#--------------------------- Simulation variables -----------------------------#

  # Simulation control parameters.
  variable          T equal 500

  # Simulation steps (t_eq)
  variable          t_eq equal 100
  variable          output equal 1 #freq to print output
  variable          dumpstep equal 1

#------------------------------------------------------------------------------#


#---------------------------- Atomic setup ------------------------------------#
  units            metal
  boundary         p p p
  # Create atoms.
  box tilt large
  read_data        ./res.dat
  replicate 2 2 2

  # Define interatomic potential.
  pair_style       e3gnn
  # The order of element should be the same as the order of elements in the data file (type)
  # * * {path to deployed serial model} {elements}
  pair_coeff       * * ./deployed_serial.pt Hf O

  timestep         0.002

#----------------------------- Run simulation ---------------------------------#

    # Setup output
    thermo          ${output} 			#because it is realaxation
    thermo_style    custom step tpcpu pe ke vol press temp #record these value (custom setting)
    dump            mydump all custom 1 dump.traj id type x y z fx fy fz
    dump_modify     mydump sort id

    fix f1 all nve
    fix               comfix all momentum 1 linear 1 1 1
    velocity        all create ${T} 1 dist gaussian mom yes

    run 5

#------------------------------------------------------------------------------#
