Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures

Halver, Rene; Sutmann, Godehard; Homberg, Wilhelm

doi:10.1007/978-3-319-78054-2_23

Contribution to a conference proceedings/Contribution to a book

FZJ-2018-02545

Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures

Halver, R.FZJ* ; Homberg, W.FZJ* ; Sutmann, G. (Corresponding author)FZJ*

2018
Springer International Publishing Cham
ISBN: 978-3-319-78053-5 (print), 978-3-319-78054-2 (electronic)

Parallel Processing and Applied Mathematics / Wyrzykowski, Roman (Editor) [0000-0003-1724-1786] ; Cham : Springer International Publishing, 2018, Chapter 23 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-78053-5=978-3-319-78054-2 ; doi:10.1007/978-3-319-78054-2
12th International Conference on Parallel Processing and Applied Mathematics, PPAM 2017, Lublin, Poland, 10 Sep 2017 - 13 Sep 2017 Cham : Springer International Publishing, Lecture Notes in Computer Science 10778, 244 - 253 (2018) [10.1007/978-3-319-78054-2_23]

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Please use a persistent id in citations: http://hdl.handle.net/2128/18236 doi:10.1007/978-3-319-78054-2_23

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.

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