INFO: Using directory: "20" 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 NaCl.cif into F2(HKL) list /tmp/filegq6Lnm cif2hkl -o /tmp/filegq6Lnm --mode NUC NaCl.cif Opening input file '/tmp/filegq6Lnm' (Table_Read_Offset) Table from file '/tmp/filegq6Lnm' (block 1) is 353 x 6 (x=1:22), constant step. interpolation: linear '# TITLE Na4 Cl4 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: Pow_PowderN: Reading 353 rows from NaCl.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 353 reflections from file 'NaCl.cif' PowderN: Pow_PowderN: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif ./Test_Powders.c: INFO: Converting NaCl.cif into F2(HKL) list /tmp/filein19jy cif2hkl -o /tmp/filein19jy --xtal --mode NUC NaCl.cif Opening input file '/tmp/filein19jy' (Table_Read_Offset) Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Mode: lengths and angles Single_crystal: NaCl.cif structure a=5.62 b=5.62 c=5.62 aa=90 bb=90 cc=90 V0=177.504 Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: Single_crystal: Pow_Single_crystal: Read 11934 reflections from file 'NaCl.cif' Single_crystal: Pow_Single_crystal: Vc=177.504 [Angs] sigma_abs=136.12 [barn] sigma_inc=27.6783 [barn] reflections=NaCl.cif Direct space lattice orientation: a = [0 5.62 3.44126e-16] b = [0 0 5.62] c = [5.62 3.44126e-16 3.44126e-16] Reciprocal space lattice orientation: a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. a* = [-6.8458e-17 1.118 0] b* = [-6.8458e-17 -6.8458e-17 1.118] c* = [1.118 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=2.36689e+08 Sph_mon_ERR=130058 Sph_mon_N=8.98776e+06 "Sphere.dat" Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Detector: psd_mon_I=338889 psd_mon_ERR=4335.32 psd_mon_N=8634 "PSD.dat" Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] Finally [Test_PowderN: 20]. Time: 1 [s] PowderN: Pow_PowderN: Info: you may highly improve the computation efficiency by using SPLIT 7 COMPONENT Pow_PowderN=PowderN(...) in the instrument description /home/nexmap/pkwi/TESTS/2024-12-06/ANTLR_mpi_x_16_1e7_Linux_1e7/Test_Powders/Test_Powders.instr. INFO: Placing instr file copy Test_Powders.instr in dataset 20 INFO: Placing generated c-code copy Test_Powders.c in dataset 20