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Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL

Abstract

Classical molecular dynamics simulation for atomistic systems is implemented in OpenCL and benchmarked on a variety of different hardware platforms. Modifying the number of particles and system size in the study provides insight into characteristics of parallel compute platforms, where latency, data transfer, memory access characteristics and compute intense work can be identified as fingerprints in benchmark runs. Data layouts are compared, for which the access of structure-of-arrays shows best performance in most cases. It is demonstrated that function portability can be achieved straightforwardly with OpenCL, while performance portability lacks behind as various architectures strongly depend on specific vectorisation optimisation.

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Correspondence to Godehard Sutmann.

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Halver, R., Homberg, W. & Sutmann, G. Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL. J Supercomput 74, 1522–1533 (2018). https://doi.org/10.1007/s11227-017-2232-2

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  • DOI: https://doi.org/10.1007/s11227-017-2232-2

Keywords

  • Molecular dynamics
  • OpenCL
  • Shared memory parallelisation
  • Many-core architectures