A hybrid algorithm for parallel molecular dynamics simulations

CM Mangiardi and R Meyer, COMPUTER PHYSICS COMMUNICATIONS, 219, 196-208 (2017).

DOI: 10.1016/j.cpc.2017.05.020

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. (C) 2017 Elsevier B.V. All rights reserved.

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