# Set up logging
log output/lammps.log

# Set the OpenKIM model and units that will be used
kim init ${modelname} metal

# Query for the fcc lattice constant
kim query lattice_constant get_lattice_constant_cubic crystal=["fcc"] species=["Ar"] units=["angstrom"]

# Periodic boundary conditions along all three dimensions
boundary p p p

# Create an FCC lattice with the lattice spacing
# using a single conventional (orthogonal) unit cell
lattice fcc ${lattice_constant}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 39.948

# Specify the KIM interactions
kim interactions Ar

# Compute total potential energy
run 0

# Compute cohesive energy (and make positive to conform to sign convention in
# property definition 'cohesive-potential-energy-cubic-crystal')
variable natoms       equal "count(all)"
variable ecohesive    equal "-pe/v_natoms"

# Create a property instance
kim property create 1 cohesive-potential-energy-cubic-crystal

# Set all the key-value pairs for this property instance
kim property modify 1 key short-name source-value 1 fcc                          &
                      key species source-value 1 Ar                              &
                      key a source-value ${lattice_constant}                     &
                            source-unit angstrom                                 &
                      key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0  &
                                                 source-value 2 1:3 0.0 0.5 0.5  &
                                                 source-value 3 1:3 0.5 0.0 0.5  &
                                                 source-value 4 1:3 0.5 0.5 0.0  &
                      key space-group source-value Fm-3m                         &
                      key cohesive-potential-energy source-value ${ecohesive}    &
                                                    source-unit eV

# Dump the results in a file
kim property dump "output/results.edn"

# Print cohesive energy and equilibrium lattice constant
print "Cohesive energy = ${ecohesive} eV/atom"