loading system configuration loading override configuration from /zhome/89/0/38697/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace_CPU_MPICC_KISS/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: === INFO: Using system default number of mpirun -np processes -------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: n-62-29-18 Local adapter: mlx4_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: n-62-29-18 Local device: mlx4_0 -------------------------------------------------------------------------- Simulation 'Pump_probe_solvent' (/zhome/89/0/38697/xTESTS/2022-08-01/McXtrace_CPU_MPICC_KISS_5e7/Pump_probe_solvent/Pump_probe_solvent.instr): running on 10 nodes (master is 'n-62-29-18', 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 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: Opening input file '/zhome/89/0/38697/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe_bpy_GS_DFT.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: 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 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 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 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 solvent: Computing F2(q) for two states: 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 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 '/zhome/89/0/38697/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset) Opening input file '/zhome/89/0/38697/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/H2O_hot.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: 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 Opening input file '/zhome/89/0/38697/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/noabs.txt' (Table_Read_Offset) [n-62-29-18:17280] 9 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [n-62-29-18:17280] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [n-62-29-18:17280] 9 more processes have sent help message help-mpi-btl-openib.txt / error in device init Trace ETA 13 [s] % 80 Trace ETA 13 [s] % 80 Trace ETA 14 [s] % 75 Trace ETA 13 [s] % 79 Trace ETA 14 [s] % 73 Trace ETA 14 [s] % 74 Trace ETA 13 [s] % 80 Trace ETA 14 [s] % 74 Trace ETA 13 [s] % 80 Trace ETA 14 [s] % 74 80 80 80 80 80 80 90 90 90 90 90 90 90 90 90 90 *** 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=0.00664723 psd4pi_ERR=6.05651e-06 psd4pi_N=4.50009e+07 "4pi.dat" Detector: bananapsd_I=2.942e-05 bananapsd_ERR=6.39444e-07 bananapsd_N=31753 "bananapsd.th" Detector: det_ccd_rad1_I=0.00316567 det_ccd_rad1_ERR=4.28837e-06 det_ccd_rad1_N=1.84507e+07 "det_ccd_angle.A" Detector: det_ccd_rad_I=0.00664723 det_ccd_rad_ERR=6.05651e-06 det_ccd_rad_N=4.50009e+07 "det_ccd_rad.dat" Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Detector: det_ccd_I=0.00664723 det_ccd_ERR=6.05651e-06 det_ccd_N=4.50009e+07 "det_ccd.dat" Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] Finally [Pump_probe_solvent: 1]. Time: 14 [s] INFO: Placing instr file copy /zhome/89/0/38697/xTESTS/2022-08-01/McXtrace_CPU_MPICC_KISS_5e7/Pump_probe_solvent/Pump_probe_solvent.instr in dataset 1