Parallelization of Molecular-Dynamics Simulations Using Tasks

Meyer, Ralf; Mangiardi, Chris M.

doi:10.1557/opl.2015.113

Cited by 3 publications

(1 citation statement)

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“…This agrees with our earlier results which showed a significant decrease in the efficiency of our vectorization method for the Lennard Jones potential [12]. For computationally more demanding potentials, our work here shows that the success of SIMD vectorization with scatter/gather instructions depends on the details of functions involved.…”

Section: Simd Vectorizationsupporting

confidence: 92%

A hybrid algorithm for parallel molecular dynamics simulations

Mangiardi

Meyer

2017

Computer Physics Communications

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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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Section: Simd Vectorizationsupporting

confidence: 92%