Restart files

At normal completion, REMD writes remd_restart.meta and remd_replica_<index>_restart.xyz for every replica. PRD writes prd_restart.meta, prd_replica_<index>_restart.xyz, and prd_basin_restart.xyz. Keep the complete set: it stores atomic states, method state, and random-number-generator states.

Example

To continue REMD, keep the original input parameters and replace the multi_replica line with:

multi_replica remd replicas 8 exchange 1000 temp 300 450 resume remd

For PRD, add resume prd to its original multi_replica line. run specifies additional steps. A prefix can include a directory, such as resume ../previous/remd. New output uses the usual filenames in the current working directory.

Caveats

  • Restart files with an incompatible format are rejected.

  • run.in, model.xyz, and the potential file are still required. Preserve atom count, species, masses, box, potential content, replica count, time step, thermostat, and method parameters.

  • REMD resume cannot request positive equilibrate.

  • Restarts are written at normal completion, not periodically. Appended diagnostics and trajectories should correspond to the saved checkpoint.