LAMMPS (29 Jan 2012)
# 3d Lennard-Jones melt

variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 20*$x
variable	xx equal 20*1
variable	yy equal 20*$y
variable	yy equal 20*1
variable	zz equal 20*$z
variable	zz equal 20*1

units		metal
atom_style	atomic

#newton off

lattice		fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 20 0 ${yy} 0 ${zz}
region		box block 0 20 0 20 0 ${zz}
region		box block 0 20 0 20 0 20
create_box	1 box
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 32000 atoms

pair_style	lj/cut 8.1500
pair_coeff	1 1 0.0031 2.7400
pair_modify     shift yes

#pair_style      kim model_Ne_P_LJ
#pair_coeff      * * Ne

mass		1 20.18
velocity	all create 200.0 232345 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

run 		100
Memory usage per processor = 5.37051 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          200   -741.55469            0    85.684388   -34.939092 
     100    108.37517   -362.56658            0    85.694308    3963.7892 
Loop time of 0.99448 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 0.83553 (84.0168)
Neigh time (%) = 0.0916192 (9.21277)
Comm  time (%) = 0.0420563 (4.22897)
Outpt time (%) = 7.64728e-05 (0.00768972)
Other time (%) = 0.0251982 (2.53381)

Nlocal:    8000 ave 8010 max 7989 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:    9240.25 ave 9249 max 9228 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs:    472273 ave 473390 max 471652 min
Histogram: 2 0 0 1 0 0 0 0 0 1

Total # of neighbors = 1889091
Ave neighs/atom = 59.0341
Neighbor list builds = 5
Dangerous builds = 0