An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations

Kwang Jin Oh; Yuefan Deng

doi:10.1016/j.cpc.2007.05.005

An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations

Kwang Jin Oh
, Yuefan Deng

Applied Mathematics and Statistics

Korea Institute of Science and Technology Information

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Abstract

This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers.

Original language	English
Pages (from-to)	426-431
Number of pages	6
Journal	Computer Physics Communications
Volume	177
Issue number	5
DOIs	https://doi.org/10.1016/j.cpc.2007.05.005
State	Published - Sep 1 2007

Keywords

3D fast Fourier transform
Parallel molecular dynamics simulation
Smooth particle mesh Ewald method

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10.1016/j.cpc.2007.05.005

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title = "An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations",

abstract = "This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers.",

keywords = "3D fast Fourier transform, Parallel molecular dynamics simulation, Smooth particle mesh Ewald method",

author = "Oh, \{Kwang Jin\} and Yuefan Deng",

year = "2007",

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doi = "10.1016/j.cpc.2007.05.005",

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AU - Deng, Yuefan

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N2 - This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers.

AB - This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers.

KW - 3D fast Fourier transform

KW - Parallel molecular dynamics simulation

KW - Smooth particle mesh Ewald method

UR - https://www.scopus.com/pages/publications/34447503534

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DO - 10.1016/j.cpc.2007.05.005

M3 - Article

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SP - 426

EP - 431

JO - Computer Physics Communications

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IS - 5

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An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations

Abstract

Keywords

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