q734738781/lammps-minimization

lammps-minimization

Overview

Use this skill for LAMMPS minimization from an explicit force-field card or prebuilt system.data.

Quick Start

1. Validate the force-field card with lammps_forcefield_validate.
2. Prepare lammps_prepare(recipe="minimize").
3. Submit with remote_submission(task_name="lammps_execute").
4. Run lammps_log_summary and inspect minimization stopping criterion.

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. Keep force-field assumptions explicit

• Do not invent pair_style or pair_coeff.
• Preserve units, atom_style, masses, type mapping, and potential files in the normalized card.

2. Prepare minimization

• Use settings.etol, settings.ftol, settings.maxiter, settings.maxeval, and settings.min_style only as intentional overrides.
• Use frozen atoms only through reviewed LAMMPS fixes in a custom script or curated recipe.

3. Analyze generic evidence

• Use lammps_log_summary for thermo rows, warnings/errors, minimization stopping criterion, final energy, and force evidence.
• Use task-specific scripts for adsorption distances, reconstruction labels, or chemical interpretation.

Method-critical defaults

• The minimization stopping criterion is run health evidence, not a guarantee that the force field is valid.
• Report force-field card path and stage path with the result.

Output Contract

Return:

• normalized force-field card path
• prepared stage path
• submitted receipt/context
• lammps_log_summary path
• minimization stopping criterion and warnings/errors

References

• Local source note: references/lammps_minimization_reference.md
• LAMMPS minimize: https://docs.lammps.org/minimize.html
• LAMMPS min_style: https://docs.lammps.org/min_style.html
• LAMMPS fix setforce: https://docs.lammps.org/fix_setforce.html
• LAMMPS thermo_style: https://docs.lammps.org/thermo_style.html