# 3d Lennard-Jones melt

# newton off is required for GPU package
# set variable g = 1/2 for 1/2 GPUs

newton          off
if "$g == 1" then "package gpu force/neigh 0 0 1"
if "$g == 2" then "package gpu force/neigh 0 1 1"

units		lj
atom_style	atomic

lattice		fcc 0.8442
region		box block 0 $x 0 $y 0 $z
create_box	1 box
create_atoms	1 box
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		$t