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: ./Samples_Isotropic_Sqw.c
INFO: Using existing binary: ./Samples_Isotropic_Sqw.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_Isotropic_Sqw' (/users/willend/TESTS/2022-11-01/McStas_DUAL_A100_DMSC_5e7/Samples_Isotropic_Sqw/Samples_Isotropic_Sqw.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.
[Samples_Isotropic_Sqw] Initialize
[Samples_Isotropic_Sqw] Initialize
Isotropic_Sqw: Sample: is a cylinder: radius=0.010000 thickness=0.000000 height=0.055000 [J Comp Phys 228 (2009) 5251]
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:4141919] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found
[r6n22.esss.dk:4141919] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
*** TRACE end *** 

Save [Samples_Isotropic_Sqw]
Detector: PSD_I=7.31335e-06 PSD_ERR=1.66653e-09 PSD_N=1.92577e+07 "PSD_1667264933.x_y"
Detector: Out_I=2.19418e-06 Out_ERR=3.59278e-10 Out_N=3.9993e+07 "out.dat"
Detector: M_theta_t_I=1.62571e-07 M_theta_t_ERR=9.8734e-11 M_theta_t_N=2.91992e+06 "M_theta_t_1667264938.t_A"
Detector: M_aw_I=3.22256e-07 M_aw_ERR=1.3901e-10 M_aw_N=5.78636e+06 "M_aw_1667264938.A_E"

Finally [Samples_Isotropic_Sqw: 1]. Time: 7 [s] 

Finally [Samples_Isotropic_Sqw: 1]. Time: 7 [s] 
Isotropic_Sqw: Sample: 326632 neutron events (out of 360732) that should have
               scattered were transmitted because scattering conditions
WARNING        could not be satisfied after 100 tries.
Isotropic_Sqw: Sample: 5407 neutron events (out of 34100) reached
WARNING        unrealistic weight. The S(q,w) norm might be too high.
Isotropic_Sqw: Sample: Scattering fraction=0.110929 of incoming intensity
               Absorption fraction           =0.101433
               Single   scattering intensity =2.4307e-09 (coh=1.24914e-09 inc=1.18156e-09)
               Multiple scattering intensity =7.01116e-10
INFO: Placing instr file copy /users/willend/TESTS/2022-11-01/McStas_DUAL_A100_DMSC_5e7/Samples_Isotropic_Sqw/Samples_Isotropic_Sqw.instr in dataset 1