INFO: Using directory: "1" INFO: Using existing c-file: ./Test_PowderN.c INFO: Using existing binary: ./Test_PowderN.out INFO: === [Test_PowderN] Initialize ./Test_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/filenWLbGJ cif2hkl -o /tmp/filenWLbGJ --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/filenWLbGJ' (Table_Read_Offset) Table from file '/tmp/filenWLbGJ' (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/fileYksnT8 cif2hkl -o /tmp/fileYksnT8 --xtal --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif INFO: FluoPowder: FlPow: found material B6La from file LaB6.cif Opening input file '/tmp/fileYksnT8' (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] ./Test_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/file8b5G0Q cif2hkl -o /tmp/file8b5G0Q --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif Opening input file '/tmp/file8b5G0Q' (Table_Read_Offset) Table from file '/tmp/file8b5G0Q' (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. NOTE: CPU COMPONENT grammar activated: 1) "FUNNEL" raytrace algorithm enabled. 2) Any SPLIT's are dynamically allocated based on available buffer size. Save [Test_PowderN] Detector: Sph_mon_I=1.26588e-11 Sph_mon_ERR=3.23901e-14 Sph_mon_N=898981 "Sphere.dat" Detector: det_angle_I=1.31437e-13 det_angle_ERR=3.80469e-15 det_angle_N=2834 "det_angle_1747233920.th" Finally [Test_PowderN: 1]. Time: 3 [s] INFO: Placing instr file copy Test_PowderN.instr in dataset 1 INFO: Placing generated c-code copy Test_PowderN.c in dataset 1