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: "4" INFO: Using existing c-file: ./Samples_Incoherent.c INFO: Using existing binary: ./Samples_Incoherent.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 'Samples_Incoherent' (/users/willend/TESTS/2022-11-01/McStas_DUAL_A100_DMSC_5e7/Samples_Incoherent/Samples_Incoherent.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. ********************************************************************** **** This is ISIS_moderator.comp version 2.0 (25/8/05) **** **** Please check to see if your files are up-to-date **** **** http://www.isis.rl.ac.uk/Computing/Software/MC/index.htm **** ********************************************************************** Face == hydrogen ********************************************************************** **** This is ISIS_moderator.comp version 2.0 (25/8/05) **** **** Please check to see if your files are up-to-date **** **** http://www.isis.rl.ac.uk/Computing/Software/MC/index.htm **** ********************************************************************** Face == hydrogen Opening -- /users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../contrib/ISIS_tables/TS2.hydrogen Energy == 1.66937 327.196 Energy == 1.66937 327.196 Opening -- /users/willend/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../contrib/ISIS_tables/TS2.hydrogen nEnergy == 84 nEnergy == 84 [Samples_Incoherent] Initialize Single_crystal: INC structure a=[3.0282,0,0] b=[0,3.0282,0] c=[0,0,1.5141] V0=13.8843 Single_crystal: SX: Using incoherent elastic scattering only sigma=5.08. Single_crystal: SX: Vc=13.8843 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] reflections=NULL Viewport == 0.005 0.005 Moderator size == (0.12 * 0.115) m^2 Dist == 8.299 (metres) Viewport Solid angle == 0.000200361 str Solid angle used == 5.00903e-05 str Viewport == 0.005 0.005 Moderator size == (0.12 * 0.115) m^2 Dist == 8.299 (metres) Viewport Solid angle == 0.000200361 str Solid angle used == 5.00903e-05 str [Samples_Incoherent] Initialize Incoherent: Vsample: The target is not defined. Using direct beam (Z-axis). Incoherent: Vsample: Vc=13.827 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] PowderN: PowN: Vc=13.827 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] reflections=NULL Single_crystal: INC structure a=[3.0282,0,0] b=[0,3.0282,0] c=[0,0,1.5141] V0=13.8843 Single_crystal: SX: Using incoherent elastic scattering only sigma=5.08. Single_crystal: SX: Vc=13.8843 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] reflections=NULL Isotropic_Sqw: Sqw: is a box: width=0.005000 height=0.005000 depth=0.005000 Isotropic_Sqw: Sqw: Using Isotropic elastic incoherent scattering (sigma=5.08 [barns]) Incoherent: IncS: The target is not defined. Using direct beam (Z-axis). Incoherent: IncS: Vc=13.827 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] Loading geometry file (OFF/PLY): cube.off Single_crystal: INC structure a=[3.0282,0,0] b=[0,3.0282,0] c=[0,0,1.5141] V0=13.8843 Single_crystal: SXg: Using incoherent elastic scattering only sigma=5.08. Number of vertices: 8 Number of polygons: 6 Bounding box dimensions for geometry cube.off: Length=0.005000 (0.500%) Width= 0.005000 (0.500%) Depth= 0.005000 (0.500%) PowderN: PowNg: Vc=13.827 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] reflections=NULL Single_crystal: INC structure a=[3.0282,0,0] b=[0,3.0282,0] c=[0,0,1.5141] V0=13.8843 Single_crystal: SXg: Using incoherent elastic scattering only sigma=5.08. Loading geometry file (OFF/PLY): cube.off Single_crystal: SXg: Vc=13.8843 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] reflections=NULL Number of vertices: 8 Number of polygons: 6 Bounding box dimensions for geometry cube.off: Length=0.005000 (0.500%) Width= 0.005000 (0.500%) Depth= 0.005000 (0.500%) Single_crystal: SXg: Vc=13.8843 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] reflections=NULL Loading geometry file (OFF/PLY): cube.off Number of vertices: 8 Number of polygons: 6 Bounding box dimensions for geometry cube.off: Length=0.005000 (0.500%) Width= 0.005000 (0.500%) Depth= 0.005000 (0.500%) Isotropic_Sqw: Sqwg: is a volume defined from file cube.off Isotropic_Sqw: Sqwg: Using Isotropic elastic incoherent scattering (sigma=5.08 [barns]) Loading geometry file (OFF/PLY): cube.off Number of vertices: 8 Number of polygons: 6 Bounding box dimensions for geometry cube.off: Length=0.005000 (0.500%) Width= 0.005000 (0.500%) Depth= 0.005000 (0.500%) Incoherent: IncSg: The target is not defined. Using direct beam (Z-axis). Incoherent: IncSg: Vc=13.827 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.08 [barn] Isotropic_Sqw: SqwV: is a box: width=0.005000 height=0.005000 depth=0.005000 Isotropic_sqw: SqwV: Powder file probably of type Crystallographica/Fullprof (lau) WARNING: but F2 unit is set to powder_barns=1 (barns). Intensity might be 100 times too high. Isotropic_sqw: Converting 3558 powder lines from V.lau into S(q,w) data Isotropic_sqw: q range [0:25.0197], creating 423 elements vector Isotropic_Sqw: SqwV: Generated V.lau coherent Sqw q=[0:24.9605 Angs-1] w=[0:0 meV] |S|=0.869429 size=[423x1] sigma=0.01834 [barns] Mainly elastic scattering. Isotropic_Sqw: SqwV: Using Isotropic elastic incoherent scattering (sigma=5.07999 [barns]) Isotropic_Sqw: SqwV: Sample temperature not defined (T=0). Warning Disabling detailed balance. Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 Totals:: 0.000712473 84 181 [r6n22.esss.dk:4141274] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found [r6n22.esss.dk:4141274] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages *** TRACE end *** Save [Samples_Incoherent] Detector: Dirbeam_I=0 Dirbeam_ERR=0 Dirbeam_N=0 "beamstopPSD.dat" Detector: Tof_Sphere_4pi_I=1.32473e+06 Tof_Sphere_4pi_ERR=332.453 Tof_Sphere_4pi_N=1.95717e+07 "tof.L_t" Detector: PSD_Sphere_4pi_I=1.32473e+06 PSD_Sphere_4pi_ERR=332.453 PSD_Sphere_4pi_N=1.95718e+07 "PSD.dat" Finally [Samples_Incoherent: 4]. Time: 11 [s] Detector: Sphere_4pi_I=1.95718e+07 Sphere_4pi_ERR=4424 Sphere_4pi_N=1.95718e+07 "Events.dat" Finally [Samples_Incoherent: 4]. Time: 11 [s] Isotropic_Sqw: Sqw: Scattering fraction=0.154878 of incoming intensity Absorption fraction =0.632772 Single scattering intensity =65488.1 (coh=0 inc=65488.1) Multiple scattering intensity =24043 INFO: Placing instr file copy /users/willend/TESTS/2022-11-01/McStas_DUAL_A100_DMSC_5e7/Samples_Incoherent/Samples_Incoherent.instr in dataset 4