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arXiv · 1611.00075

A hybrid algorithm for parallel molecular dynamics simulations

Chris M. Mangiardi·Ralf Meyer
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Abstract

This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.

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BibTeXRIS

Chris M. Mangiardi, Ralf Meyer. 2016-10-31. A hybrid algorithm for parallel molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2017.05.020

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