GPUMD – Graphics Processing Units Molecular Dynamics

GPUMD stands for Graphics Processing Units Molecular Dynamics. It is a general-purpose molecular dynamics (MD) package fully implemented on graphics processing units (GPU). In addition to several empirical interatomic potentials, it supports neuroevolution potential (NEP) models. GPUMD also allows one to construct the latter type of models using the nep executable.

Main

• Introduction
  • Python interfaces
  • Mailing list
  • Discussion group
• Installation
  • Download
  • Prerequisites
  • Compilation
  • Examples
  • NetCDF Setup Instructions
  • PLUMED Setup Instructions
• Theoretical background
  • Forces and stresses
  • Ensembles
  • Heat current
  • Heat transport
• Interatomic potentials
  • Tersoff potential (1988)
  • Tersoff potential (1989)
  • Tersoff mini-potential
  • Lennard-Jones potential
  • Embedded atom method
  • Force constant potential
  • Neuroevolution potential
• Tutorials
  • Thermal Expansion
  • Density of States
  • Thermal Conductivity from EMD
  • Thermal Transport from NEMD
  • Thermal Transport from HNEMD
  • Phonon Dispersion
  • Phonon-Vibration-Viewer (For GPUMD)
  • Constructing a NEP model
  • Constructing a NEP dipole model
  • Constructing a NEP polarizability model
  • Other tutorials

Interface

• gpumd executable
  • Input files
  • Input parameters
  • Output files
• nep executable
  • Input files
  • Input parameters
  • Output files

Backmatter

• Credits
  • Acknowledgments
• Bibliography
• Publications
  • 2024
  • 2023
  • 2022
  • 2021
  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2013
• Glossary
• Index