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Parallelization of Molecular-Dynamics Simulations Using Tasks

Published online by Cambridge University Press:  12 February 2015

Ralf Meyer  and
Chris M. Mangiardi
Ralf Meyer
Affiliation:
Department of Mathematics and Computer Science, Laurentian University, Sudbury, ON P3E 2C6, Canada Department of Physics, Laurentian University, Sudbury, ON P3E 2C6, Canada
Chris M. Mangiardi
Affiliation:
Department of Mathematics and Computer Science, Laurentian University, Sudbury, ON P3E 2C6, Canada
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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.

Keywords

simulationstructuralmetal

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Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1753: Symposium NN – Mathematical and Computational Aspects of Materials Science , 2015 , mrsf14-1753-nn10-09
Copyright
Copyright © Materials Research Society 2015 

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References

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