gpumd

name	gpumd
description	Route GPUMD requests to task-specific subskills. GPUMD is a GPU-accelerated molecular dynamics code that pairs naturally with NEP machine-learning potentials. Use when the user asks for GPUMD MD, `model.xyz`, `run.in`, harmonic phonons via `compute_phonon`, thermal transport via EMD/HNEMD/NEMD, diffusion and ionic conductivity, elastic constants, melting, friction, or deposition workflows.
compatibility	Requires a runnable GPUMD environment. The user must supply the `gpumd` executable path, HPC module, or container entry point. A compatible potential file (`nep.txt`, `nep89_*.txt`, Tersoff, etc.) is required.
license	GPL-3.0-only
metadata	{"author":"Jhin","version":"0.2.0","repository":"https://github.com/brucefan1983/GPUMD","documentation":"https://gpumd.org/"}

GPUMD Task Router

Use this skill as the top-level routing layer for GPUMD work. GPUMD is analogous to LAMMPS but focused on GPU execution and tight integration with the NEP potential family. If the task is about fitting a NEP potential rather than running MD with one, route to machine-learning-potentials/nep-gpumd instead.

Subskill map

Subskill	Use when the target observable is