kim init {modelname} metal unit_conversion_mode

boundary f f f

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

create_box {numelements} box

read_dump {xyzfile} 0 x y z box no add yes format xyz

group all region box

{set_masses}

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

atom_modify sort 0 0

kim interactions {symbol}

# 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"
variable   x_metal   atom         x/${{_u_distance}}
variable   y_metal   atom         y/${{_u_distance}}
variable   z_metal   atom         z/${{_u_distance}}
variable  fx_metal   atom           fx/${{_u_force}}
variable  fy_metal   atom           fy/${{_u_force}}
variable  fz_metal   atom           fz/${{_u_force}}

dump dumpid all custom 1 {dumpfile} id type v_x_metal v_y_metal v_z_metal &
                                    v_fx_metal v_fy_metal v_fz_metal
dump_modify dumpid sort id format line "%d %d %16.7f %16.7f %16.7f %16.7f %16.7f %16.7f"

thermo_style custom v_pe_metal

# Define minimization (note that etol is actually unitless, but ftol has units of force)
min_style cg
variable dmax equal 0.1*${{_u_distance}}
min_modify dmax ${{dmax}}
variable ftol equal 1e-10*${{_u_force}}
minimize 1e-10 ${{ftol}} 2000 100000