# 3d Lennard-Jones melt - MDI driver script

variable        x index 5
variable        y index 5
variable        z index 5

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 1 check yes

# NVE
fix             1 all nve
# NPT
#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0

thermo_style    custom step temp pe etotal press vol
thermo          1

run             10