RUMD: A general purpose molecular dynamics package optimized to utilize GPU hardware down to a few thousand particles

TL;DR

RUMD is an open-source GPU-accelerated molecular dynamics package optimized for small to medium systems, offering high performance and user-friendly tools for simulation and analysis.

Contribution

It introduces a versatile GPU-based MD software optimized for small to medium system sizes, with performance comparable to existing codes at large sizes.

Findings

Performance comparable to other GPU-MD codes at large sizes

Significantly better performance at small to medium sizes

Open-source with user-friendly Python interface

Abstract

RUMD is a general purpose, high-performance molecular dynamics (MD) simulation package running on graphical processing units (GPU's). RUMD addresses the challenge of utilizing the many-core nature of modern GPU hardware when simulating small to medium system sizes (roughly from a few thousand up to hundred thousand particles). It has a performance that is comparable to other GPU-MD codes at large system sizes and substantially better at smaller sizes.RUMD is open-source and consists of a library written in C++ and the CUDA extension to C, an easy-to-use Python interface, and a set of tools for set-up and post-simulation data analysis. The paper describes RUMD's main features, optimizations and performance benchmarks.