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/2023-12-01/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 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 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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' 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: 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: 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] Trace ETA 1 [s] % 635 Trace ETA 0 [s] % 1335 Trace ETA 2 [s] % 435 Trace ETA 0 [s] % 1135 Trace ETA 31 [s] % 35 Trace ETA 1 [s] % 735 Trace ETA 4 [s] % 235 Trace ETA 2 [s] % 535 Trace ETA 1 [s] % 935 Trace ETA 1 [s] % 1035 Trace ETA 0 [s] % 1235 Trace ETA 0 [s] % 1534 Trace ETA 8 [s] % 135 Trace ETA 1 [s] % 835 Trace ETA 0 [s] % 1435 Trace ETA 3 [s] % 335 840 1440 240 440 1240 1040 340 640 40 740 940 540 1140 1340 140 1540 1450 850 250 450 1250 1050 350 650 50 750 950 550 1150 1350 150 1550 1460 860 260 460 1260 1060 360 660 760 60 960 560 1160 1360 160 1560 PowderN: Pow: WARNING: Did not hit sample from inside (coh). ABSORB. 1470 870 270 470 1270 1070 370 670 770 970 70 570 1170 1370 170 1570 1480 880 280 480 1280 1080 380 680 780 980 80 580 1180 1380 180 1580 1490 890 290 490 1290 1090 390 690 790 990 90 590 1190 1390 190 1590 *** 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: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Detector: det_angle_I=5.67625e-14 det_angle_ERR=1.7152e-16 det_angle_N=283006 "det_angle_1701408814.th" Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] Finally [Test_PowderN: 7]. Time: 30 [s] INFO: Placing instr file copy /home/nexmap/pkwi/xTESTS/2023-12-01/McXtrace_CPU_MPICC_KISS_5e7/Test_PowderN/Test_PowderN.instr in dataset 7