INFO: Using directory: "2" INFO: Using existing c-file: ./Test_FluoPowder.c INFO: Using existing binary: ./Test_FluoPowder.out WARNING: Ignoring invalid parameter: "Test_FluoPowder.instr" INFO: === Simulation 'Test_FluoPowder' (Test_FluoPowder.instr): running on 16 nodes (master is 'elearn1.fysik.dtu.dk', MPI version 3.1). [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize Test_FluoPowder: Using Single_crystal (pure diffraction, powder average) [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize [Test_FluoPowder] Initialize ./Test_FluoPowder.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/fileppYiKZ cif2hkl -o /tmp/fileppYiKZ --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileppYiKZ' (Table_Read_Offset) Table from file '/tmp/fileppYiKZ' (block 1) is 545 x 6 (x=1:16), constant step. interpolation: linear '# TITLE La1 B6 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: Pow: Read 545 reflections from file 'LaB6.cif' ./Test_FluoPowder.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/fileaDJ09H cif2hkl -o /tmp/fileaDJ09H --xtal --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileaDJ09H' (Table_Read_Offset) Single_crystal: SX: LaB6.cif structure a=4.1576 b=4.1576 c=4.1576 aa=90 bb=90 cc=90 V0=71.8668 Opening input file '/home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/Si.txt' (Table_Read_Offset) Single_crystal: SX: Read 19308 reflections from file 'LaB6.cif' Single_crystal: SX: Vc=71.8668 [Angs^3] sigma_inc=0 [barn] reflections=LaB6.cif Direct space lattice orientation: a = [0 4.1576 2.5458e-16] b = [0 0 4.1576] c = [4.1576 2.5458e-16 2.5458e-16] Reciprocal space lattice orientation: a* = [-9.25376e-17 1.51125 0] b* = [-9.25376e-17 -9.25376e-17 1.51125] c* = [1.51125 0 0] INFO: FluoPowder: FL_pow: found material B6La from file LaB6.cif ./Test_FluoPowder.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/fileTjumZG cif2hkl -o /tmp/fileTjumZG --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileTjumZG' (Table_Read_Offset) Table from file '/tmp/fileTjumZG' (block 1) is 545 x 6 (x=1:16), constant step. interpolation: linear '# TITLE La1 B6 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: FL_pow: Read 545 reflections from file 'LaB6.cif' FL_pow: Material B6La mass fractions: | 32 %: Z= 5 B 10.8 [g/mol] 2.37 [g/cm3] | 68 %: Z= 57 La 139 [g/mol] 6.15 [g/cm3] FL_pow: Material B6La M=203.78 [g/mol] density=4.94961 [g/cm3] rho=0.0146272 [at/Angs-3] WARNING: FluoPowder: FL_pow: The target is not defined. Using 4PI for fluorescence. Fluorescence: INFO: Fluo: found material B6La from file LaB6.cif Fluo: Material B6La mass fractions: | 32 %: Z= 5 B 10.8 [g/mol] 2.37 [g/cm3] | 68 %: Z= 57 La 139 [g/mol] 6.15 [g/cm3] Fluo: Material B6La M=203.78 [g/mol] density=4.94961 [g/cm3] rho=0.0146272 [at/Angs-3] Fluorescence: Fluo: The target is not defined. Using 4PI. Fluorescence: INFO: FluoG: found material B6La from file LaB6.cif FluoG: Material B6La mass fractions: | 32 %: Z= 5 B 10.8 [g/mol] 2.37 [g/cm3] | 68 %: Z= 57 La 139 [g/mol] 6.15 [g/cm3] FluoG: Material B6La M=203.78 [g/mol] density=4.94961 [g/cm3] rho=0.0146272 [at/Angs-3] Fluorescence: FluoG: The target is not defined. Using 4PI. ./Test_FluoPowder.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/filenFhdaI cif2hkl -o /tmp/filenFhdaI --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/filenFhdaI' (Table_Read_Offset) Table from file '/tmp/filenFhdaI' (block 1) is 545 x 6 (x=1:16), constant step. interpolation: linear '# TITLE La1 B6 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: PowG: Read 545 reflections from file 'LaB6.cif' Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=1.111e-07 l2=1.06536e-06 x=4.35338e-08 y=-2.82049e-07 z=-5.35644e-07 kx=1.13905 ky=2.73497 kz=7.01474 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-6.36425e-07 l2=-3.11251e-07 x=2.54596e-07 y=-5.74602e-08 z=-6.16415e-07 kx=4.62848 ky=-4.94416 kz=-3.48087 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=3.88522e-07 y=2.42903e-07 z=-4.91098e-07 kx=-3.67649 ky=1.56604 kz=-6.4819 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-6.31526e-07 l2=-1.5263e-07 x=1.0671e-07 y=2.66294e-07 z=-5.13897e-07 kx=2.17927 ky=7.10073 kz=-1.67764 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=2.90525e-07 y=-6.59962e-08 z=-5.84052e-07 kx=-6.24144 ky=-4.35837 kz=-0.181717 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=-2.64405e-07 y=4.50942e-07 z=-4.3585e-07 kx=-6.64678 ky=-0.0401265 kz=3.7152 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=-2.65478e-07 y=-5.28315e-07 z=-8.24107e-07 kx=7.54724 ky=-0.40051 kz=-0.92889 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=2.09775e-08 l2=8.82902e-07 x=8.40904e-08 y=-4.35609e-08 z=-8.11673e-07 kx=5.12659 ky=5.56526 kz=-0.795649 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=5.65319e-07 l2=8.45347e-07 x=-3.42339e-07 y=-6.07682e-07 z=-4.91343e-07 kx=-0.725183 ky=7.09337 kz=2.6543 order=1 Trace ETA (16 MPI processes) 2.15 [min] 8 % 10 % 20 % 30 % 40 % 50 % 60 % 70 % 80 % 90 % *** TRACE end *** Save [Test_FluoPowder] Detector: Sph_mon_I=1.8929e-18 Sph_mon_ERR=4.90097e-22 Sph_mon_N=7.69669e+07 "Sphere.dat" Detector: Sph_mon_pow_I=1.8929e-18 Sph_mon_pow_ERR=4.90097e-22 Sph_mon_pow_N=7.69669e+07 "Sphere_pow.dat" Detector: Sph_mon_flu_I=0 Sph_mon_flu_ERR=0 Sph_mon_flu_N=0 "Sphere_fluo.dat" Detector: E_mon_I=1.8929e-18 E_mon_ERR=4.90097e-22 E_mon_N=7.69669e+07 "Energy.E" Detector: E_mon_pow_I=1.8929e-18 E_mon_pow_ERR=4.90097e-22 E_mon_pow_N=7.69669e+07 "Energy_pow.E" Detector: E_mon_flu_I=0 E_mon_flu_ERR=0 E_mon_flu_N=0 "Energy_flu.E" Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Detector: det_angle_I=9.423e-20 det_angle_ERR=1.35164e-22 det_angle_N=1.41014e+06 "det_angle_1747193341.th" Single_crystal: SX: Warning messages were repeated 2878457 times with absorbed photons/illegal tau search. Finally [Test_FluoPowder: 2]. Time: 2.18333 [min] Single_crystal: SX: Info: you may improve the computation efficiency by using SPLIT 13 COMPONENT SX=Single_crystal(order=1, ...) in the instrument description Test_FluoPowder.instr. INFO: Placing instr file copy Test_FluoPowder.instr in dataset 2 INFO: Placing generated c-code copy Test_FluoPowder.c in dataset 2