# 3d Lennard-Jones melt

units		lj
atom_style	full

lattice		sc 0.8442
region		box block 0 20 0 20 0 20
create_box	2 box
create_atoms	1 box
create_atoms 	2 box
group		cation type 1
group		anion  type 2
mass		* 1.0 
displace_atoms	anion move 0.5 0.5 0.5 units lattice 

velocity	all create 3.0 87287

pair_style 	lj/cut/coul/long/omp 2.5  
pair_coeff 	* * 1.0 1.0 

kspace_style 	pppm 1.0e-4

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no 
set		atom 1 charge 1.0 
set 		atom 2 charge -1.0

fix		1 all nve

thermo		50
run		250