# 3d Lennard-Jones melt with GPU package acceleration

# enable GPU package from within the input:
package gpu 0
suffix gpu

units           lj
atom_style      atomic

lattice         fcc 0.8442
region          box block 0 10 0 10 0 10
create_box      1 box
create_atoms    1 box
mass            1 1.0

velocity        all create 3.0 87287

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    every 5 delay 10 check yes

thermo_style    custom step pe ke spcpu

fix             1 all nve

# IMD setup.
fix  comm       all imd 5678 unwrap off fscale 20.0 trate 20 nowait on

thermo          500
run             5000000