Create, validate, and repair LAMMPS input decks with correct command ordering.
npx skills add https://github.com/SciMate-AI/scicli --skill hpc-lammps
Please help me install this Agent Skill. Skill: hpc-lammps Source: https://github.com/SciMate-AI/scicli/tree/main/internal/skills/bundled/hpc-skills/skills/hpc-lammps Command: npx skills add https://github.com/SciMate-AI/scicli --skill hpc-lammps
Generate, review, debug, and recover LAMMPS input scripts to streamline setup, reduce errors, and accelerate MD experiment workflows.
Provide a ready-to-run LAMMPS input deck for a simple LJ fluid with correct command order and restart-friendly structure.
High-intent search queries and answers about installing and using this skill.
Fix LAMMPS input deck errors by validating command ordering, ensuring consistent atom_style and read_data mappings, and correcting pair_style and neighbor settings. This Skill automates deck validation and repair to resolve runtime issues and enforce mandatory command structures.
Correct LAMMPS command ordering requires following strict sequencing for data handling, force-field mapping, and ensemble selection. This Skill provides template guidance and enforces mandatory command-order rules to generate valid, restart-friendly input decks for molecular dynamics simulations.
Set up a LAMMPS LJ fluid simulation by generating a ready-to-run input deck with correct command order and restart-friendly structure. This Skill provides reference material for thermo output design, ensuring consistent unit and system mappings with proper logging.
Validate existing LAMMPS input decks for HPC cluster execution by checking neighbor settings, thermo outputs, and ensemble selection. This Skill supports minimization, thermostat configurations, and cluster execution references for reproducible EAM metals and molecule-style workflows.
LAMMPS simulations fail from inconsistent unit and system mappings when force-field parameters and atom_style settings do not align. This Skill repairs existing decks by enforcing consistent mappings, accurate data-file handling, and correct pair_style configuration.
Debugging LAMMPS pair_style and neighbor settings requires accurate force-field mapping and data-file handling. This Skill validates existing decks to fix common issues with force-field selection, neighbor list configuration, and thermo output without requiring external parameter files.
Hello-QMDevelop and execute LAMMPS reactive MD simulations with the ReaxFF force field.
sunrise-hjxGenerate LAMMPS inputs, data, potentials, dumps, restarts, and post-processing artifacts from caseDict.
Zeyuyang-0420Automate OpenMM simulations and MDAnalysis trajectory analysis for molecular dynamics.
biomaps-infraExecute and analyze molecular dynamics simulations with OpenMM and MDAnalysis.
