loading system configuration
loading override configuration from /users/willend/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace_DUAL_A100_DMSC/mccode_config.json
INFO: Using directory: "3"
INFO: Using existing c-file: ./Test_PowderN.c
INFO: Using existing binary: ./Test_PowderN.out
WARNING: Ignoring invalid parameter: "Test_PowderN.instr"
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 'Test_PowderN' (/users/willend/xTESTS/2023-07-01/McXtrace_DUAL_A100_DMSC_5e7/Test_PowderN/Test_PowderN.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.
[Test_PowderN] Initialize
[Test_PowderN] Initialize
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/LaB6_660b_AVID2.hkl' (Table_Read_Offset)
Table from file 'LaB6_660b_AVID2.hkl' (block 1) is 1453 x 6 (x=1:23), constant step. interpolation: linear
  '# TITLE  La1 B6 [Cubic, Centric (-1 at origin)];#        a         b        ...'
PowderN: Pow: Reading 1453 rows from LaB6_660b_AVID2.hkl
PowderN: Pow: 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: Pow: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl'
PowderN: Pow: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc!
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/LaB6_660b_AVID2.hkl' (Table_Read_Offset)
Single_crystal: LaB6_660b_AVID2.hkl structure a=4.1569 b=4.1569 c=4.1569 aa=90 bb=90 cc=90 V0=71.8305
Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl'
Single_crystal: LaB6_660b_AVID2.hkl structure a=4.1569 b=4.1569 c=4.1569 aa=90 bb=90 cc=90 V0=71.8305
Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl'
Opening input file '/users/willend/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Si.txt' (Table_Read_Offset)
Single_crystal: SX: Vc=71.8305 [Angs] sigma_inc=0 [barn] reflections=LaB6_660b_AVID2.hkl
Direct space lattice orientation:
  a = [0 4.1569 2.54537e-16]
  b = [0 0 4.1569]
  c = [4.1569 2.54537e-16 0]
Reciprocal space lattice orientation:
  a* = [-9.25531e-17 1.51151 0]
  b* = [5.66725e-33 -9.25531e-17 1.51151]
  c* = [1.51151 0 0]
[r6n22.esss.dk:1304686] 1 more process has sent help message help-mpi-btl-openib.txt / no device params found
[r6n22.esss.dk:1304686] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
*** TRACE end *** 

Save [Test_PowderN]
Detector: Sph_mon_I=6.53639e-13 Sph_mon_ERR=1.00055e-15 Sph_mon_N=4.4969e+06 "Sphere.dat"
Detector: detector2_I=0 detector2_ERR=0 detector2_N=890 "psd2.dat"
Detector: det_angle_I=5.63982e-14 det_angle_ERR=3.05986e-16 det_angle_N=181322 "det_angle_1688187894.th"

Finally [Test_PowderN: 3]. Time: 1 [s] 

Finally [Test_PowderN: 3]. Time: 1 [s] 
INFO: Placing instr file copy /users/willend/xTESTS/2023-07-01/McXtrace_DUAL_A100_DMSC_5e7/Test_PowderN/Test_PowderN.instr in dataset 3