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: 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 Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif into F2(HKL) list /tmp/file4M7MqJ cif2hkl -o /tmp/file4M7MqJ --mode XRA /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Opening input file '/tmp/file4M7MqJ' (Table_Read_Offset) Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Table from file '/tmp/file4M7MqJ' (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-20250513-122048/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-20250513-122048/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-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/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-20250513-122048/Al.cif Fluorescence: INFO: SampleF: found material Al from file /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/Al.cif *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=2.27958e+09 detector_diffraction_ERR=3.97157e+06 detector_diffraction_N=3.11314e+06 "diffraction.dat" Detector: xpad_I=2.78659e+09 xpad_ERR=4.40413e+06 xpad_N=3.84479e+06 "diffraction_2d.dat" Detector: detector_fluo_I=1.20869e+11 detector_fluo_ERR=1.65904e+08 detector_fluo_N=9.85729e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=7.46084e+10 emon_fluo_ERR=9.13041e+07 emon_fluo_N=750802 "Fluorescence.dat" Detector: emon_Compton_I=4.06432e+08 emon_Compton_ERR=1.04893e+06 emon_Compton_N=178820 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33811e+09 Compton=5.42335e+08 Rayleigh=1.11006e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32244e+09 Compton=5.65551e+08 Rayleigh=1.10911e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.31391e+09 Compton=5.65231e+08 Rayleigh=1.10889e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.34142e+09 Compton=5.41972e+08 Rayleigh=1.11168e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33441e+09 Compton=5.48105e+08 Rayleigh=1.09762e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.357e+09 Compton=5.5014e+08 Rayleigh=1.11639e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.3232e+09 Compton=5.65434e+08 Rayleigh=1.09814e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.36556e+09 Compton=5.55922e+08 Rayleigh=1.11191e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33665e+09 Compton=5.44852e+08 Rayleigh=1.09984e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33242e+09 Compton=5.59224e+08 Rayleigh=1.10003e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.3238e+09 Compton=5.61637e+08 Rayleigh=1.09147e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33406e+09 Compton=5.52788e+08 Rayleigh=1.10042e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33781e+09 Compton=5.57618e+08 Rayleigh=1.11826e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.31155e+09 Compton=5.71845e+08 Rayleigh=1.10385e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.29723e+09 Compton=5.59917e+08 Rayleigh=1.11409e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32867e+09 Compton=5.61582e+08 Rayleigh=1.09981e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33953e+09 Compton=5.46964e+08 Rayleigh=1.10449e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32197e+09 Compton=5.5309e+08 Rayleigh=1.09529e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32281e+09 Compton=5.47101e+08 Rayleigh=1.12018e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.34284e+09 Compton=5.62572e+08 Rayleigh=1.10553e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.34752e+09 Compton=5.6245e+08 Rayleigh=1.0965e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.30755e+09 Compton=5.56188e+08 Rayleigh=1.11043e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32021e+09 Compton=5.49634e+08 Rayleigh=1.10126e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33999e+09 Compton=5.58441e+08 Rayleigh=1.11717e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33713e+09 Compton=5.39777e+08 Rayleigh=1.09619e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.34723e+09 Compton=5.61652e+08 Rayleigh=1.0843e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33628e+09 Compton=5.56206e+08 Rayleigh=1.08614e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.34327e+09 Compton=5.73142e+08 Rayleigh=1.09595e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.33487e+09 Compton=5.53844e+08 Rayleigh=1.10603e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.31955e+09 Compton=5.51913e+08 Rayleigh=1.09998e+09 Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32913e+09 Compton=5.46843e+08 Rayleigh=1.104e+09 Detector: emon_Rayleigh_I=4.01033e+10 emon_Rayleigh_ERR=1.38373e+08 emon_Rayleigh_N=355355 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/Al.cif-farhie-20250513-122048/data]. Time: 1 [s] SampleF: scattered intensity: fluo=2.32185e+09 Compton=5.60772e+08 Rayleigh=1.08986e+09