loading system configuration loading user configuration from /users/willend/.mcstas/3.x-dev/mccode_config.json 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: ./HZB_NEAT.c INFO: Using existing binary: ./HZB_NEAT.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 'HZB_NEAT' (/users/willend/TESTS/2022-10-01/McStas_DUAL_A100_DMSC_5e7/HZB_NEAT/HZB_NEAT.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. HZB_NEAT: Detailed NEAT/TOF configuration * Incoming beam: lambda=6 [Angs] EI=2.272 [meV] KI=1.047 [Angs-1] Vi=659.339 [m/s] Sample: coh=Rb_liq_coh.sqw inc=Rb_liq_inc.sqw Elastic line time: 21655.2 [us] [HZB_NEAT] Initialize HZB_NEAT: Detailed NEAT/TOF configuration * Incoming beam: lambda=6 [Angs] EI=2.272 [meV] KI=1.047 [Angs-1] Vi=659.339 [m/s] Sample: coh=Rb_liq_coh.sqw inc=Rb_liq_inc.sqw Elastic line time: 21655.2 [us] [HZB_NEAT] Initialize Isotropic_Sqw: Sample: is a box: width=0.050000 height=0.060000 depth=0.002000 Isotropic_Sqw: Sample: Temperature set to T=350 [K] Isotropic_Sqw: Sample: S(q,w) data from Rb_liq_inc.sqw (inc) assumed to be classical (symmetrised in energy). Isotropic_Sqw: Sample: Applying exp(hw/2kT) factor with T=350 [K] on Rb_liq_inc.sqw file (classical/symmetric) using 'Frommhold' quantum correction Isotropic_Sqw: Sample: 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: Temperature set to T=350 [K] Isotropic_Sqw: Sample: S(q,w) data from Rb_liq_coh.sqw (coh) assumed to be classical (symmetrised in energy). Isotropic_Sqw: Sample: Applying exp(hw/2kT) factor with T=350 [K] on Rb_liq_coh.sqw file (classical/symmetric) using 'Frommhold' quantum correction Isotropic_Sqw: Sample: 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:796323] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found [r6n22.esss.dk:796323] 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/../../../contrib/Gas_tables/He3inCF4.table' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../contrib/Gas_tables/He3inCF4.table' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../contrib/Gas_tables/He3inHe.table' (Table_Read_Offset) Opening input file '/users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../contrib/Gas_tables/He3inCF4.table' (Table_Read_Offset) *** TRACE end *** Save [HZB_NEAT] Detector: Guide_PSD_I=7.93103e+07 Guide_PSD_ERR=70681.5 Guide_PSD_N=7.08918e+06 "Guide_PSD_1664582207.y_x" Detector: Guide_Lambda_I=3.96949e+07 Guide_Lambda_ERR=49999.8 Guide_Lambda_N=3.54445e+06 "Guide_Lambda_1664582207.L" Detector: Guide2_PSD_I=5.02515e+06 Guide2_PSD_ERR=4608.13 Guide2_PSD_N=5.90123e+06 "Guide2_PSD_1664582207.x_y" Detector: Guide2_Lambda_I=2.51534e+06 Guide2_Lambda_ERR=3259.96 Guide2_Lambda_N=2.95202e+06 "Guide2_Lambda_1664582207.L" Detector: Guide2_dXY_I=5.02505e+06 Guide2_dXY_ERR=4608.09 Guide2_dXY_N=5.90093e+06 "Guide2_dXY_1664582207.hd_vd" Detector: Guide_time_I=2.19432e+06 Guide_time_ERR=3044.84 Guide_time_N=2.57164e+06 "Guide_time_1664582207.t" Detector: Ideal_Det_I=6220.74 Ideal_Det_ERR=7.57189 Ideal_Det_N=2.13972e+06 "Ideal_Det_1664582212.A_t" Finally [HZB_NEAT: 1]. Time: 10 [s] Detector: Detector_I=2918.39 Detector_ERR=5.18468 Detector_N=990726 "NEAT.psd" Finally [HZB_NEAT: 1]. Time: 10 [s] Isotropic_Sqw: Sample: 887158 neutron events (out of 977012) that should have scattered were transmitted because scattering conditions WARNING could not be satisfied after 100 tries. Isotropic_Sqw: Sample: 4984 neutron events (out of 89854) reached WARNING unrealistic weight. The S(q,w) norm might be too high. Isotropic_Sqw: Sample: Scattering fraction=0.0176938 of incoming intensity Absorption fraction =0.169531 Single scattering intensity =520.85 (coh=303.168 inc=217.681) Multiple scattering intensity =28.2541 INFO: Placing instr file copy /users/willend/TESTS/2022-10-01/McStas_DUAL_A100_DMSC_5e7/HZB_NEAT/HZB_NEAT.instr in dataset 1