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: Energy 25 [keV] [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/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif into F2(HKL) list /tmp/file83joXu cif2hkl -o /tmp/file83joXu --mode XRA /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Opening input file '/tmp/file83joXu' (Table_Read_Offset) Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Table from file '/tmp/file83joXu' (block 1) is 26910 x 6 (x=-24:21), constant step. interpolation: linear '# TITLE B1 B1 B1 B1 Mo1 Mo1 Mo1 Mo1 Mo1 Mo1 Mo1 Mo1 Mo1 Mo1 P1 P1 [Triclin ...' PowderN: Sample: Reading 26910 rows from /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.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 26910 reflections from file '/var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif' PowderN: Sample: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc! SampleF: Material B4Mo10P2 mass fractions: | 4.1 %: Z= 5 B 10.8 [g/mol] 2.37 [g/cm3] | 5.8 %: Z= 15 P 31 [g/mol] 2.2 [g/cm3] | 90 %: Z= 42 Mo 96 [g/mol] 10.2 [g/cm3] SampleF: Material B4Mo10P2 M=1064.7 [g/mol] density=9.43447 [g/cm3] rho=0.00533631 [at/Angs-3] Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Fluorescence: INFO: SampleF: found material B4Mo10P2 from file /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/optimade_structure_agm003477599.cif Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 47 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 Trace ETA 46 [s] % 23 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=1.19596e+10 detector_diffraction_ERR=7.91304e+07 detector_diffraction_N=3.1044e+06 "diffraction.dat" Detector: xpad_I=1.49407e+10 xpad_ERR=8.93151e+07 xpad_N=3.83607e+06 "diffraction_2d.dat" Detector: detector_fluo_I=9.92854e+11 detector_fluo_ERR=9.36843e+08 detector_fluo_N=9.85673e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=9.49688e+11 emon_fluo_ERR=8.95301e+08 emon_fluo_N=1.26538e+06 "Fluorescence.dat" Detector: emon_Compton_I=1.3724e+07 emon_Compton_ERR=294892 emon_Compton_N=2580 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Detector: emon_Rayleigh_I=1.59789e+10 emon_Rayleigh_ERR=2.50964e+08 emon_Rayleigh_N=17359 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] SampleF: scattered intensity: fluo=2.96552e+10 Compton=6.45244e+07 Rayleigh=4.19256e+08 SampleF: scattered intensity: fluo=2.98494e+10 Compton=6.49372e+07 Rayleigh=4.37118e+08 SampleF: scattered intensity: fluo=2.9827e+10 Compton=5.6857e+07 Rayleigh=3.9601e+08 SampleF: scattered intensity: fluo=2.95742e+10 Compton=6.2733e+07 Rayleigh=4.13226e+08 Finally [Fluo_Diff: /var/www/html/data/diffraction/optimade_structure_agm003477599.cif-farhie-20241030-084512/data]. Time: 45 [s] SampleF: scattered intensity: fluo=2.94102e+10 Compton=5.6519e+07 Rayleigh=4.11111e+08 SampleF: scattered intensity: fluo=2.98009e+10 Compton=5.30365e+07 Rayleigh=4.02494e+08 SampleF: scattered intensity: fluo=2.97769e+10 Compton=6.34167e+07 Rayleigh=4.02387e+08 SampleF: scattered intensity: fluo=2.97563e+10 Compton=6.30382e+07 Rayleigh=3.88264e+08 SampleF: scattered intensity: fluo=2.97363e+10 Compton=6.03102e+07 Rayleigh=4.21605e+08 SampleF: scattered intensity: fluo=2.9537e+10 Compton=7.70323e+07 Rayleigh=4.0634e+08 SampleF: scattered intensity: fluo=2.95188e+10 Compton=5.53752e+07 Rayleigh=3.8156e+08 SampleF: scattered intensity: fluo=2.95864e+10 Compton=5.4591e+07 Rayleigh=4.03201e+08 SampleF: scattered intensity: fluo=2.95684e+10 Compton=5.80972e+07 Rayleigh=4.0152e+08 SampleF: scattered intensity: fluo=2.95694e+10 Compton=7.24866e+07 Rayleigh=4.09747e+08 SampleF: scattered intensity: fluo=2.96934e+10 Compton=6.15636e+07 Rayleigh=4.24819e+08 SampleF: scattered intensity: fluo=2.98963e+10 Compton=6.52187e+07 Rayleigh=4.22557e+08 SampleF: scattered intensity: fluo=2.97327e+10 Compton=5.38237e+07 Rayleigh=3.87049e+08 SampleF: scattered intensity: fluo=2.9627e+10 Compton=6.88919e+07 Rayleigh=3.98261e+08 SampleF: scattered intensity: fluo=2.99815e+10 Compton=7.18157e+07 Rayleigh=4.01592e+08 SampleF: scattered intensity: fluo=2.94946e+10 Compton=5.50872e+07 Rayleigh=4.13437e+08 SampleF: scattered intensity: fluo=2.95923e+10 Compton=4.89445e+07 Rayleigh=4.27461e+08 SampleF: scattered intensity: fluo=2.94768e+10 Compton=6.20466e+07 Rayleigh=4.20375e+08 SampleF: scattered intensity: fluo=2.96806e+10 Compton=6.09536e+07 Rayleigh=4.04502e+08 SampleF: scattered intensity: fluo=2.96506e+10 Compton=6.10409e+07 Rayleigh=3.99221e+08 SampleF: scattered intensity: fluo=2.98261e+10 Compton=5.90266e+07 Rayleigh=4.10769e+08 SampleF: scattered intensity: fluo=2.96725e+10 Compton=6.18068e+07 Rayleigh=4.31101e+08 SampleF: scattered intensity: fluo=2.97472e+10 Compton=5.90554e+07 Rayleigh=3.89414e+08 SampleF: scattered intensity: fluo=2.94501e+10 Compton=6.25827e+07 Rayleigh=4.08828e+08 SampleF: scattered intensity: fluo=2.96971e+10 Compton=5.70056e+07 Rayleigh=4.01118e+08 SampleF: scattered intensity: fluo=2.97316e+10 Compton=5.18971e+07 Rayleigh=4.35818e+08 SampleF: scattered intensity: fluo=2.98749e+10 Compton=6.32033e+07 Rayleigh=3.70226e+08 SampleF: scattered intensity: fluo=2.98674e+10 Compton=6.07907e+07 Rayleigh=4.04592e+08