# 3d Lennard-Jones + Gaussian

units		lj
atom_style	atomic
boundary        p p p

lattice		fcc 0.1
region		box block 0 5 0 5 0 5
create_box	1 box
create_atoms	1 box
mass		1 1.0

velocity	all create 2.0 87287

pair_style       lj/cut 2.5 
pair_coeff      1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no

fix		1 all nvt temp 2.0 2.0 0.1

timestep        0.003
thermo		1000
dump            1 all xyz 500 dumpfile.xyz

fix             2 all dt/reset 5 NULL 0.001 0.5 emax 2 

thermo_style custom step temp ke etotal press

run 		10000