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 20 nodes (master is 'hypatia.fysik.dtu.dk', MPI version 3.1). 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] 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/fileLzGAw8 cif2hkl -o /tmp/fileLzGAw8 --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileLzGAw8' (Table_Read_Offset) Table from file '/tmp/fileLzGAw8' (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/file9Sx96g cif2hkl -o /tmp/file9Sx96g --xtal --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/file9Sx96g' (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 '/u/data/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/filewaseSC cif2hkl -o /tmp/filewaseSC --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/filewaseSC' (Table_Read_Offset) Table from file '/tmp/filewaseSC' (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/filel7Hljj cif2hkl -o /tmp/filel7Hljj --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/filel7Hljj' (Table_Read_Offset) Table from file '/tmp/filel7Hljj' (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=6.2229e-09 l2=9.30993e-07 x=2.84698e-07 y=-2.53092e-08 z=-4.68215e-07 kx=1.97244 ky=-6.9113 kz=2.51544 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=5.21494e-07 y=-3.34762e-07 z=-8.8604e-07 kx=-2.23298 ky=-6.74665 kz=-2.73505 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=9.37132e-07 y=2.12067e-07 z=-6.10459e-07 kx=-3.56504 ky=5.9623 kz=3.11858 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=6.2229e-09 l2=9.30993e-07 x=5.09933e-07 y=-5.18619e-07 z=-7.22836e-07 kx=-3.71416 ky=-3.71153 kz=5.51485 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 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=2.01853e-07 l2=6.06138e-07 x=-1.82431e-07 y=-5.75437e-07 z=8.91192e-08 kx=5.04062 ky=2.99239 kz=-4.85025 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-9.04741e-07 l2=-1.65423e-07 x=2.13818e-08 y=2.38489e-07 z=-5.8509e-07 kx=2.13492 ky=5.70989 kz=-4.55263 order=1 Trace ETA (20 MPI processes) 1.66667 [min] 11 % 20 % 30 % 40 % 50 % 60 % 70 % 80 % 90 % *** TRACE end *** Save [Test_FluoPowder] Detector: Sph_mon_I=1.89322e-18 Sph_mon_ERR=4.9006e-22 Sph_mon_N=7.69724e+07 "Sphere.dat" Detector: Sph_mon_pow_I=1.89322e-18 Sph_mon_pow_ERR=4.9006e-22 Sph_mon_pow_N=7.69724e+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=1.89322e-18 E_mon_ERR=4.9006e-22 E_mon_N=7.69724e+07 "Energy.E" Detector: E_mon_pow_I=1.89322e-18 E_mon_pow_ERR=4.9006e-22 E_mon_pow_N=7.69724e+07 "Energy_pow.E" Detector: E_mon_flu_I=0 E_mon_flu_ERR=0 E_mon_flu_N=0 "Energy_flu.E" Detector: det_angle_I=9.44088e-20 det_angle_ERR=1.3536e-22 det_angle_N=1.4103e+06 "det_angle_1766214206.th" Detector: SDD_I=1.56489e-18 SDD_ERR=4.70361e-22 SDD_N=3.70198e+07 "sdd.dat" Detector: SDD_I=1.56127e-20 SDD_ERR=4.67525e-23 SDD_N=371141 "Escape_sdd.dat" Detector: SDD_I=1.47731e-22 SDD_ERR=4.34666e-24 SDD_N=3642 "PileUp_sdd.dat" Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [min] Finally [Test_FluoPowder: 2]. Time: 1.66667 [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. Single_crystal: SX: Warning messages were repeated 2303497 times with absorbed photons/illegal tau search. INFO: Placing instr file copy Test_FluoPowder.instr in dataset 2 INFO: Placing generated c-code copy Test_FluoPowder.c in dataset 2