Publications

Benchmarking molecular dynamics with OpenCL on many-core architectures

Halver, R. and Homberg, W. and Sutmann, G.

LECTURE NOTES IN COMPUTER SCIENCE (INCLUDING SUBSERIES LECTURE NOTES IN ARTIFICIAL INTELLIGENCE AND LECTURE NOTES IN BIOINFORMATICS)
Volume: 10778 LNCS Pages: 244-253
DOI: 10.1007/978-3-319-78054-2_23
Published: 2018

Abstract
Molecular Dynamics (MD) is a widely used tool for simulations of particle systems with pair-wise interactions. Since large scale MD simulations are very demanding in computation time, parallelisation is an important factor. As in the current HPC environment different heterogeneous computing architectures are emerging, a benchmark tool for a representative number of these architectures is desirable. OpenCL as a platform-overarching standard provides the capabilities for such a benchmark. This paper describes the implementation of an OpenCL MD benchmark code and discusses the results achieved on different types of computing hardware. © Springer International Publishing AG, part of Springer Nature 2018.

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