skel.lmp

  units            metal
  boundary         __BOUNDARY__
  read_data        __LMP_STCT__

  mass * 1.0  # do not matter since we don't run MD

  pair_style       __PAIR_STYLE__
  pair_coeff       * * __POTENTIALS__ __ELEMENT__

  timestep         0.002

  compute pa all pe/atom

  thermo          1
  fix 1 all nve
  thermo_style    custom step tpcpu pe ke vol pxx pyy pzz pxy pxz pyz press temp
  dump            mydump all custom 1 __FORCE_DUMP_PATH__ id type element c_pa x y z fx fy fz
  dump_modify    mydump sort id element __ELEMENT__

  run 0