Simulation 'Fluo_Diff' (Fluo_Diff.instr): running on 4 nodes (master is 're-grades-02', MPI version 3.1). [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize Fluo_Diff: Energy 16.99 [keV] [Fluo_Diff] Initialize ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif into F2(HKL) list /tmp/fileosr0Ar cif2hkl -o /tmp/fileosr0Ar --mode XRA /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif Opening input file '/tmp/fileosr0Ar' (Table_Read_Offset) Table from file '/tmp/fileosr0Ar' (block 1) is 1132 x 6 (x=1:17), constant step. interpolation: linear '# TITLE Mn4 Si4 [Cubic, Acentric];# a b c alp ...' PowderN: Sample: Reading 1132 rows from /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif PowderN: Sample: Powder file probably of type Crystallographica/Fullprof (lau) WARNING: but F2 unit is set to barns=1 (barns). Intensity might be 100 times too high. PowderN: Sample: Read 1132 reflections from file '/var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif' PowderN: Sample: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc! Fluorescence: INFO: SampleF: found material MnSi from file /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif Fluorescence: INFO: SampleF: found material MnSi from file /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif SampleF: Material MnSi mass fractions: | 34 %: Z= 14 Si 28.1 [g/mol] 2.33 [g/cm3] | 66 %: Z= 25 Mn 54.9 [g/mol] 7.44 [g/cm3] SampleF: Material MnSi M=83.03 [g/mol] density=5.71123 [g/cm3] rho=0.0414234 [at/Angs-3] Fluorescence: INFO: SampleF: found material MnSi from file /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif Fluorescence: INFO: SampleF: found material MnSi from file /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/MnSi.cif Trace ETA 22 [s] % 48 Trace ETA 21 [s] % 50 Trace ETA 21 [s] % 50 Trace ETA 21 [s] % 50 50 60 60 60 60 70 70 70 70 80 80 80 80 90 90 90 90 *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=2.0406e+07 detector_diffraction_ERR=1.44315e+06 detector_diffraction_N=3.01696e+06 "diffraction.dat" Detector: xpad_I=3.09039e+07 xpad_ERR=3.81105e+06 xpad_N=3.72587e+06 "diffraction_2d.dat" Detector: detector_fluo_I=2.4594e+12 detector_fluo_ERR=2.46924e+09 detector_fluo_N=9.85725e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=2.34657e+12 emon_fluo_ERR=2.24046e+09 emon_fluo_N=1.23346e+06 "Fluorescence.dat" Detector: emon_Compton_I=2.40257e+08 emon_Compton_ERR=2.74411e+06 emon_Compton_N=9311 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/data]. Time: 22 [s] SampleF: scattered intensity: fluo=5.8698e+11 Compton=4.46409e+09 Rayleigh=2.05643e+10 Finally [Fluo_Diff: /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/data]. Time: 22 [s] SampleF: scattered intensity: fluo=5.88792e+11 Compton=4.47652e+09 Rayleigh=2.03657e+10 Finally [Fluo_Diff: /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/data]. Time: 22 [s] SampleF: scattered intensity: fluo=5.84323e+11 Compton=4.39795e+09 Rayleigh=2.04229e+10 Detector: emon_Rayleigh_I=1.12545e+11 emon_Rayleigh_ERR=1.03803e+09 emon_Rayleigh_N=43159 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/MnSi.cif-farhie-20231002-173856/data]. Time: 22 [s] SampleF: scattered intensity: fluo=5.86571e+11 Compton=4.37785e+09 Rayleigh=2.06797e+10