.087875707564625E-01 1.E+01 1.361484975896366E+02, 1.502206463647021E+01, 2.163890278474201E+00, -2.012295947251830E-01 9 8.067410912058885E-01 1.E+00 1.600036484091860E+02, 1.542227151964713E+01, 2.163890278474201E+00, -1.298754166155178E+00 10 8.048689389591163E-01 1.E-01 1.798152183210079E+02, 1.565085428670636E+01, 2.128241265448510E+00, -7.891833829083389E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949981292__-24.4764166667___16_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (291/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0949370878__-24.4764166667___17_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.00874574] ExpDataY[1][LengthExpRange] = [ 0.42065247] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51692318/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 6.368071108211519E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 6.368071108211519E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 6.368071108211519E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 6.368071108211519E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 6.368071108211519E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 6.368071108211519E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 6.367751904269303E-01 1.E+02 1.158399223857921E+02, 1.453064296780729E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 6.364881458307040E-01 1.E+01 1.377368382731995E+02, 1.506000007855389E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 6.352084771184190E-01 1.E+00 1.642030151514576E+02, 1.549237008825047E+01, 5.000000000000000E+00, 0.000000000000000E+00 10 6.352084771184190E-01 1.E+01 1.642030151514576E+02, 1.549237008825047E+01, 5.000000000000000E+00, 0.000000000000000E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0949370878__-24.4764166667___17_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (292/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948760465__-24.4764166667___18_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.01159066] ExpDataY[1][LengthExpRange] = [ 0.36101366] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51698454/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 4.936815437906050E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 4.936815437906050E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 4.936815437906050E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 4.936815437906050E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 4.936815437906050E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 4.936815437906050E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 4.936579604354728E-01 1.E+02 1.144468535767683E+02, 1.448397467186027E+01, 5.000000000000000E+00, 0.000000000000000E+00 8 4.933856674582930E-01 1.E+01 1.378997889726616E+02, 1.506649686573330E+01, 5.000000000000000E+00, 0.000000000000000E+00 9 4.924529724791484E-01 1.E+00 1.612910349842865E+02, 1.544759705809592E+01, 5.000000000000000E+00, -2.992222307185920E+00 10 4.916797979833313E-01 1.E-01 1.796548692832071E+02, 1.565550922191102E+01, 5.857200963493217E+00, -3.364000294910521E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948760465__-24.4764166667___18_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (293/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0948150051__-24.4764166667___19_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.01361502] ExpDataY[1][LengthExpRange] = [ 0.3022266] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691770/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 3.800172564966900E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 3.800172564966900E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 3.800172564966900E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 3.800172564966900E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 3.800172564966900E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 3.800172564966900E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 3.800012700989038E-01 1.E+02 1.126581441754449E+02, 1.442405227735524E+01, 5.000000000000000E+00, -2.879811205492452E+00 8 3.797943676522261E-01 1.E+01 1.386403805089695E+02, 1.509249377980888E+01, 5.000000000000000E+00, 5.463114848655768E-01 9 3.792121346271919E-01 1.E+00 1.535413763846425E+02, 1.533230079631608E+01, 3.335147850666768E+00, -2.607896802659063E+00 10 3.786508287851684E-01 1.E-01 1.783420670866460E+02, 1.564746990431687E+01, 7.023074195954447E+00, -3.411529235314807E-01 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0948150051__-24.4764166667___19_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Start MAGIX for pixel (294/294) .. Read i/o control file. Open control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656//Pixel-Fits/248.0947539638__-24.4764166667___20_-_13//io_control.xml Reading control parameters .. done! experimental_data: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13//exp.xml parameter_file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/parameters.xml fit_control: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/algorithm_control.xml fit_log: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/fit.log model_description: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml Import experimental file using settings declared in the xml-file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13//exp.xml for experimental file import. Reading file .. WARNING: The defined end frequency is larger than the highest frequency in the 1st exp. data file! Correct end frequency to highest frequency in the 1st exp. data file. MaxExpRange = 220312.644855 Import settings: NumberExpFiles = 1 Experimental file number: 1 FileNamesExpFiles[0] = XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/Spectrum__00001.dat NumberExpRanges[0] = 1 MinExpRange[0][0] = 220079.0 MaxExpRange[0][0] = 220312.644855 Reading ASCII-file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/Spectrum__00001.dat .. done! File Nr.: 1 LengthExpRange[1] = 478 ExpDataX[1][0] = [ 220312.644855] ExpDataX[1][LengthExpRange] = [ 220079.232197] ExpDataY[1][0] = [-0.01416741] ExpDataY[1][LengthExpRange] = [ 0.24721286] Read the xml-file containing the start values for the fit process. