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Title: Parallelization of Molecular-Dynamics Simulations Using Tasks
Authors: Meyer, Ralf
Mangiardi, Chris M.
Keywords: molecular dynamics simulations;parallel computing
Issue Date: Feb-2015
Publisher: Cambridge University Press
Citation: Meyer, R. and Mangiardi, Chris M. Parallelization of Molecular-Dynamics Simulations Using Tasks, MRS Proceedings, 1753 (2015). doi: 10.1557/opl.2015.113.
Abstract: This article discusses novel algorithms for molecular-dynamics (MD) simulations with short-ranged forces on modern multi- and many-core processors like the Intel Xeon Phi. A task-based approach to the parallelization of MD on shared-memory computers and a tiling scheme to facilitate the SIMD vectorization of the force calculations is described. The algorithms have been tested with three different potentials and the resulting speed-ups on Intel Xeon Phi coprocessors are shown.
Description: Copyright: © 2015 Materials Research Society
Appears in Collections:Articles

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