# Set the OpenKIM model and units that will be used
kim_init ${modelname} metal
kim_init LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 metal
#=== BEGIN kim-init ==========================================
units metal

This model has 4 mutable parameters. 
No.     |  Parameter name  |  data type  |  extent
-------------------------------------------------
1       | shift            |  "Integer"  | 1
2       | cutoffs          |  "Double"   | 9730
3       | epsilons         |  "Double"   | 9730
4       | sigmas           |  "Double"   | 9730
#=== END kim-init ============================================


# Query for the fcc lattice constant
kim_query lattice_constant get_lattice_constant_cubic crystal=["fcc"] species=["Ar"] units=["angstrom"]
#=== BEGIN kim-query =========================================
variable lattice_constant string 2.915562212467194
#=== END kim-query ===========================================


# 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}
lattice fcc 2.915562212467194
Lattice spacing in x,y,z = 2.91556 2.91556 2.91556
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
Created orthogonal box = (0 0 0) to (2.91556 2.91556 2.91556)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
  create_atoms CPU = 0.000830889 secs
mass 1 39.948

# Specify the KIM interactions
kim_interactions Ar
#=== BEGIN kim_interactions ==================================
pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff * * Ar 
#=== END kim_interactions ====================================


# Compute total potential energy
run 0
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:88)
Last command: run 0