q734738781/lammps-restart

lammps-restart

Overview

Use this skill when a LAMMPS stage must continue from an existing restart file.

Quick Start

1. Inspect the prior result directory and identify the intended restart file.
2. Run lammps_log_summary and md_trajectory_summary on the prior stage.
3. Prepare with lammps_prepare(recipe="restart").
4. Submit with remote_submission(task_name="lammps_execute").
5. Keep old and new receipt/context IDs in the report.

Allowed tools

• lammps_forcefield_validate
• lammps_prepare
• remote_submission
• remote_submission_batch
• get_avail_remote_task
• lammps_log_summary
• md_trajectory_summary
• execute

Workflow

1. Verify restart source

• Prefer an explicit settings.restart_file when multiple restart files exist.
• Keep continuation outputs in a new stage directory.
• Reuse the force-field card deliberately; do not regenerate or alter parameters silently.

2. Prepare continuation

• lammps_prepare(recipe="restart") copies the restart file and writes read_restart.
• Preserve or intentionally change ensemble, timestep, temperature, pressure, thermo/dump/restart strides.

3. Analyze continuation

• Use lammps_log_summary to confirm completion and thermo behavior.
• Use md_trajectory_summary to confirm frame output and new restart files.

Method-critical defaults

• LAMMPS restart files are binary and tied to compatible LAMMPS builds/settings; use read_restart intentionally.
• Do not use a restart stage as a stateless fresh submission.

Output Contract

Return:

• prior result path inspected
• restart file path
• new stage path
• submitted receipt/context
• log and trajectory summary paths
• warnings/errors and restart ambiguity

References

• Local source note: references/lammps_restart_reference.md
• LAMMPS read_restart: https://docs.lammps.org/read_restart.html
• LAMMPS write_restart: https://docs.lammps.org/write_restart.html
• LAMMPS restart how-to: https://docs.lammps.org/Howto_restart.html