
boundary        p p p

units		metal
timestep	0.001

lattice         fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region          box block 0 20 0 20 0 20
create_box      1 box
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
  2 by 2 by 4 MPI processor grid
create_atoms    1 box
Created 32000 atoms

pair_style      none
mass            * 58.71
atom_modify     sort 0 0

compute         XRD all xrd  1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo

compute         SAED all saed 0.0251  Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025                  dR_Ewald 0.05 echo manual

fix             1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2]                 mode vector file $A.hist.xrd
fix             1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2]                 mode vector file bulkNi.hist.xrd

fix             2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
fix             2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed


dump            1 all custom 1 $A.dump id x y z
dump            1 all custom 1 bulkNi.dump id x y z
run             0
Memory usage per processor = 9.6642 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0            0            0            0            0 
Loop time of 1.30087e-05 on 16 procs for 0 steps with 32000 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 1.30087e-05 (100)

Nlocal:    2000 ave 2200 max 1800 min
Histogram: 4 0 0 0 0 8 0 0 0 4
Nghost:    370.75 ave 426 max 226 min
Histogram: 4 0 0 0 0 0 0 0 4 8
Neighs:    0 ave 0 max 0 min
Histogram: 16 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

unfix           1
unfix           2
uncompute       XRD
uncompute       SAED

Please see the log.cite file for references relevant to this simulation

