Simulation 'Fluo_Diff' (Fluo_Diff.instr): running on 4 nodes (master is 're-grades-02', MPI version 3.1). Fluo_Diff: Energy 20.99 [keV] [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize [Fluo_Diff] Initialize ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.cif into F2(HKL) list /tmp/filef5Cl33 cif2hkl -o /tmp/filef5Cl33 --mode XRA /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.cif Table from file '/tmp/filef5Cl33' (block 1) is 543 x 6 (x=1:16), constant step. interpolation: linear '# TITLE La1 B6 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: Sample: Reading 543 rows from /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.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 543 reflections from file '/var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.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 LaB6 from file /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.cif SampleF: Material LaB6 mass fractions: | 32 %: Z= 5 B 10.8 [g/mol] 2.37 [g/cm3] | 68 %: Z= 57 La 139 [g/mol] 6.15 [g/cm3] SampleF: Material LaB6 M=203.78 [g/mol] density=4.94961 [g/cm3] rho=0.0146272 [at/Angs-3] Fluorescence: INFO: SampleF: found material LaB6 from file /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.cif Fluorescence: INFO: SampleF: found material LaB6 from file /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.cif Fluorescence: INFO: SampleF: found material LaB6 from file /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/LaB6.cif Trace ETA 20 [s] % 54 Trace ETA 20 [s] % 54 Trace ETA 20 [s] % 53 Trace ETA 20 [s] % 54 60 60 60 60 70 70 70 70 80 80 80 80 90 90 90 90 *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=1.0862e+10 detector_diffraction_ERR=2.58876e+07 detector_diffraction_N=3.05765e+06 "diffraction.dat" Detector: xpad_I=1.36417e+10 xpad_ERR=2.93031e+07 xpad_N=3.77946e+06 "diffraction_2d.dat" Detector: detector_fluo_I=4.08157e+11 detector_fluo_ERR=5.24066e+08 detector_fluo_N=9.85685e+06 "Fluorescence_all.dat" Detector: emon_fluo_I=1.98505e+11 emon_fluo_ERR=2.36135e+08 emon_fluo_N=794935 "Fluorescence.dat" Detector: emon_Compton_I=5.136e+07 emon_Compton_ERR=319704 emon_Compton_N=31938 "Compton.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/data]. Time: 20 [s] SampleF: scattered intensity: fluo=4.97733e+10 Compton=1.98392e+09 Rayleigh=2.8665e+10 Finally [Fluo_Diff: /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/data]. Time: 20 [s] SampleF: scattered intensity: fluo=4.97898e+10 Compton=1.99043e+09 Rayleigh=2.8693e+10 Finally [Fluo_Diff: /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/data]. Time: 20 [s] SampleF: scattered intensity: fluo=4.96584e+10 Compton=1.99222e+09 Rayleigh=2.86539e+10 Detector: emon_Rayleigh_I=1.81571e+11 emon_Rayleigh_ERR=4.66043e+08 emon_Rayleigh_N=458510 "Rayleigh.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/LaB6.cif-com-diffabs-20231003-154831/data]. Time: 20 [s] SampleF: scattered intensity: fluo=4.9367e+10 Compton=2.0124e+09 Rayleigh=2.86021e+10