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 groupfiles live in remd/ with component-agnostic names (mdin.in.remd.groupfile, mdin.in.stageXX.remd.groupfile).

  • The run script run-local-remd.bash tracks completion with standard FINISHED/FAILED sentinels and expects window folders <comp>00/ etc. for restarts.

  • 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.run.report_jobs()) can classify them with stage remd.

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

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