package gpu force 0 0 0.8
variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 10*$x
variable	yy equal 10*$y
variable	zz equal 10*$z

units		lj
atom_style	charge
newton      off
lattice		fcc 0.8442
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region    half block 0 ${xx} 0 ${yy} 0 4.5
create_box	2 box
create_atoms	1 box
group     ga region box 
group     gp region half
group     gn subtract ga gp
set group gp charge 0.9
set group gn charge -0.9
set group gn type 2

mass		1 1.0
mass    2 1.1

velocity	all create 1.44 87287 loop geom

pair_style  cg/cmm/coul/long/gpu 2.5 5.0
pair_coeff	1 1 lj9_6 1.5 1.1
pair_coeff	1 2 lj12_6 1.0 1.0
pair_coeff	2 2 lj12_4 0.5 0.9

kspace_style    pppm 1e-4
neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

timestep 0.001
thermo   100
thermo_style custom step temp evdwl ecoul epair etotal press
run		400