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/parameters.xml Reading file .. done! FitParametersNumber = 36 FitParameters = [[1, 0, 699892.916384, 0.0, 1, 1, 'CH3CN;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.0, 1.0, 'y', 10.0, 190.0, 100.0, 'y', 11.0, 17.0, 14.0, 'y', 2.0, 8.0, 5.0, 'y', -3.0, 3.0, 0.0, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '10.0', '-1e+99', '-1e+99', '-1e+99', '11.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-3.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '190.0', '1e+99', '1e+99', '1e+99', '17.0', '1e+99', '1e+99', '1e+99', '8.0', '1e+99', '1e+99', '1e+99', '3.0', '1e+99', '10000', '10000']] FitParameterName = ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]'] Start fit process. Open fit-control file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/algorithm_control.xml Reading fit control parameters .. done! NumberOfFitAlgorithms: 1 algorithm: levenberg-marquardt Special algorithm settings: [2, 0.001] chilm: 1e-06 numrange: 0 numiter: 10 NumberProcessors: 6 MPI host file: DeterminationChi2: default Renormalized Chi^2: yes Read the xml-description of the input and the output file of the chosen fit-function module. Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml The maximum number of groups in the registration file is set to MaxNumberOfGroups = 100 If you use more groups in the registration file, please increase the variable MaxNumberOfGroups defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py Reading registration xml-file .. done! WARNING: The defined number of processors (6) is larger than the number of available processors (4). Reduce number of processors to the number of available processors. Number of Processors: 4 Writing registration mask for the fit model .. done! Using optimized version of MAGIX for myXCLASS (SMP): Initialize myXCLASS program: Reading parameter for myXCLASS from paramset variable .. done! Reading partition functions for all molecules from sqlite3 database .. done! Number of entries = 1 Molecule in database: CH3CN;v=0; Reading parameters for radiative transitions for all molecules from sqlite database .. done! Number of transitions for each frequency range and molecule: Frequency range: 2.200790000000000E+05 MHz - 2.203126448550000E+05 MHz: Number of transitions for molecule "CH3CN;v=0;": 36 Temporary files are stored in: /dev/shm/moeller/job_51691487/ Start Levenberg-Marquardt algorithm (SMP version) .. Renormalized limit for chi^2 = 4.2200000000E-04 Using Numerical Recepies (NR) version! Iteration: chi^2: alamda: Parameter: 1 2.954660499441314E-01 1.E-02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 2 2.954660499441314E-01 1.E-01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 3 2.954660499441314E-01 1.E+00 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 4 2.954660499441314E-01 1.E+01 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 5 2.954660499441314E-01 1.E+02 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 6 2.954660499441314E-01 1.E+03 1.000000000000000E+02, 1.400000000000000E+01, 5.000000000000000E+00, 0.000000000000000E+00 7 2.954553996048006E-01 1.E+02 1.106808351802145E+02, 1.435781173073645E+01, 5.000000000000000E+00, -2.562941809232649E+00 8 2.952949754988505E-01 1.E+01 1.406213604587833E+02, 1.515908005130810E+01, 5.000000000000000E+00, 9.877116629821474E-01 9 2.949844820525712E-01 1.E+00 1.480029408282747E+02, 1.527406279540867E+01, 6.198168579558856E+00, -1.199144360069399E+00 10 2.941615818575400E-01 1.E-01 1.772430393713406E+02, 1.567878463196095E+01, 6.198168579558856E+00, -1.199144360069399E+00 Iteration stopped. Number of iterations is equal to max. number of iterations = 10 Sorting chi2-log file .. done! Finished Levenberg-Marquardt algorithm! Write values of the fit function to files. Writing data to ASCII file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/Spectrum__00001.LM.out.dat .. done! Writing chi^2 values to file XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/Spectrum__00001.LM.out.chi2.dat .. done! Write optimized model parameter to file. Open xml-file: XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/Pixel-Fits/248.0947539638__-24.4764166667___20_-_13/parameters.LM.out.xml Writing file .. done ! Program finished! Read in results of all pixel fits and create FITS images and plots .. done! Please note, all files created by the current fit process are stored in the myXCLASSMapFit working directory "XCLASS/run/myXCLASSMapFit/job__18-06-2017__20-03-03__51691656/"!
Example scripts:
"my_list_INcasa.py", "my_list_OUTcasa.py"