LAMMPS (15 Jan 2010)
# 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		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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 (33.5919 33.5919 33.5919)
  1 by 2 by 2 processor grid
create_atoms	1 box
Created 32000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

run		100
Memory usage per processor = 3.77112 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
     100    0.7574531   -5.7585055            0   -4.6223613   0.20726105 
Loop time of 1.12234 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 0.862278 (76.8285)
Neigh time (%) = 0.0890406 (7.93347)
Comm  time (%) = 0.138258 (12.3187)
Outpt time (%) = 0.000519693 (0.0463043)
Other time (%) = 0.0322458 (2.87308)

Nlocal:    8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    9007.5 ave 9050 max 8968 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    300708 ave 305113 max 297203 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 1202833
Ave neighs/atom = 37.5885
Neighbor list builds = 5
Dangerous builds = 0
