INFO: Using directory: "18" 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 LaMnO3.cif into F2(HKL) list /tmp/filexyEYUP cif2hkl -o /tmp/filexyEYUP --mode NUC LaMnO3.cif Opening input file '/tmp/filexyEYUP' (Table_Read_Offset) Table from file '/tmp/filexyEYUP' (block 1) is 8394 x 6 (x=0:22), constant step. interpolation: linear '# TITLE La4 Mn4 O4 O8 [Orthorhombic, Centric (-1 at origin)];# a ...' PowderN: Pow_PowderN: Reading 8394 rows from LaMnO3.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 8394 reflections from file 'LaMnO3.cif' PowderN: Pow_PowderN: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif ./Test_Powders.c: INFO: Converting LaMnO3.cif into F2(HKL) list /tmp/fileLhqTxN cif2hkl -o /tmp/fileLhqTxN --xtal --mode NUC LaMnO3.cif Opening input file '/tmp/fileLhqTxN' (Table_Read_Offset) Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Mode: lengths and angles Single_crystal: LaMnO3.cif structure a=5.5367 b=5.7473 c=7.6929 aa=90 bb=90 cc=90 V0=244.796 Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 0 0] NCrystal: McStas sample component(s) are using version 3.9.7 of the NCrystal library. Single_crystal: Pow_Single_crystal: Read 63390 reflections from file 'LaMnO3.cif' Single_crystal: Pow_Single_crystal: Vc=244.796 [Angs] sigma_abs=89.0823 [barn] sigma_inc=6.14016 [barn] reflections=LaMnO3.cif Direct space lattice orientation: a = [0 5.7473 3.51921e-16] b = [0 0 5.5367] c = [7.6929 4.71054e-16 4.71054e-16] Reciprocal space lattice orientation: a* = [-6.69417e-17 1.09324 0] b* = [-6.9488e-17 -6.9488e-17 1.13482] c* = [0.816751 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=3.40563e+08 Sph_mon_ERR=230917 Sph_mon_N=2.33432e+06 "Sphere.dat" Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] Detector: psd_mon_I=196813 psd_mon_ERR=5635.72 psd_mon_N=1272 "PSD.dat" Finally [Test_PowderN: 18]. Time: 0 [s] Finally [Test_PowderN: 18]. Time: 0 [s] INFO: Placing instr file copy Test_Powders.instr in dataset 18 INFO: Placing generated c-code copy Test_Powders.c in dataset 18