LAMMPS Router

Route LAMMPS requests to the appropriate force-field sub-skill.

Routing Table

User intent	Route to
LAMMPS with DeePMD potential / DP model	deepmd/SKILL.md
LAMMPS with ReaxFF reactive force field	reaxff/SKILL.md
General LAMMPS MD (EAM, Tersoff, LJ)	Use CatGo's built-in MD task type

Shared Policies

1. Always specify units — LAMMPS has multiple unit systems. DeePMD uses metal, ReaxFF uses real.
2. Timestep must match units — metal: 1 fs = 0.001 ps; real: 1 fs.
3. Dump trajectory — always include dump command for trajectory output.
4. Thermo output — always include thermo and thermo_style for monitoring.
5. Restart files — write restart files periodically for long simulations.

Quick Decision Guide

• "MD with machine learning potential" / "DP-MD" → deepmd/SKILL.md
• "Reactive MD" / "ReaxFF" / "combustion" / "oxidation" → reaxff/SKILL.md
• "Simple MD" / "LJ" / "EAM" / "metal MD" → use CatGo built-in MD task
• "Convert trajectory" → ../data/dpdata/SKILL.md

General LAMMPS via CatGo (Built-in)

For standard force fields, CatGo's MD engine can be used directly:

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "md",
  "software": "lammps",
  "structure": "<json>",
  "temperature": 300,
  "timestep": 1.0,
  "nsteps": 100000,
  "system_name": "Cu_melt"
})

For specialized potentials (DeePMD, ReaxFF), use the sub-skills.