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

NP Bailey and TS Ingebrigtsen and JS Hansen and AA Veldhorst and L Bohling and CA Lemarchand and AE Olsen and AK Bacher and L Costigliola and UR Pedersen and H Larsen and JC Dyre and TB Schroder, SCIPOST PHYSICS, 3, 038 (2017).

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.

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