loading system configuration loading override configuration from /users/willend/McCode/tools/Python/mctest/../mccodelib/mcstas-test/McStas_DUAL_A100_DMSC/mccode_config.json INFO: Using directory: "1" INFO: Using existing c-file: ./templateTOF.c INFO: Using existing binary: ./templateTOF.out 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 'templateTOF' (/users/willend/TESTS/2023-03-01/McStas_DUAL_A100_DMSC_5e7/templateTOF/templateTOF.instr): running on 2 nodes (master is 'r6n22.esss.dk', MPI version 3.1). Have found 2 GPU devices on rank 0. Will use device 0. Have found 2 GPU devices on rank 1. Will use device 1. templateTOF: lambda=4.06934 [Angs], k=1.54403 [Angs-1], v=972.155 [m/s], E=4.94 [meV]. Time=[0.000964352 0.0012858 0.0019287] templateTOF: sample is Rb_liq_coh.sqw, with hollow cylindrical geometry. templateTOF: container is Nb.laz (outer cylinder) templateTOF: external environment is Al.laz templateTOF: lambda=4.06934 [Angs], k=1.54403 [Angs-1], v=972.155 [m/s], E=4.94 [meV]. Time=[0.000964352 0.0012858 0.0019287] templateTOF: sample is Rb_liq_coh.sqw, with hollow cylindrical geometry. templateTOF: container is Nb.laz (outer cylinder) templateTOF: external environment is Al.laz [templateTOF] Initialize [templateTOF] Initialize Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Nb.laz' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Nb.laz' (Table_Read_Offset) Isotropic_Sqw: Sample_in: is a hollow cylinder: radius=0.005000 thickness=0.000100 height=0.016800 [J Comp Phys 228 (2009) 5251] Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_inc.sqw' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_inc.sqw' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_inc.sqw' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_inc.sqw' (Table_Read_Offset) Isotropic_Sqw: Sample_in: Temperature set to T=350 [K] Isotropic_Sqw: Sample_in: S(q,w) data from Rb_liq_inc.sqw (inc) assumed to be classical (symmetrised in energy). Isotropic_Sqw: Sample_in: Applying exp(hw/2kT) factor with T=350 [K] on Rb_liq_inc.sqw file (classical/symmetric) using 'Frommhold' quantum correction Isotropic_Sqw: Sample_in: Generated Rb_liq_inc.sqw incoherent Sqw q=[0.1:10 Angs-1] w=[0:101.849 meV] |S|=0.985192 size=[101x10185] sigma=0.5 [barns] normalization factor S(q,w)*0.492586 (auto) \int q^2 S(q) dq=676.701 Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_coh.sqw' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_coh.sqw' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_coh.sqw' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rb_liq_coh.sqw' (Table_Read_Offset) Isotropic_Sqw: Sample_in: Temperature set to T=350 [K] Isotropic_Sqw: Sample_in: S(q,w) data from Rb_liq_coh.sqw (coh) assumed to be classical (symmetrised in energy). Isotropic_Sqw: Sample_in: Applying exp(hw/2kT) factor with T=350 [K] on Rb_liq_coh.sqw file (classical/symmetric) using 'Frommhold' quantum correction Isotropic_Sqw: Sample_in: Generated Rb_liq_coh.sqw coherent Sqw q=[0.1:10 Angs-1] w=[0:101.849 meV] |S|=0.887933 size=[101x10185] sigma=6.32 [barns] normalization factor S(q,w)*0.477012 (auto) \int q^2 S(q) dq=698.369 [r6n22.esss.dk:1590393] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found [r6n22.esss.dk:1590393] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Nb.laz' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Nb.laz' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Al.laz' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Al.laz' (Table_Read_Offset) *** TRACE end *** Save [templateTOF] Detector: M_total_I=7.83527e-10 M_total_ERR=4.28483e-12 M_total_N=2.62346e+06 "M_total_1677637124.E_th" Detector: M_single_coh_I=4.50422e-11 M_single_coh_ERR=6.80018e-14 M_single_coh_N=1.91897e+06 "M_single_coh_1677637124.E_th" Detector: M_single_inc_I=4.43683e-12 M_single_inc_ERR=2.11854e-14 M_single_inc_N=190001 "M_single_inc_1677637124.E_th" Detector: M_multi_I=9.77833e-14 M_multi_ERR=5.57996e-16 M_multi_N=426202 "M_multi_1677637124.E_th" Detector: M_env_container_I=7.34718e-10 M_env_container_ERR=4.28425e-12 M_env_container_N=153448 "M_env_container_1677637124.E_th" Finally [templateTOF: 1]. Time: 8 [s] Finally [templateTOF: 1]. Time: 8 [s] Isotropic_Sqw: Container_in: 1 neutron events (out of 145067) that should have scattered were transmitted because scattering conditions WARNING could not be satisfied after 100 tries. Isotropic_Sqw: Sample_in: 656367 neutron events (out of 694423) that should have scattered were transmitted because scattering conditions WARNING could not be satisfied after 100 tries. Isotropic_Sqw: Sample_in: 10 neutron events (out of 38056) reached WARNING unrealistic weight. The S(q,w) norm might be too high. Isotropic_Sqw: Sample_in: Scattering fraction=0.002362 of incoming intensity Absorption fraction =0.120934 Single scattering intensity =1.46023e-12 (coh=6.15257e-13 inc=8.44969e-13) Multiple scattering intensity =8.91381e-15 Isotropic_Sqw: Container_out: 4253 neutron events (out of 152016) that should have scattered were transmitted because scattering conditions WARNING could not be satisfied after 100 tries. Isotropic_Sqw: Environment_out: 8311 neutron events (out of 438083) that should have scattered were transmitted because scattering conditions WARNING could not be satisfied after 100 tries. INFO: Placing instr file copy /users/willend/TESTS/2023-03-01/McStas_DUAL_A100_DMSC_5e7/templateTOF/templateTOF.instr in dataset 1