The Journal of Supercomputing

, Volume 74, Issue 4, pp 1522–1533 | Cite as

Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL

  • Rene Halver
  • Wilhelm Homberg
  • Godehard Sutmann


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.


Molecular dynamics OpenCL Shared memory parallelisation Many-core architectures 


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS)Forschungszentrum Jülich (JSC)JülichGermany
  2. 2.ICAMS, Ruhr-University BochumBochumGermany

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