REMD submission flow#

When run.remd is enabled, production jobs are submitted per-component rather than per-window. REMD input files are always prepared; the toggle only controls whether they are submitted. Key behaviours:

  • Under fe/<comp>/remd/, runtime groupfiles are generated by run-local-remd.bash (mdin.in.remd.groupfile; a mdin.in.remd.current copy is kept for compatibility). Each window also gets a fresh mdin-remd-current derived from mdin-remd-template. A minimisation groupfile (mini.in.remd.groupfile) is still prepared during setup.

  • run-local-remd.bash computes the exchange count from the remaining total_steps and remd_nstlim, runs a single REMD segment, then exits. It tracks completion with FINISHED/FAILED sentinels and expects window folders <comp>00/ etc. for restarts (eq.rst7 → md-current.rst7/md-previous.rst7).

  • The Slurm submit script for REMD is SLURMM-BATCH-remd sitting in the component folder. Submissions use this script directly and rely on the same sentinels above.

  • Job names are formatted as fep_<system_root>_<comp>_remd so CLI reporting (batter.cli.jobs_cmds.report_jobs()) can classify them with stage remd.

Keep these conventions in mind if modifying the REMD pipeline or backends.