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' (/home/nexmap/pkwi/xTESTS/2023-12-20/McXtrace_CPU_MPICC_KISS_5e7/Test_PowderN/Test_PowderN.instr): running on 16 nodes (master is 'elearn1.fysik.dtu.dk', 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 [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize [Test_PowderN] Initialize Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Fe_bcc229_lt13deg.dat' (Table_Read_Offset) PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability PowderN: Pow: WARNING: p_inc=0, adjusting to 0.01, to avoid algorithm instability Table from file 'Fe_bcc229_lt13deg.dat' (block 1) is 36 x 7 (x=2:7), constant step. interpolation: linear '# TITLE *Iron-Fe-[IM3-M] Swanson, H.E.;Tatge, E.[1954] [Iron alpha phase];; ...' PowderN: Pow: Reading 36 rows from Fe_bcc229_lt13deg.dat 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 36 reflections from file 'Fe_bcc229_lt13deg.dat' PowderN: Pow: WARNING: You have requested statistics for incoherent scattering but not set a material datafile ('NULL') nor defined sigma_inc! Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Fe_bcc229_lt13deg.dat' (Table_Read_Offset) Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: Fe_bcc229_lt13deg.dat structure a=2.886 b=2.886 c=2.886 aa=90 bb=90 cc=90 V0=24.0375 Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Si.txt' (Table_Read_Offset) Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Read 36 reflections from file 'Fe_bcc229_lt13deg.dat' Single_crystal: SX: Vc=24.0375 [Angs] sigma_inc=0 [barn] reflections=Fe_bcc229_lt13deg.dat Direct space lattice orientation: a = [0 2.886 1.76717e-16] b = [0 0 2.886] c = [2.886 1.76717e-16 1.76717e-16] Reciprocal space lattice orientation: a* = [-1.33311e-16 2.17713 0] b* = [-1.33311e-16 -1.33311e-16 2.17713] c* = [2.17713 0 0] *** TRACE end *** Save [Test_PowderN] Detector: Sph_mon_I=2.68626e-14 Sph_mon_ERR=4.08067e-17 Sph_mon_N=4.44948e+06 "Sphere.dat" Detector: detector2_I=0 detector2_ERR=0 detector2_N=25 "psd2.dat" Detector: det_angle_I=5.43606e-16 det_angle_ERR=5.80005e-18 det_angle_N=34135 "det_angle_1703050251.th" 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] 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] Finally [Test_PowderN: 1]. Time: 1 [s] Finally [Test_PowderN: 1]. Time: 1 [s] INFO: Placing instr file copy /home/nexmap/pkwi/xTESTS/2023-12-20/McXtrace_CPU_MPICC_KISS_5e7/Test_PowderN/Test_PowderN.instr in dataset 1