Simulation 'Fluo_Diff' (Fluo_Diff.instr): running on 8 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 16.99 [keV] [Fluo_Diff] Initialize ./Fluo_Diff.c: INFO: Converting /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif into F2(HKL) list /tmp/fileFosmjn cif2hkl -o /tmp/fileFosmjn --mode XRA /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Opening input file '/tmp/fileFosmjn' (Table_Read_Offset) Table from file '/tmp/fileFosmjn' (block 1) is 77626 x 6 (x=-38:38), constant step. interpolation: linear '# TITLE Cu1 Pb1 Pb1 Pb1 Pb1 Pb1 Pb1 Pb1 Pb1 Pb1 P1 P1 P1 P1 P1 P1 O1 O1 O1 ...' PowderN: Sample: Reading 77626 rows from /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.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: Set multiplicity to 1 for lines [1:2] (d-spacing 0.753719 is duplicated 2 times) Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif PowderN: Sample: Read 77626 reflections from file '/var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif' PowderN: Sample: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc! SampleF: Material CuP6Pb9O25 mass fractions: | 16 %: Z= 8 O 16 [g/mol] 0.00133 [g/cm3] | 7.4 %: Z= 15 P 31 [g/mol] 2.2 [g/cm3] | 2.5 %: Z= 29 Cu 63.5 [g/mol] 8.96 [g/cm3] | 74 %: Z= 82 Pb 207 [g/mol] 11.3 [g/cm3] SampleF: Material CuP6Pb9O25 M=2514.31 [g/mol] density=8.8077 [g/cm3] rho=0.00210957 [at/Angs-3] Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Fluorescence: INFO: SampleF: found material CuP6Pb9O25 from file /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/LK99-Pb9P6CuO25_Cu_on_Pb1.cif Trace ETA 2.96667 [min] % 6 Trace ETA 2.96667 [min] % 6 Trace ETA 2.96667 [min] % 6 Trace ETA 2.96667 [min] % 6 Trace ETA 2.96667 [min] % 6 Trace ETA 2.96667 [min] % 6 Trace ETA 2.96667 [min] % 6 Trace ETA 2.93333 [min] % 6 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 40 40 40 40 40 40 40 40 50 50 50 50 50 50 50 50 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 80 80 80 80 80 80 80 80 90 90 90 90 90 90 90 90 *** TRACE end *** Save [Fluo_Diff] Detector: detector_diffraction_I=4.93061e+10 detector_diffraction_ERR=2.05646e+08 detector_diffraction_N=3.03869e+06 "diffraction.dat" Detector: xpad_I=6.11373e+10 xpad_ERR=2.2881e+08 xpad_N=3.75798e+06 "diffraction_2d.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] Detector: detector_fluo_I=1.22278e+12 detector_fluo_ERR=1.21578e+09 detector_fluo_N=1.138e+06 "fluorescence.dat" Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] SampleF: scattered intensity: fluo=1.62418e+11 Compton=2.50166e+08 Rayleigh=0 SampleF: scattered intensity: fluo=1.61981e+11 Compton=2.41468e+08 Rayleigh=0 SampleF: scattered intensity: fluo=1.62688e+11 Compton=2.74646e+08 Rayleigh=0 SampleF: scattered intensity: fluo=1.63602e+11 Compton=2.43843e+08 Rayleigh=0 SampleF: scattered intensity: fluo=1.63478e+11 Compton=2.0996e+08 Rayleigh=0 SampleF: scattered intensity: fluo=1.62568e+11 Compton=2.46135e+08 Rayleigh=0 SampleF: scattered intensity: fluo=1.63524e+11 Compton=2.39232e+08 Rayleigh=0 Finally [Fluo_Diff: /var/www/html/data/diffraction/LK99-Pb9P6CuO25_Cu_on_Pb1.cif-farhie-20230907-114744/data]. Time: 2.81667 [min] SampleF: scattered intensity: fluo=1.62572e+11 Compton=2.12592e+08 Rayleigh=0