loading system configuration
loading override configuration from /home/nexmap/pkwi/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace-1.x_CPU_MPICC/mccode_config.json
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' (/home/nexmap/pkwi/xTESTS/2022-12-01/McXtrace-1.x_CPU_MPICC_5e7/Pump_probe_solvent/Pump_probe_solvent.instr): running on 16 nodes (master is 'elearn1.fysik.dtu.dk', 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
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_GS_DFT.txt' (Table_Read_Offset)
[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 '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_ES_DFT.txt' (Table_Read_Offset)
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/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:
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: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 0= 38398.3, Mu_s=3.04913e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset)
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/tools/Python/mxrun/../mccodelib/../../../data/H2O_hot.txt' (Table_Read_Offset)
sample: Integrated f2 for state 1= 37986.2, Mu_s=3.0164e-05
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/tools/Python/mxrun/../mccodelib/../../../data/H2O_cold.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
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
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
Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/1.x-dev/tools/Python/mxrun/../mccodelib/../../../data/noabs.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
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
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

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Finally [Pump_probe_solvent: 1]. Time: 7 [s] 

Save [Pump_probe_solvent]
Detector: emon_src_I=7.95775e+11 emon_src_ERR=1.1254e+08 emon_src_N=5e+07 "emon_src.dat"
Detector: lmon_src_I=7.95775e+11 lmon_src_ERR=1.1254e+08 lmon_src_N=5e+07 "lmon_src.dat"
Detector: sampsd_I=3.97887e+06 sampsd_ERR=562.698 sampsd_N=5e+07 "sampsd.dat"

Finally [Pump_probe_solvent: 1]. Time: 8 [s] 

Finally [Pump_probe_solvent: 1]. Time: 8 [s] 
Detector: psd4pi_I=0.00665022 psd4pi_ERR=6.05598e-06 psd4pi_N=4.49988e+07 "4pi.dat"
Detector: bananapsd_I=2.99726e-05 bananapsd_ERR=6.41228e-07 bananapsd_N=32042 "bananapsd.th"
Detector: det_ccd_rad1_I=0.00316254 det_ccd_rad1_ERR=4.28326e-06 det_ccd_rad1_N=1.84473e+07 "det_ccd_angle.A"
Detector: det_ccd_rad_I=0.00665022 det_ccd_rad_ERR=6.05598e-06 det_ccd_rad_N=4.49988e+07 "det_ccd_rad.dat"

Finally [Pump_probe_solvent: 1]. Time: 8 [s] 

Finally [Pump_probe_solvent: 1]. Time: 8 [s] 
Detector: det_ccd_I=0.00665022 det_ccd_ERR=6.05598e-06 det_ccd_N=4.49988e+07 "det_ccd.dat"

Finally [Pump_probe_solvent: 1]. Time: 8 [s] 
INFO: Placing instr file copy /home/nexmap/pkwi/xTESTS/2022-12-01/McXtrace-1.x_CPU_MPICC_5e7/Pump_probe_solvent/Pump_probe_solvent.instr in dataset 1