LAMMPS (29 Jun 2012)
# bulk CdTe via BOP

units		metal
atom_style	atomic

lattice		custom 6.82884 		basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 		basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 		basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 		basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
region		box block 0 20 0 20 0 10
create_box	2 box
Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
  2 by 2 by 1 MPI processor grid
create_atoms	1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
Created 32000 atoms

pair_style	bop 4.9
pair_coeff	* * CdTe.bop Cd Te
mass		1 112.4
mass		2 127.6

communicate	single cutoff 14.7

velocity	all create 1000.0 376847 loop geom

neighbor	0.1 bin
neigh_modify    delay 5 every 1

fix		1 all nve

timestep	0.001

run		100
Memory usage per processor = 26.6187 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1000    -69539.48            0   -65403.285    3468.3799 
     100    572.83068    -67772.68            0    -65403.34    1847.9403 
Loop time of 20.6725 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 19.6654 (95.1287)
Neigh time (%) = 0.355175 (1.71811)
Comm  time (%) = 0.625993 (3.02815)
Outpt time (%) = 7.26581e-05 (0.000351473)
Other time (%) = 0.025782 (0.124717)

Nlocal:    8000 ave 8005 max 7996 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Nghost:    15171 ave 15175 max 15166 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  35272.5 ave 35327 max 35221 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 141090
Ave neighs/atom = 4.40906
Neighbor list builds = 14
Dangerous builds = 0
