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: ./ILL_D2B.c INFO: Using existing binary: ./ILL_D2B.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 'ILL_D2B' (/users/willend/TESTS/2023-03-01/McStas_DUAL_A100_DMSC_5e7/ILL_D2B/ILL_D2B.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. ILL_D2B: Detailed DIF configuration * Incoming beam: lambda=1 [Angs] EI=81.8 [meV] KI=6.283 [Angs-1] Vi=3956.03 [m/s] * Monochromator: DM=0.5412 [Angs] RV=4.196 [m] curved, take-off 2*THETA_M=135 [deg] * Resolution: Caglioti U=0.0192847 V=0.0333805 W=0.0365723 [deg^2] Optimal ALPHA3=7.39316 [min] Optimal resolution A1/2=5.22775 [min] Normalized Intensity L0=154.003 [min^3] [ILL_D2B] Initialize ILL_D2B: Detailed DIF configuration * Incoming beam: lambda=1 [Angs] EI=81.8 [meV] KI=6.283 [Angs-1] Vi=3956.03 [m/s] * Monochromator: DM=0.5412 [Angs] RV=4.196 [m] curved, take-off 2*THETA_M=135 [deg] * Resolution: Caglioti U=0.0192847 V=0.0333805 W=0.0365723 [deg^2] Optimal ALPHA3=7.39316 [min] Optimal resolution A1/2=5.22775 [min] Normalized Intensity L0=154.003 [min^3] [ILL_D2B] Initialize PowderN: Container_in: Concentric mode - remember to include the 'opposite' copy of this component ! WARNING The equivalent, 'opposite' comp should have concentric=0 Table from file 'V.lau' (block 1) is 3558 x 6 (x=-10:10), constant step. interpolation: linear '# TITLE V1 [Triclinic, Acentric], via https://materialsproject.org/materi ...' PowderN: Container_in: Reading 3558 rows from V.lau PowderN: Container_in: Powder file probably of type Crystallographica/Fullprof (lau) WARNING: but F2 unit is set to barns=1 (barns). Intensity might be 100 times too high. PowderN: Container_in: Read 3558 reflections from file 'V.lau' PowderN: Container_in: Vc=13.3996 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.07999 [barn] reflections=V.lau Table from file 'Na2Ca3Al2F14.laz' (block 1) is 841 x 18 (x=1:20), constant step. interpolation: linear '# TITLE *-Na2Ca3Al2F14-[I213] Courbion, G.;Ferey, G.[1988] Standard NAC cal ...' PowderN: Sample: Reading 841 rows from Na2Ca3Al2F14.laz PowderN: Sample: Read 841 reflections from file 'Na2Ca3Al2F14.laz' PowderN: Sample: Vc=1079.1 [Angs] sigma_abs=11.7856 [barn] sigma_inc=13.6704 [barn] reflections=Na2Ca3Al2F14.laz Collimator_radial: collimador_radial: divergence 5 [min] . Total opening [-165:-5] [deg] Using triangular approximation model with 6336 slits of width 0.436333 [mm] pitch 0.0252525 [deg]. Table from file 'V.lau' (block 1) is 3558 x 6 (x=-10:10), constant step. interpolation: linear '# TITLE V1 [Triclinic, Acentric], via https://materialsproject.org/materi ...' PowderN: Container_out: Reading 3558 rows from V.lau PowderN: Container_out: Powder file probably of type Crystallographica/Fullprof (lau) WARNING: but F2 unit is set to barns=1 (barns). Intensity might be 100 times too high. PowderN: Container_out: Read 3558 reflections from file 'V.lau' PowderN: Container_out: Vc=13.3996 [Angs] sigma_abs=5.08 [barn] sigma_inc=5.07999 [barn] reflections=V.lau Collimator_radial: collimador_radial: divergence 5 [min] . Total opening [-165:-5] [deg] Using triangular approximation model with 6336 slits of width 0.436333 [mm] pitch 0.0252525 [deg]. [r6n22.esss.dk:1570087] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found [r6n22.esss.dk:1570087] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages *** TRACE end *** Save [ILL_D2B] Detector: D2B_Mono_XY_I=2.26377e+09 D2B_Mono_XY_ERR=804354 D2B_Mono_XY_N=9.4041e+06 "D2B_Mono_XY_1677633771.x_y" Detector: D2B_ALPHA1_Div_I=2.26377e+09 D2B_ALPHA1_Div_ERR=804354 D2B_ALPHA1_Div_N=9.4041e+06 "D2B_ALPHA1_Div_1677633771.hd_vd" Detector: D2B_Mono_Lambda_I=2.26377e+09 D2B_Mono_Lambda_ERR=804354 D2B_Mono_Lambda_N=9.4041e+06 "D2B_Mono_Lambda_1677633771.L" Detector: sphere_I=2.26368e+09 sphere_ERR=254349 sphere_N=9.4041e+07 "sphere.dat" Detector: D2B_ALPHA2_Div_I=3.00383e+06 D2B_ALPHA2_Div_ERR=7867.83 D2B_ALPHA2_Div_N=199035 "D2B_ALPHA2_Div_1677633771.hd_vd" Detector: D2B_Sample_Lambda_I=8.97041e+06 D2B_Sample_Lambda_ERR=13603 D2B_Sample_Lambda_N=594385 "D2B_Sample_Lambda_1677633771.L" Detector: D2B_BananaTheta_I=22507.9 D2B_BananaTheta_ERR=106.417 D2B_BananaTheta_N=1.25689e+06 "D2B_BananaTheta_1677633771.A" Detector: D2B_BananaThetaCenter_I=7593.15 D2B_BananaThetaCenter_ERR=63.7179 D2B_BananaThetaCenter_N=431252 "D2B_BananaThetaCenter_1677633771.A" Finally [ILL_D2B: 1]. Time: 3 [s] Detector: D2B_BananaPSD_I=14669.4 D2B_BananaPSD_ERR=106.235 D2B_BananaPSD_N=685125 "D2B_BananaPSD_1677633771.th_y" Finally [ILL_D2B: 1]. Time: 3 [s] INFO: Placing instr file copy /users/willend/TESTS/2023-03-01/McStas_DUAL_A100_DMSC_5e7/ILL_D2B/ILL_D2B.instr in dataset 1