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/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif into F2(HKL) list /tmp/filesqwjP8
cif2hkl -o /tmp/filesqwjP8 --mode XRA /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Opening input file '/tmp/filesqwjP8' (Table_Read_Offset)
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Table from file '/tmp/filesqwjP8' (block 1) is 18922 x 6 (x=-14:14), constant step. interpolation: linear
  '# TITLE  Cr1 Cr1 S1 S1 Br1 Br1 [Triclinic, Acentric];#        a         b   ...'
PowderN: Sample: Reading 18922 rows from /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.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.
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
PowderN: Sample: Read 18922 reflections from file '/var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif'
PowderN: Sample: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc!
SampleF: Material Cr2S2Br2 mass fractions:
  |     20 %: Z= 16   S     32.1 [g/mol]        2 [g/cm3]
  |     32 %: Z= 24  Cr       52 [g/mol]     7.18 [g/cm3]
  |     49 %: Z= 35  Br     79.9 [g/mol]  0.00707 [g/cm3]
SampleF: Material Cr2S2Br2 M=327.98 [g/mol] density=2.67129 [g/cm3] rho=0.00490484 [at/Angs-3]
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif
Fluorescence: INFO: SampleF: found material Cr2S2Br2 from file /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/Br2Cr2S2.cif

Trace ETA 48 [s] % 22 
Trace ETA 48 [s] % 22 
Trace ETA 48 [s] % 22 
Trace ETA 48 [s] % 22 
Trace ETA 48 [s] % 22 
Trace ETA 48 [s] % 22 
Trace ETA 48 [s] % 22 
Trace ETA 47 [s] % 22 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=1.1095e+10 detector_diffraction_ERR=7.00276e+07 detector_diffraction_N=3.05166e+06 "diffraction.dat"
Detector: xpad_I=1.43062e+10 xpad_ERR=8.15372e+07 xpad_N=3.77344e+06 "diffraction_2d.dat"

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 
Detector: detector_fluo_I=1.50324e+12 detector_fluo_ERR=1.41738e+09 detector_fluo_N=1.26517e+06 "fluorescence.dat"

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 
SampleF: scattered intensity: fluo=1.88863e+11 Compton=2.87847e+08 Rayleigh=0
SampleF: scattered intensity: fluo=1.8835e+11 Compton=2.9263e+08 Rayleigh=0
SampleF: scattered intensity: fluo=1.88114e+11 Compton=3.43382e+08 Rayleigh=0
SampleF: scattered intensity: fluo=1.87692e+11 Compton=3.04895e+08 Rayleigh=0
SampleF: scattered intensity: fluo=1.8868e+11 Compton=3.30026e+08 Rayleigh=0
SampleF: scattered intensity: fluo=1.87886e+11 Compton=3.39836e+08 Rayleigh=0
SampleF: scattered intensity: fluo=1.88391e+11 Compton=3.01274e+08 Rayleigh=0

Finally [Fluo_Diff: /var/www/html/data/diffraction/Br2Cr2S2.cif-farhie-20230907-114624/data]. Time: 48 [s] 
SampleF: scattered intensity: fluo=1.88547e+11 Compton=3.36191e+08 Rayleigh=0