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: Energy 8 [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] Initialize ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif into F2(HKL) list /tmp/filekuudP0 cif2hkl -o /tmp/filekuudP0 --mode XRA /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Opening input file '/tmp/filekuudP0' (Table_Read_Offset) Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Table from file '/tmp/filekuudP0' (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-20231105-111152/9008789.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-20231105-111152/9008789.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 CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif 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] 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-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif Fluorescence: INFO: SampleF: found material CsCl from file /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/9008789.cif *** TRACE end *** Trace ETA 11 [s] % 92 Save [Fluo_Diff] Detector: detector_diffraction_I=3.68542e+10 detector_diffraction_ERR=4.52131e+07 detector_diffraction_N=3.02778e+06 "diffraction.dat" Detector: xpad_I=4.50442e+10 xpad_ERR=5.04507e+07 xpad_N=3.74071e+06 "diffraction_2d.dat" Detector: detector_fluo_I=2.72872e+12 detector_fluo_ERR=2.36167e+09 detector_fluo_N=9.82966e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=2.28129e+12 emon_fluo_ERR=2.07384e+09 emon_fluo_N=1.36085e+06 "Fluorescence.dat" Detector: emon_Compton_I=2.49106e+07 emon_Compton_ERR=564768 emon_Compton_N=2611 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.99829e+10 Compton=1.25785e+08 Rayleigh=7.34859e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.99546e+10 Compton=9.674e+07 Rayleigh=7.3038e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.03029e+10 Compton=1.02984e+08 Rayleigh=7.28891e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.002e+10 Compton=1.14534e+08 Rayleigh=7.28281e+09 Detector: emon_Rayleigh_I=3.54287e+11 emon_Rayleigh_ERR=1.12785e+09 emon_Rayleigh_N=163729 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.03531e+10 Compton=9.88507e+07 Rayleigh=7.12918e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.06654e+10 Compton=1.11027e+08 Rayleigh=7.23738e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.98199e+10 Compton=1.33893e+08 Rayleigh=7.28051e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.04791e+10 Compton=1.04248e+08 Rayleigh=7.29995e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.03807e+10 Compton=1.0631e+08 Rayleigh=7.23635e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.01679e+10 Compton=1.25637e+08 Rayleigh=7.29193e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.98073e+10 Compton=1.37245e+08 Rayleigh=7.05661e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.03779e+10 Compton=1.40383e+08 Rayleigh=7.471e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.96892e+10 Compton=1.13602e+08 Rayleigh=7.23179e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.05922e+10 Compton=1.16732e+08 Rayleigh=7.1087e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.00596e+10 Compton=1.08663e+08 Rayleigh=7.06298e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.9796e+10 Compton=1.03929e+08 Rayleigh=7.11071e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.99886e+10 Compton=1.10953e+08 Rayleigh=7.16599e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.9775e+10 Compton=1.21056e+08 Rayleigh=7.23715e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.96627e+10 Compton=9.84777e+07 Rayleigh=7.31991e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=4.20857e+11 Compton=8.52193e+08 Rayleigh=5.04928e+10 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.01542e+10 Compton=1.08029e+08 Rayleigh=7.09609e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.00114e+10 Compton=1.09595e+08 Rayleigh=7.15004e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.00418e+10 Compton=1.09573e+08 Rayleigh=7.2406e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.0489e+10 Compton=1.35709e+08 Rayleigh=7.41915e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.03554e+10 Compton=1.17519e+08 Rayleigh=7.35102e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.00959e+10 Compton=1.11637e+08 Rayleigh=7.2004e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.03221e+10 Compton=1.07897e+08 Rayleigh=7.18259e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.94173e+10 Compton=9.09969e+07 Rayleigh=7.1626e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.02604e+10 Compton=1.30701e+08 Rayleigh=7.19754e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.00228e+10 Compton=1.27178e+08 Rayleigh=7.20329e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=5.99863e+10 Compton=1.31875e+08 Rayleigh=7.36825e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/9008789.cif-hemmerle-20231105-111152/data]. Time: 12 [s] SampleF: scattered intensity: fluo=6.00616e+10 Compton=1.10944e+08 Rayleigh=7.32104e+09