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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Halver, R., Homberg, W., Sutmann, G. (2018). Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures. In: Wyrzykowski, R., Dongarra, J., Deelman, E., Karczewski, K. (eds) Parallel Processing and Applied Mathematics. PPAM 2017. Lecture Notes in Computer Science(), vol 10778. Springer, Cham. https://doi.org/10.1007/978-3-319-78054-2_23
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DOI: https://doi.org/10.1007/978-3-319-78054-2_23
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