md_summary.yml

command: janus md
inputs:
  calc:
    arch: mace_mp
    calc_kwargs:
      model: small
    device: cuda
    read_kwargs: {}
  ensemble: nve
  ensemble_kwargs: {}
  equil_steps: 0
  file_prefix: null
  log: md.log
  minimize: false
  minimize_every: -1
  minimize_kwargs: {}
  post_process_kwargs: {}
  remove_rot: false
  rescale_every: 10
  rescale_velocities: false
  restart: false
  restart_every: 1000
  restart_stem: null
  restarts_to_keep: 4
  rotate_restart: true
  seed: 2024
  stats_every: 100
  stats_file: null
  steps: 100000
  struct:
    formula: C240H2O
    n_atoms: 243
    struct_name: concat
    struct_path: concat.xyz
  struct_name: concat
  temp: 10.0
  temp_end: null
  temp_start: null
  temp_step: null
  temp_time: null
  timestep: 1.0
  traj_append: false
  traj_every: 100
  traj_file: null
  traj_start: 0
start_time: 06/08/2024, 17:10:49
end_time: 07/08/2024, 16:50:07