INFO: Using directory: "1"
INFO: Using existing c-file: ./Pump_probe_solvent.c
INFO: Using existing binary: ./Pump_probe_solvent.out
WARNING: Ignoring invalid parameter: "Pump_probe_solvent.instr"
INFO: ===
Simulation 'Pump_probe_solvent' (/zhome/7c/9/7041/TESTS/2022-01-06/McXtrace-1.6.1_CPU_MPICC_1e7/Pump_probe_solvent/Pump_probe_solvent.instr): running on 12 nodes (master is 'n-62-31-9', MPI version 3.1).
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_GS_DFT.txt' (Table_Read_Offset)
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_ES_DFT.txt' (Table_Read_Offset)
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/FormFactors.txt' (Table_Read_Offset)
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
sample: Computing F2(q) for two states:
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
solvent: Computing F2(q) for two states:
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset)
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/H2O_hot.txt' (Table_Read_Offset)
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/H2O_cold.txt' (Table_Read_Offset)
Reusing input file 'FormFactors.txt' (Table_Read_Offset)
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-07
Integrated f2 for state 1= 129.748, Mu_s=1.0303e-07
Opening input file '/zhome/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset)
*** TRACE end *** 

Save [Pump_probe_solvent]
Detector: emon_src_I=7.95774e+11 emon_src_ERR=2.51646e+08 emon_src_N=1e+07 "emon_src.dat"
Detector: lmon_src_I=7.95774e+11 lmon_src_ERR=2.51646e+08 lmon_src_N=1e+07 "lmon_src.dat"
Detector: sampsd_I=3.97887e+06 sampsd_ERR=1258.23 sampsd_N=1e+07 "sampsd.dat"
Detector: psd4pi_I=0.0066333 psd4pi_ERR=1.34984e-05 psd4pi_N=8.99932e+06 "4pi.dat"
Detector: bananapsd_I=3.02365e-05 bananapsd_ERR=1.47233e-06 bananapsd_N=6294 "bananapsd.th"
Detector: det_ccd_rad1_I=0.00316136 det_ccd_rad1_ERR=9.55916e-06 det_ccd_rad1_N=3.69056e+06 "det_ccd_angle.A"
Detector: det_ccd_rad_I=0.0066333 det_ccd_rad_ERR=1.34984e-05 det_ccd_rad_N=8.99932e+06 "det_ccd_rad.dat"

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 
Detector: det_ccd_I=0.0066333 det_ccd_ERR=1.34984e-05 det_ccd_N=8.99932e+06 "det_ccd.dat"

Finally [Pump_probe_solvent: 1]. Time: 2 [s] 
INFO: Placing instr file copy /zhome/7c/9/7041/TESTS/2022-01-06/McXtrace-1.6.1_CPU_MPICC_1e7/Pump_probe_solvent/Pump_probe_solvent.instr in dataset 1
loading system configuration
loading override configuration from /zhome/7c/9/7041/McXtrace/mcxtrace/1.5/tools/Python/mctest/../mccodelib/mcxtrace-test/McXtrace-1.6.1_CPU_MPICC/mccode_config.json