INFO: Using directory: "1" INFO: Using existing c-file: ./Test_PowderN.c INFO: Using existing binary: ./Test_PowderN.out WARNING: Ignoring invalid parameter: "Test_PowderN.instr" INFO: === INFO: Using system default number of mpirun -np processes -------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: n-62-29-18 Local adapter: mlx4_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: n-62-29-18 Local device: mlx4_0 -------------------------------------------------------------------------- Simulation 'Test_PowderN' (/zhome/89/0/38697/xTESTS/2022-02-01/McXtrace_CPU_MPICC_KISS_5e7/Test_PowderN/Test_PowderN.instr): running on 10 nodes (master is 'n-62-29-18', MPI version 3.1). [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability [Test_PowderN] Initialize WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability Opening input file '/zhome/89/0/38697/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe_bcc229_lt13deg.dat' (Table_Read_Offset) Table from file 'Fe_bcc229_lt13deg.dat' (block 1) is 36 x 7 (x=2:7), constant step. interpolation: linear PowderN: sample: Reading 36 rows from Fe_bcc229_lt13deg.dat PowderN: sample: 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: sample: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' PowderN: sample: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('Fe.txt') nor defined sigma_inc! Opening input file '/zhome/89/0/38697/McXtrace/mcxtrace/3.x-dev/tools/Python/mxrun/../mccodelib/../../../data/Fe.txt' (Table_Read_Offset) [Test_PowderN] Initialize [Test_PowderN] Initialize WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability [Test_PowderN] Initialize [Test_PowderN] Initialize WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability [Test_PowderN] Initialize WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability [Test_PowderN] Initialize WARNING(sample): p_interact=0, adjusting to 0.01, to avoid algorithm instability WARNING(sample): p_inc=0, adjusting to 0.01, to avoid algorithm instability *** TRACE end *** Save [Test_PowderN] Detector: psd0_I=7.95775e-10 psd0_ERR=1.1254e-13 psd0_N=5e+07 "psd0.dat" Detector: psd4pi_I=7.88852e-15 psd4pi_ERR=4.25741e-17 psd4pi_N=833857 "psd4pi.dat" Detector: detector_I=7.88266e-15 detector_ERR=4.25741e-17 detector_N=223427 "psd1.dat" Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Detector: detector2_I=2.47069e-16 detector2_ERR=9.05983e-18 detector2_N=976 "psd2.dat" Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] Finally [Test_PowderN: 1]. Time: 3 [s] [n-62-29-18:14773] 9 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [n-62-29-18:14773] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [n-62-29-18:14773] 9 more processes have sent help message help-mpi-btl-openib.txt / error in device init INFO: Placing instr file copy /zhome/89/0/38697/xTESTS/2022-02-01/McXtrace_CPU_MPICC_KISS_5e7/Test_PowderN/Test_PowderN.instr in dataset 1 loading system configuration loading override configuration from /zhome/89/0/38697/mxtest/mctest/../mccodelib/mcxtrace-test/McXtrace_CPU_MPICC_KISS/mccode_config.json