# The units we assume we'll use. The kim-lammps-preprocessor may swap this line out if
# running against a Simulator Model whose units are not 'metal'
units metal

# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_force equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

boundary f f f

variable boxextent equal 25.0
region box block -${boxextent} ${boxextent} &
                 -${boxextent} ${boxextent} &
                 -${boxextent} ${boxextent}

create_box 1 box

create_atoms 1  single 0.0 0.0 0.0

change_box all x scale ${_u_distance} &
               y scale ${_u_distance} &
               z scale ${_u_distance} &
               remap

# Mass unimportant since we're not doing time integration
mass * 1.0

atom_modify sort 0 0

pair_style kim Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
pair_coeff * * C

# Use nsq neighlist method instead of binning since this is a small system
variable neigh_skin equal 2.0*${_u_distance}
neighbor ${neigh_skin} nsq

# Variables used to rescale the positions and forces so that the quantities in the
# dumpfile are in the original metal units (angstrom and eV/angstrom) even if we're
# running with a Simulator Model that uses different units
variable  pe_metal  equal  "c_thermo_pe/v__u_energy"
thermo_style custom v_pe_metal

run 0

print "Isolated atom energy: ${pe_metal} eV"