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Molecular-Dynamics Simulations Using Spatial Decomposition and Task-Based Parallelism

In: Mathematical and Computational Approaches in Advancing Modern Science and Engineering

Author

Listed:
  • Chris M. Mangiardi

    (Laurentian University)

  • R. Meyer

    (Laurentian University)

Abstract

This article discusses the implementation of a hybrid algorithm for the parallelization of molecular-dynamics simulations. The hybrid algorithm combines the spatial decomposition method using message passing with a task-based, threaded approach for the parallelization of the workload. Benchmark simulations on a multi-core system and an Intel Xeon Phi co-processor show that the hybrid algorithm provides better performances than the message-passing or threaded approaches alone.

Suggested Citation

  • Chris M. Mangiardi & R. Meyer, 2016. "Molecular-Dynamics Simulations Using Spatial Decomposition and Task-Based Parallelism," Springer Books, in: Jacques Bélair & Ian A. Frigaard & Herb Kunze & Roman Makarov & Roderick Melnik & Raymond J. Spiteri (ed.), Mathematical and Computational Approaches in Advancing Modern Science and Engineering, pages 133-140, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-30379-6_13
    DOI: 10.1007/978-3-319-30379-6_13
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