Simulation 'Fluo_Diff' (Fluo_Diff.instr): running on 32 nodes (master is 're-grades-02', MPI version 3.1). [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize Fluo_Diff: Energy 16.99 [keV] [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif into F2(HKL) list /tmp/filewArvBo cif2hkl -o /tmp/filewArvBo --mode XRA /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Opening input file '/tmp/filewArvBo' (Table_Read_Offset) Table from file '/tmp/filewArvBo' (block 1) is 149 x 6 (x=1:16), constant step. interpolation: linear '# TITLE Al4 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: Sample: Reading 149 rows from /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.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 149 reflections from file '/var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.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 Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif SampleF: Material Al mass fractions: | 1e+02 %: Z= 13 Al 27 [g/mol] 2.7 [g/cm3] SampleF: Material Al M=26.97 [g/mol] density=2.6989 [g/cm3] rho=0.0602638 [at/Angs-3] Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/Al.cif *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=2.27531e+09 detector_diffraction_ERR=3.96676e+06 detector_diffraction_N=3.11412e+06 "diffraction.dat" Detector: xpad_I=2.78153e+09 xpad_ERR=4.39016e+06 xpad_N=3.84409e+06 "diffraction_2d.dat" Detector: detector_fluo_I=1.20683e+11 detector_fluo_ERR=1.65769e+08 detector_fluo_N=9.8567e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=7.44446e+10 emon_fluo_ERR=9.11906e+07 emon_fluo_N=749401 "Fluorescence.dat" Detector: emon_Compton_I=4.06885e+08 emon_Compton_ERR=1.04896e+06 emon_Compton_N=179332 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.33524e+09 Compton=5.56279e+08 Rayleigh=1.1035e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32763e+09 Compton=5.49208e+08 Rayleigh=1.10301e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.30071e+09 Compton=5.54262e+08 Rayleigh=1.10411e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.29729e+09 Compton=5.67612e+08 Rayleigh=1.08566e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.34581e+09 Compton=5.55907e+08 Rayleigh=1.10968e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.31665e+09 Compton=5.63538e+08 Rayleigh=1.09528e+09 Detector: emon_Rayleigh_I=4.00839e+10 emon_Rayleigh_ERR=1.38286e+08 emon_Rayleigh_N=355541 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.34586e+09 Compton=5.46126e+08 Rayleigh=1.09448e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.31677e+09 Compton=5.79564e+08 Rayleigh=1.08599e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.34922e+09 Compton=5.44737e+08 Rayleigh=1.10673e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.30145e+09 Compton=5.62089e+08 Rayleigh=1.10083e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.31715e+09 Compton=5.56716e+08 Rayleigh=1.10941e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.29868e+09 Compton=5.47702e+08 Rayleigh=1.11471e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32833e+09 Compton=5.56063e+08 Rayleigh=1.10181e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32787e+09 Compton=5.54555e+08 Rayleigh=1.10707e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.30812e+09 Compton=5.52184e+08 Rayleigh=1.10714e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.31565e+09 Compton=5.41362e+08 Rayleigh=1.08302e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.3111e+09 Compton=5.69688e+08 Rayleigh=1.11241e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32815e+09 Compton=5.54162e+08 Rayleigh=1.09957e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32394e+09 Compton=5.48361e+08 Rayleigh=1.12208e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.33273e+09 Compton=5.52813e+08 Rayleigh=1.10514e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.349e+09 Compton=5.56643e+08 Rayleigh=1.11243e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.33629e+09 Compton=5.66153e+08 Rayleigh=1.10353e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.35306e+09 Compton=5.55444e+08 Rayleigh=1.10393e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32912e+09 Compton=5.60978e+08 Rayleigh=1.08481e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.35139e+09 Compton=5.6176e+08 Rayleigh=1.12005e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.33745e+09 Compton=5.51398e+08 Rayleigh=1.1036e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.35637e+09 Compton=5.65327e+08 Rayleigh=1.0946e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.34233e+09 Compton=5.47681e+08 Rayleigh=1.10369e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32285e+09 Compton=5.61215e+08 Rayleigh=1.10753e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.31531e+09 Compton=5.61748e+08 Rayleigh=1.09666e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.29504e+09 Compton=5.53897e+08 Rayleigh=1.10812e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250129-113753/data]. Time: 2 [s] SampleF: scattered intensity: fluo=2.32884e+09 Compton=5.39002e+08 Rayleigh=1.10761e+09