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lammps-workflows

Automate LAMMPS simulation workflows with input creation and log review.

22|2|Updated Mar 10, 2026
Search Tags:#workflow automation#log analysis#atomistic simulation#lammps#input creation
One-click install
npx skills add https://github.com/chatmaterials/lammps-workflows --skill lammps-workflows
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: lammps-workflows
Source: https://github.com/chatmaterials/lammps-workflows/tree/main
Command: npx skills add https://github.com/chatmaterials/lammps-workflows --skill lammps-workflows

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires python, and includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

This Skill addresses the complexities of LAMMPS atomistic simulation workflows, providing automated input creation, log review, and recovery recommendations.

Core Features & Use Cases

  • Automated Input Creation: Generates conservative input skeletons for minimize, nvt, npt, and restart workflows.
  • Log Review: Offers quick summaries from log.lammps and recovery recommendations for NaN thermo states and missing files.
  • Use Case: For a user encountering NaN values in their log.lammps, this Skill can provide a recovery plan to correct the input or force-field setup.

Quick Start

Run the lammps-workflows skill to create an NVT input skeleton for a LAMMPS simulation.

Frequently Asked Questions about lammps-workflows

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I automate LAMMPS input script creation for minimize and NVT workflows?▼

You can automate LAMMPS input script creation by using this Skill to generate conservative input skeletons for minimize, NVT, NPT, and restart workflows, requiring Python for script execution and analysis.

Why does my log.lammps file show NaN thermo states and how can I recover?▼

Your log.lammps file shows NaN thermo states due to input or force-field setup errors, and this Skill offers recovery recommendations by reviewing the log and providing a plan to correct the setup.

Can I use Python to review log.lammps files and check for missing simulation files?▼

Yes, you can use Python via this Skill to review log.lammps files, offering quick summaries and recovery recommendations for missing files and NaN thermo states during atomistic simulation workflows.

What is the best way to set up LAMMPS restart files and scheduler scripts?▼

The best way to set up LAMMPS restart files and scheduler scripts is using automated workflow tools that generate restart setups and handle recovery, streamlining the entire atomistic simulation process.

Do I need Python to run automated atomistic simulation workflows?▼

Yes, you need Python to run automated atomistic simulation workflows, as this Skill requires it for executing scripts, analyzing log.lammps files, and generating LAMMPS input setups.

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