md

Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.

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Repository: GodJh1n/GPUMD-skill
Last source activity: April 11, 2026 at 05:04
Detected SKILL.md language: English
Stars: 12
Forks: 0

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nep-gpumd

Route NEP requests to task-specific subskills. NEP (Neuroevolution Potential) is the native machine-learning potential family of the GPUMD ecosystem — analogous to DeePMD-kit for LAMMPS. Use when the user asks for `nep.in`, `train.xyz`, `test.xyz`, NEP training, NEP89 reuse, prediction mode, fine-tuning, dipole / polarizability auxiliary models, or automation via NepTrain / NepTrainKit.

2026-04-16

train

Train a first NEP potential from labeled extxyz data. Use when the user needs `nep.in`, `train.xyz`, `test.xyz`, parameter guidance, loss.out interpretation, or deployment of the resulting `nep.txt` back into GPUMD. NEP is the native machine-learning potential for GPUMD and plays the role that DeePMD plays for LAMMPS.

2026-04-16

dft-vasp

Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.

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name	md
description	Prepare CP2K molecular-dynamics task inputs from a user-provided structure and MD controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, and thermostat/barostat settings.
compatibility	Requires a user-provided structure, suitable CP2K basis/potential files, and runnable CP2K environment.
license	GPL-3.0-only
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.1.0","repository":"https://github.com/cp2k/cp2k"}

CP2K MD (Subskill)

Scope

This skill prepares MD tasks only.

It should generate:

MD-capable CP2K input
ensemble/integrator/thermostat controls
trajectory/output policy

It should not submit or execute jobs.

Must provide

structure input
basis/potential set choice
timestep and number of steps
ensemble intent (NVE/NVT/NPT)
temperature/pressure control policy

Usually should be explicit

initial velocity policy
output stride for energies/trajectory
charge/spin and SCF policy

Expected output

MD-task input layout
MD control summary and assumptions
unresolved choices for confirmation
handoff note to dpdisp-submit if execution is requested

md

Source facts

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Review the source files

More from this repository

CP2K MD (Subskill)

Scope

Must provide

Usually should be explicit

Expected output

More from this repository

CP2K MD (Subskill)

Scope

Must provide

Usually should be explicit

Expected output