INFO: Using directory: "11" INFO: Using existing c-file: ./Test_Powders.c INFO: Using existing binary: ./Test_Powders.out INFO: === Simulation 'Test_PowderN' (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 Al.cif into F2(HKL) list /tmp/fileXMhU8u cif2hkl -o /tmp/fileXMhU8u --mode NUC Al.cif Opening input file '/tmp/fileXMhU8u' (Table_Read_Offset) Table from file '/tmp/fileXMhU8u' (block 1) is 149 x 6 (x=1:16), constant step. interpolation: linear '# TITLE Al4 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: Pow_PowderN: Reading 149 rows from Al.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 149 reflections from file 'Al.cif' PowderN: Pow_PowderN: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif ./Test_Powders.c: INFO: Converting Al.cif into F2(HKL) list /tmp/fileH36EVx cif2hkl -o /tmp/fileH36EVx --xtal --mode NUC Al.cif Opening input file '/tmp/fileH36EVx' (Table_Read_Offset) Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 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. Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Mode: lengths and angles Single_crystal: Al.cif structure a=4.0339 b=4.0339 c=4.0339 aa=90 bb=90 cc=90 V0=65.641 Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 4476 reflections from file 'Al.cif' Single_crystal: Pow_Single_crystal: Vc=65.641 [Angs] sigma_abs=0.924 [barn] sigma_inc=0.03294 [barn] reflections=Al.cif Direct space lattice orientation: a = [0 4.0339 2.47005e-16] b = [0 0 4.0339] c = [4.0339 2.47005e-16 2.47005e-16] Reciprocal space lattice orientation: a* = [-9.53752e-17 1.5576 0] b* = [-9.53752e-17 -9.53752e-17 1.5576] c* = [1.5576 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=1.20826e+08 Sph_mon_ERR=166356 Sph_mon_N=527848 "Sphere.dat" Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Detector: psd_mon_I=206874 psd_mon_ERR=6897.59 psd_mon_N=900 "PSD.dat" Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] Finally [Test_PowderN: 11]. Time: 1 [s] INFO: Placing instr file copy Test_Powders.instr in dataset 11 INFO: Placing generated c-code copy Test_Powders.c in dataset 11