# 3d Lennard-Jones melt
#
# This example requires that the example models provided with
# the kim-api package are installed.  see the `./lib/kim/README` or
# `./lib/kim/Install.py` files for details on how to install these
# example models.
#

variable     x index 1
variable     y index 1
variable     z index 1

variable     xx equal 20*$x
variable     yy equal 20*$y
variable     zz equal 20*$z

kim          init LennardJones_Ar real

lattice      fcc 4.4300
region       box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box   1 box
create_atoms 1 box

kim          interactions Ar

mass         1 39.95
velocity     all create 200.0 232345 loop geom

neighbor     0.3 bin
neigh_modify delay 0 every 1 check yes

fix          1 all nve
#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

run          100