# 3d Lennard-Jones melt
#
# This example requires that the KIM Portable Model (PM)
# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
# is installed.  This can be done with the command
#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
# If this command does not work, you may need to setup your PATH to find the utility.
# If you installed the kim-api using the LAMMPS CMake build, you can do the following
# (where the current working directory is assumed to be the LAMMPS build directory)
#   source ./kim_build-prefix/bin/kim-api-activate
# If you installed the kim-api using the LAMMPS Make build, you can do the following
# (where the current working directory is assumed to be the LAMMPS src directory)
#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
# (where you should relplace X.Y.Z with the appropriate kim-api version number).
#
# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
#

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 SW_StillingerWeber_1985_Si__MO_405512056662_005 real
kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]

lattice      fcc ${a0}
region       box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box   1 box
create_atoms 1 box

kim          interactions Si

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