What type of study is this?

September 10, 2025Open Access

GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials

Key Points

GPUMD 4.0 enhances simulations through innovative machine-learned potentials, including the neuroevolution approach.
The system efficiently calculates multiple physical properties on the fly while utilizing advanced integrators.
Development history highlights key theoretical foundations like interatomic force formulations and virial computations.
Future directions indicate ongoing enhancements to the GPUMD ecosystem for versatile material applications.

Abstract

Abstract This paper provides a comprehensive overview of the latest stable release of the graphics processing units molecular dynamics (GPUMD) package, GPUMD 4.0. We begin with a brief review of its development history, starting from the initial version. We then discuss the theoretical foundations for the development of the GPUMD package, including the formulations of the interatomic force, virial and heat current for many‐body potentials, the development of the highly efficient and flexible neuroevolution potential (NEP) method, the supported integrators and related operations, the various physical properties that can be calculated on the fly, and the GPUMD ecosystem. After presenting these functionalities, we review a range of applications enabled by GPUMD, particularly in combination with the NEP approach. Finally, we outline possible future development directions for GPUMD.

Read Full Paperexternally

Mark Helpful

Bookmark

Relay

View Full Paper