| name | lammps-router |
| description | Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).
|
| compatibility | Requires LAMMPS installed on HPC. Specific packages must be compiled in depending on the force field (e.g., DEEPMD for DeePMD, REAXFF for ReaxFF).
|
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
- Always specify units — LAMMPS has multiple unit systems. DeePMD uses
metal, ReaxFF uses real.
- Timestep must match units —
metal: 1 fs = 0.001 ps; real: 1 fs.
- Dump trajectory — always include
dump command for trajectory output.
- Thermo output — always include
thermo and thermo_style for monitoring.
- 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.
