INFO: Using directory: "4" 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 Fluorescence (pure fluorescence) [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/fileC5mlgg cif2hkl -o /tmp/fileC5mlgg --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileC5mlgg' (Table_Read_Offset) Table from file '/tmp/fileC5mlgg' (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/fileVC2Wm1 cif2hkl -o /tmp/fileVC2Wm1 --xtal --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileVC2Wm1' (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/fileKt7mkj cif2hkl -o /tmp/fileKt7mkj --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/fileKt7mkj' (Table_Read_Offset) Table from file '/tmp/fileKt7mkj' (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/filezdxvrQ cif2hkl -o /tmp/filezdxvrQ --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/filezdxvrQ' (Table_Read_Offset) Table from file '/tmp/filezdxvrQ' (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' *** TRACE end *** Save [Test_FluoPowder] Detector: Sph_mon_I=6.38198e-19 Sph_mon_ERR=2.94492e-21 Sph_mon_N=93632 "Sphere.dat" Detector: Sph_mon_pow_I=0 Sph_mon_pow_ERR=0 Sph_mon_pow_N=0 "Sphere_pow.dat" Detector: Sph_mon_flu_I=6.38198e-19 Sph_mon_flu_ERR=2.94492e-21 Sph_mon_flu_N=93632 "Sphere_fluo.dat" Detector: E_mon_I=6.38198e-19 E_mon_ERR=2.94492e-21 E_mon_N=93632 "Energy.E" Detector: E_mon_pow_I=0 E_mon_pow_ERR=0 E_mon_pow_N=0 "Energy_pow.E" Detector: E_mon_flu_I=6.38198e-19 E_mon_flu_ERR=2.94492e-21 E_mon_flu_N=93632 "Energy_flu.E" Detector: det_angle_I=2.07597e-20 det_angle_ERR=7.76999e-22 det_angle_N=1861 "det_angle_1766214319.th" Detector: SDD_I=1.02305e-19 SDD_ERR=8.23606e-22 SDD_N=19808 "sdd.dat" Detector: SDD_I=8.76762e-22 SDD_ERR=6.83736e-23 SDD_N=181 "Escape_sdd.dat" Detector: SDD_I=5.21348e-24 SDD_ERR=5.21348e-24 SDD_N=1 "PileUp_sdd.dat" Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] Finally [Test_FluoPowder: 4]. Time: 6 [s] INFO: Fluo: scattered intensity: fluo=1.8177e-20 Compton=2.59834e-24 Rayleigh=1.29656e-20 INFO: Placing instr file copy Test_FluoPowder.instr in dataset 4 INFO: Placing generated c-code copy Test_FluoPowder.c in dataset 4