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] 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: Energy 8 [keV] [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif into F2(HKL) list /tmp/fileEQuOwU cif2hkl -o /tmp/fileEQuOwU --mode XRA /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Opening input file '/tmp/fileEQuOwU' (Table_Read_Offset) Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Table from file '/tmp/fileEQuOwU' (block 1) is 532 x 6 (x=1:16), constant step. interpolation: linear '# TITLE Cs1 Cl1 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: Sample: Reading 532 rows from /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.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 532 reflections from file '/var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif' PowderN: Sample: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc! SampleF: Material CsCl mass fractions: | 21 %: Z= 17 Cl 35.5 [g/mol] 0.00299 [g/cm3] | 79 %: Z= 55 Cs 133 [g/mol] 1.87 [g/cm3] Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif SampleF: Material CsCl M=168.37 [g/mol] density=1.47916 [g/cm3] rho=0.00529057 [at/Angs-3] Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/9008789.cif *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=3.78905e+10 detector_diffraction_ERR=4.49748e+07 detector_diffraction_N=3.12205e+06 "diffraction.dat" Detector: xpad_I=4.63617e+10 xpad_ERR=5.02187e+07 xpad_N=3.85749e+06 "diffraction_2d.dat" Detector: detector_fluo_I=2.31505e+12 detector_fluo_ERR=2.16714e+09 detector_fluo_N=9.85618e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=1.92098e+12 emon_fluo_ERR=1.90301e+09 emon_fluo_N=1.14571e+06 "Fluorescence.dat" Detector: emon_Compton_I=2.06088e+07 emon_Compton_ERR=509983 emon_Compton_N=2195 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.05122e+10 Compton=1.16543e+08 Rayleigh=7.31674e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.03012e+10 Compton=1.05286e+08 Rayleigh=7.20316e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.01473e+10 Compton=1.00159e+08 Rayleigh=7.20304e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.99407e+10 Compton=1.36379e+08 Rayleigh=6.97423e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.04366e+10 Compton=1.23397e+08 Rayleigh=7.22825e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.03633e+10 Compton=1.35581e+08 Rayleigh=7.17165e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.02024e+10 Compton=1.1128e+08 Rayleigh=7.15046e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.04192e+10 Compton=1.2425e+08 Rayleigh=7.24606e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.04567e+10 Compton=9.86942e+07 Rayleigh=7.16396e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.03562e+10 Compton=1.08816e+08 Rayleigh=7.12315e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.06258e+10 Compton=1.18426e+08 Rayleigh=7.08077e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.06634e+10 Compton=1.03162e+08 Rayleigh=7.25906e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.95809e+10 Compton=1.22962e+08 Rayleigh=7.22598e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.96385e+10 Compton=8.95498e+07 Rayleigh=7.33017e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.0004e+10 Compton=1.23131e+08 Rayleigh=7.3455e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.01141e+10 Compton=1.04424e+08 Rayleigh=7.23079e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.01006e+10 Compton=1.1645e+08 Rayleigh=7.13582e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.00371e+10 Compton=1.13987e+08 Rayleigh=7.18654e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.95275e+10 Compton=1.09366e+08 Rayleigh=7.25095e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.96745e+10 Compton=1.20158e+08 Rayleigh=7.25883e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.04695e+10 Compton=1.12196e+08 Rayleigh=7.16047e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.95978e+10 Compton=1.01568e+08 Rayleigh=7.37759e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.99696e+10 Compton=1.12964e+08 Rayleigh=7.27188e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.97045e+10 Compton=1.43182e+08 Rayleigh=7.38893e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.03041e+10 Compton=1.22509e+08 Rayleigh=7.27676e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.95423e+10 Compton=1.13698e+08 Rayleigh=7.28002e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.98568e+10 Compton=1.08846e+08 Rayleigh=7.07969e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.0245e+10 Compton=1.11117e+08 Rayleigh=7.12208e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.99771e+10 Compton=1.26718e+08 Rayleigh=7.31909e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=5.97808e+10 Compton=1.09793e+08 Rayleigh=7.21843e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.03594e+10 Compton=1.1474e+08 Rayleigh=7.36444e+09 Detector: emon_Rayleigh_I=2.98034e+11 emon_Rayleigh_ERR=1.03453e+09 emon_Rayleigh_N=137823 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231107-155337/data]. Time: 2 [s] SampleF: scattered intensity: fluo=6.0276e+10 Compton=9.64617e+07 Rayleigh=7.06886e+09