INFO: Using directory: "2" INFO: Using existing c-file: ./Test_PowderN.c INFO: Using existing binary: ./Test_PowderN.out INFO: === Simulation 'Test_PowderN' (Test_PowderN.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_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/filekFZx52 cif2hkl -o /tmp/filekFZx52 --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/filekFZx52' (Table_Read_Offset) Table from file '/tmp/filekFZx52' (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_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/fileWa83xO cif2hkl -o /tmp/fileWa83xO --xtal --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileWa83xO' (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: FlPow: found material B6La from file LaB6.cif ./Test_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/fileB1CETR cif2hkl -o /tmp/fileB1CETR --mode XRA /home/nexmap/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileB1CETR' (Table_Read_Offset) Table from file '/tmp/fileB1CETR' (block 1) is 545 x 6 (x=1:16), constant step. interpolation: linear '# TITLE La1 B6 [Cubic, Centric (-1 at origin)];# a b ...' PowderN: FlPow: Read 545 reflections from file 'LaB6.cif' FlPow: 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] FlPow: Material B6La M=203.78 [g/mol] density=4.94961 [g/cm3] rho=0.0146272 [at/Angs-3] packing_factor=0.5 WARNING: FluoPowder: FlPow: The target is not defined. Using 4PI for fluorescence. Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-2.24837e-05 l2=-2.5141e-06 x=1.71003e-05 y=5.71517e-05 z=-4.70249e-05 kx=1.86506 ky=-7.2761 kz=0.54497 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=5.85102e-06 l2=6.90531e-05 x=1.29971e-05 y=0.000184701 z=-5.15545e-05 kx=-6.06505 ky=3.25769 kz=2.84886 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-0.000100642 l2=-2.94726e-06 x=1.04382e-05 y=0.000345506 z=-5.1633e-05 kx=3.50684 ky=-1.95605 kz=-6.01631 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-0.000150496 l2=-1.7844e-06 x=-3.40292e-05 y=-0.000226171 z=-3.77739e-05 kx=-0.686473 ky=6.21634 kz=-4.16901 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-0.00050698 l2=-0.000114317 x=-6.58715e-06 y=6.95523e-06 z=-5.06734e-05 kx=-0.02651 ky=7.74484 kz=-0.0717341 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-7.77056e-05 l2=-3.60443e-07 x=9.41164e-06 y=0.000153639 z=-4.93903e-05 kx=5.44362 ky=-0.221835 kz=-4.58438 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=-6.36762e-05 l2=-1.47202e-06 x=9.55629e-06 y=-0.000273516 z=-4.9971e-05 kx=6.20233 ky=1.71527 kz=-3.24608 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=4.4035e-06 l2=0.000115793 x=-2.70817e-05 y=-0.000244521 z=-4.66597e-05 kx=3.29959 ky=-3.40591 kz=6.08669 order=1 Single_crystal: SX: WARNING: photon has unexpectedly left the crystal! l1=3.66684e-06 l2=0.000157025 x=-1.25763e-05 y=2.13939e-05 z=-5.06716e-05 kx=2.43783 ky=-6.17739 kz=4.32124 order=1 *** TRACE end *** Save [Test_PowderN] Detector: Sph_mon_I=4.5476e-13 Sph_mon_ERR=1.83778e-15 Sph_mon_N=900047 "Sphere.dat" Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Detector: det_angle_I=4.07299e-15 det_angle_ERR=2.43601e-16 det_angle_N=2280 "det_angle_1746415946.th" Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Finally [Test_PowderN: 2]. Time: 2 [s] Single_crystal: SX: Warning messages were repeated 25382 times with absorbed photons/illegal tau search. Finally [Test_PowderN: 2]. Time: 2 [s] Single_crystal: SX: Info: you may improve the computation efficiency by using SPLIT 9 COMPONENT SX=Single_crystal(order=1, ...) in the instrument description Test_PowderN.instr. INFO: Placing instr file copy Test_PowderN.instr in dataset 2 INFO: Placing generated c-code copy Test_PowderN.c in dataset 2