INFO: Using directory: "7" 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 Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6_660b_AVID2.hkl' (Table_Read_Offset) [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 '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 '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/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: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Si.txt' (Table_Read_Offset) Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' 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 2.54537e-16] Reciprocal space lattice orientation: a* = [-9.25531e-17 1.51151 0] b* = [-9.25531e-17 -9.25531e-17 1.51151] c* = [1.51151 0 0] Single_crystal: SX: Read 1453 reflections from file 'LaB6_660b_AVID2.hkl' Trace ETA 1 [s] % 633 Trace ETA 8 [s] % 133 Trace ETA 0 [s] % 1333 Trace ETA 1 [s] % 831 Trace ETA 2 [s] % 533 Trace ETA 4 [s] % 232 Trace ETA 2 [s] % 433 Trace ETA 0 [s] % 1533 Trace ETA 0 [s] % 1233 Trace ETA 1 [s] % 933 Trace ETA 32 [s] % 33 Trace ETA 1 [s] % 1033 Trace ETA 1 [s] % 733 Trace ETA 0 [s] % 1133 Trace ETA 0 [s] % 1433 Trace ETA 3 [s] % 333 1440 440 340 1540 1040 1340 740 1240 540 140 940 640 40 1140 240 840 1450 450 350 1550 1050 1350 750 1250 550 150 950 650 50 1150 250 850 1460 460 360 1560 1060 760 1360 1260 560 160 960 660 60 1160 260 860 PowderN: Pow: WARNING: Did not hit sample from inside (coh). ABSORB. 1470 470 370 1570 1070 770 1370 1270 570 170 970 670 70 1170 270 870 1480 480 380 1580 1080 1380 780 1280 580 180 980 680 80 1180 280 880 1490 490 390 1590 1090 1390 790 1290 590 190 990 690 90 1190 290 890 *** TRACE end *** Save [Test_PowderN] Detector: Sph_mon_I=7.94375e-10 Sph_mon_ERR=3.30195e-14 Sph_mon_N=1e+09 "Sphere.dat" Detector: detector2_I=7.88159e-10 detector2_ERR=3.29846e-14 detector2_N=9.10041e+08 "psd2.dat" Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Detector: det_angle_I=5.67625e-14 det_angle_ERR=1.7152e-16 det_angle_N=283006 "det_angle_1703050296.th" Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [s] Finally [Test_PowderN: 7]. Time: 32 [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 7