Individual skill

lammps-workflows

Use when the task involves LAMMPS atomistic simulation workflows, including input script creation, minimize, NVT, NPT, and restart setups, force-field and data-file checks, log.lammps review, restart handling, and scheduler scripts.

SKILL.md

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Last checked: Nov 6, 2026

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Repository stars (not skill ratings): 30
Repository last updated: Mar 10, 2026
License: MIT

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agent-skills Repository topic
chatmaterials Repository topic
lammps Repository topic
materials-science Repository topic
molecular-dynamics Repository topic
skills Repository topic
workflows Repository topic
data Derived category

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Browse files

.github/CODEOWNERSasset · 15 bytes
.github/ISSUE_TEMPLATE/bug_report.mddoc · 440 bytes
.github/ISSUE_TEMPLATE/config.ymlasset · 45 bytes
.github/ISSUE_TEMPLATE/feature_request.mddoc · 459 bytes
.github/dependabot.ymlasset · 118 bytes
.github/pull_request_template.mddoc · 230 bytes
.github/workflows/ci.ymlasset · 647 bytes
.gitignoreasset · 34 bytes
LICENSEasset · 1,080 bytes
README.mddoc · 2,011 bytes
SKILL.mdcore · 3,842 bytes
SKILL.mdcore · 3,842 bytes
agents/openai.yamlasset · 230 bytes
fixtures/completed/in.lammpsasset · 180 bytes
fixtures/completed/log.lammpsasset · 122 bytes
fixtures/completed/system.dataasset · 29 bytes
fixtures/nan-thermo/in.lammpsasset · 164 bytes
fixtures/nan-thermo/log.lammpsasset · 99 bytes
fixtures/nan-thermo/system.dataasset · 29 bytes
references/failure-modes.mddoc · 649 bytes
references/force-fields.mddoc · 617 bytes
references/lammps.mddoc · 994 bytes
references/schedulers.mddoc · 369 bytes
scripts/check_lammps_job.pyruns · 2,336 bytes
scripts/export_input_suggestions.pyruns · 2,694 bytes
scripts/export_recovery_plan.pyruns · 1,490 bytes
scripts/export_status_report.pyruns · 2,286 bytes
scripts/make_lammps_inputs.pyruns · 7,828 bytes
scripts/recommend_lammps_recovery.pyruns · 4,172 bytes
scripts/run_regression.pyruns · 5,370 bytes
scripts/summarize_lammps_log.pyruns · 2,460 bytes

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# LAMMPS Workflows

This skill handles practical LAMMPS setup, review, and restart tasks. Use it when the request is about `LAMMPS`, `in.lammps`, `log.lammps`, force-field wiring, data files, or thermostat and barostat workflows.

## When to use

Use this skill when the request mentions or implies:

- `LAMMPS`, `in.lammps`, `log.lammps`, `read_data`, `pair_style`, `pair_coeff`, `thermo`
- minimization, equilibration, `NVT`, `NPT`, restart files, or scheduler scripts
- classical MD or atomistic simulation setup, not plane-wave DFT

## Operating stance