INFO: Using directory: "2" INFO: Using existing c-file: ./Test_Powders.c INFO: Using existing binary: ./Test_Powders.out INFO: === Simulation 'Test_PowderN' (/home/nexmap/pkwi/TESTS/2024-12-06/ANTLR_mpi_x_16_1e7_Linux_1e7/Test_Powders/Test_Powders.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 ./Test_Powders.c: INFO: Converting Ge.cif into F2(HKL) list /tmp/file8xjgYj cif2hkl -o /tmp/file8xjgYj --mode NUC Ge.cif Opening input file '/tmp/file8xjgYj' (Table_Read_Offset) Table from file '/tmp/file8xjgYj' (block 1) is 328 x 6 (x=1:22), constant step. interpolation: linear '# TITLE Ge8 [Cubic, Centric (-1 not at origin) Gen(-1):-x+1/4,-y+1/4,-z+ ...' PowderN: Pow_PowderN: Reading 328 rows from Ge.cif PowderN: Pow_PowderN: 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_PowderN: Read 328 reflections from file 'Ge.cif' PowderN: Pow_PowderN: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif ./Test_Powders.c: INFO: Converting Ge.cif into F2(HKL) list /tmp/fileJjeZkp cif2hkl -o /tmp/fileJjeZkp --xtal --mode NUC Ge.cif Opening input file '/tmp/fileJjeZkp' (Table_Read_Offset) Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Mode: lengths and angles Single_crystal: Ge.cif structure a=5.65754 b=5.65754 c=5.65754 aa=90 bb=90 cc=90 V0=181.085 Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11462 reflections from file 'Ge.cif' Single_crystal: Pow_Single_crystal: Vc=181.085 [Angs] sigma_abs=17.6 [barn] sigma_inc=1.44001 [barn] reflections=Ge.cif Direct space lattice orientation: a = [0 5.65754 3.46424e-16] b = [0 0 5.65754] c = [5.65754 3.46424e-16 3.46424e-16] Reciprocal space lattice orientation: a* = [-6.80038e-17 1.11059 0] b* = [-6.80038e-17 -6.80038e-17 1.11059] c* = [1.11059 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. *** TRACE end *** Save [Test_PowderN] Detector: Sph_mon_I=3.90896e+08 Sph_mon_ERR=164204 Sph_mon_N=8.98677e+06 "Sphere.dat" Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] Detector: psd_mon_I=827426 psd_mon_ERR=8409.02 psd_mon_N=10920 "PSD.dat" Finally [Test_PowderN: 2]. Time: 1 [s] Finally [Test_PowderN: 2]. Time: 1 [s] INFO: Placing instr file copy Test_Powders.instr in dataset 2 INFO: Placing generated c-code copy Test_Powders.c in dataset 2