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

• Published in: SciPost physics Vol. 3; no. 6; p. 038
• Main Authors: Bailey, Nicholas, Ingebrigtsen, Trond, Hansen, Jesper Schmidt, Veldhorst, Arno, Bøhling, Lasse, Lemarchand, Claire, Olsen, Andreas, Bacher, Andreas, Costigliola, Lorenzo, Pedersen, Ulf, Larsen, Heine, Dyre, Jeppe, Schrøder, Thomas
• Format: Journal Article
• Language: English
• Published: SciPost 01.12.2017
• ISSN: 2542-4653; 2542-4653
• DOI: 10.21468/SciPostPhys.3.6.038

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.