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: === Simulation 'Test_PowderN' (/zhome/7c/9/7041/TESTS/2022-01-06/McXtrace-1.6.1_CPU_MPICC_1e7/Test_PowderN/Test_PowderN.instr): running on 12 nodes (master is 'n-62-31-9', MPI version 3.1). [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize 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/7c/9/7041/McXtrace/mcxtrace/1.6.1/tools/Python/mxrun/../mccodelib/../../../data/Fe.txt' (Table_Read_Offset) *** TRACE end *** Save [Test_PowderN] Detector: psd0_I=7.95774e-10 psd0_ERR=2.51646e-13 psd0_N=1e+07 "psd0.dat" Detector: psd4pi_I=7.87491e-15 psd4pi_ERR=3.78977e-17 psd4pi_N=574428 "psd4pi.dat" Detector: detector_I=7.86908e-15 detector_ERR=3.78978e-17 detector_N=210468 "psd1.dat" Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Detector: detector2_I=2.39709e-16 detector2_ERR=7.92939e-18 detector2_N=1023 "psd2.dat" Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] INFO: Placing instr file copy /zhome/7c/9/7041/TESTS/2022-01-06/McXtrace-1.6.1_CPU_MPICC_1e7/Test_PowderN/Test_PowderN.instr in dataset 1 loading system configuration loading override configuration from /zhome/7c/9/7041/McXtrace/mcxtrace/1.5/tools/Python/mctest/../mccodelib/mcxtrace-test/McXtrace-1.6.1_CPU_MPICC/mccode_config.json