INFO: Using directory: "3"
INFO: Using existing c-file: ./Test_PowderN.c
INFO: Using existing binary: ./Test_PowderN.out
INFO: ===
Simulation 'Test_PowderN' (Test_PowderN.instr): running on 20 nodes (master is 'hypatia.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] Initialize
[Test_PowderN] Initialize
[Test_PowderN] Initialize
[Test_PowderN] Initialize
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
./Test_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/filexj73yr
cif2hkl -o /tmp/filexj73yr --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif
 
Opening input file '/tmp/filexj73yr' (Table_Read_Offset)
 
 
 
Table from file '/tmp/filexj73yr' (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/file9OpieW
cif2hkl -o /tmp/file9OpieW --xtal --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif
Opening input file '/tmp/file9OpieW' (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: FlPow: found material B6La from file LaB6.cif
 
 
 
 
 
 
 
 
 
 
 
 
 
 
./Test_PowderN.c: INFO: Converting LaB6.cif into F2(HKL) list /tmp/fileUbmemR
cif2hkl -o /tmp/fileUbmemR --mode XRA /u/data/pkwi/McXtrace/mcxtrace/3.x-dev/data/LaB6.cif
Opening input file '/tmp/fileUbmemR' (Table_Read_Offset)
 
 
 
 
Table from file '/tmp/fileUbmemR' (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.
 
 
*** TRACE end *** 

Save [Test_PowderN]
Detector: Sph_mon_I=1.9843e-11 Sph_mon_ERR=2.53385e-14 Sph_mon_N=800163 "Sphere.dat"

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 
Detector: det_angle_I=2.03725e-13 det_angle_ERR=2.80724e-15 det_angle_N=7012 "det_angle_1766214399.th"

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 

Finally [Test_PowderN: 3]. Time: 2 [s] 
INFO: FlPow: scattered intensity: fluo=1.04073e-13 Compton=1.66647e-17 Rayleigh=7.45678e-14 Diffraction=1.27143e-12
INFO: Placing instr file copy Test_PowderN.instr in dataset 3
INFO: Placing generated c-code copy Test_PowderN.c in dataset 3