ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Benchmarking molecular dynamics with OpenCL on many-core architectures

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

Parallel Processing and Applied Mathematics, Springer International Publishing, 10778, 244-253, (2018)

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.

Keyword(s): Molecular Dynamics, OpenCL, shared memory parallelisation, many-core architectures
DOI: 10.1007/978-3-319-78054-2_23
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