loading system configuration
loading override configuration from /users/willend/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace_DUAL_A100_DMSC/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: ===
--------------------------------------------------------------------------
WARNING: No preset parameters were found for the device that Open MPI
detected:

  Local host:            r6n22
  Device name:           mlx5_0
  Device vendor ID:      0x02c9
  Device vendor part ID: 4123

Default device parameters will be used, which may result in lower
performance.  You can edit any of the files specified by the
btl_openib_device_param_files MCA parameter to set values for your
device.

NOTE: You can turn off this warning by setting the MCA parameter
      btl_openib_warn_no_device_params_found to 0.
--------------------------------------------------------------------------
Simulation 'Pump_probe_solvent' (/users/willend/xTESTS/2022-12-01/McXtrace_DUAL_A100_DMSC_5e7/Pump_probe_solvent/Pump_probe_solvent.instr): running on 2 nodes (master is 'r6n22.esss.dk', MPI version 3.1).
Have found 2 GPU devices on rank 1. Will use device 1.
Have found 2 GPU devices on rank 0. Will use device 0.
[Pump_probe_solvent] Initialize
[Pump_probe_solvent] Initialize
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_GS_DFT.txt' (Table_Read_Offset)
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_ES_DFT.txt' (Table_Read_Offset)
Opening input file '/users/willend/McXtrace/mcxtrace/3.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:
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
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset)
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/H2O_hot.txt' (Table_Read_Offset)
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/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:
solvent: Computing F2(q) for two states:
Integrated f2 for state 0= 129.94, Mu_s=1.03183e-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= 129.748, Mu_s=1.0303e-07
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset)
[r6n22.esss.dk:3410191] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found
[r6n22.esss.dk:3410191] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
*** TRACE end *** 

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"
Detector: psd4pi_I=0.0066481 psd4pi_ERR=6.05664e-06 psd4pi_N=4.49966e+07 "4pi.dat"
Detector: bananapsd_I=2.98227e-05 bananapsd_ERR=6.42684e-07 bananapsd_N=32106 "bananapsd.th"
Detector: det_ccd_rad1_I=0.0031625 det_ccd_rad1_ERR=4.28032e-06 det_ccd_rad1_N=1.84474e+07 "det_ccd_angle.A"
Detector: det_ccd_rad_I=0.0066481 det_ccd_rad_ERR=6.05664e-06 det_ccd_rad_N=4.49966e+07 "det_ccd_rad.dat"
Detector: det_ccd_I=0.0066481 det_ccd_ERR=6.05664e-06 det_ccd_N=4.49966e+07 "det_ccd.dat"

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

Finally [Pump_probe_solvent: 1]. Time: 8 [s] 
INFO: Placing instr file copy /users/willend/xTESTS/2022-12-01/McXtrace_DUAL_A100_DMSC_5e7/Pump_probe_solvent/Pump_probe_solvent.instr in dataset 1