MPiSIM: Massively parallel simulation tool for metallic system

Yue Qi; Tahir Çain; William A. Goddard

doi:10.1023/A:1020030329839

MPiSIM: Massively parallel simulation tool for metallic system

Yue Qi
, Tahir Çain
, William A. Goddard

California Institute of Technology

Research output: Contribution to journal › Conference article › peer-review

Abstract

We report a domain decomposition molecular dynamics (MD) for simulation on metallic systems based on distributed parallel computers. The method is a development of a spatial decomposition in 3-D space with the combination of link-cell and neighbor list techniques for enhanced efficiency. The algorithm has been successfully implemented on the Origin2000, Wolf, HP Examplar etc. various platforms. The scaling performance on these platforms will be discussed and several applications in metallic systems will also be given in the paper.

Original language	English
Pages (from-to)	185-192
Number of pages	8
Journal	Journal of Computer-Aided Materials Design
Volume	8
Issue number	2-3
DOIs	https://doi.org/10.1023/A:1020030329839
Publication status	Published - 1 Dec 2001
Externally published	Yes
Event	3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop - Urbana, IL, United States Duration: 24 Jan 2001 → 25 Jan 2001

Keywords

Metal
Molecular dynamics
Parallel computations

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10.1023/A:1020030329839

Cite this

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title = "MPiSIM: Massively parallel simulation tool for metallic system",

abstract = "We report a domain decomposition molecular dynamics (MD) for simulation on metallic systems based on distributed parallel computers. The method is a development of a spatial decomposition in 3-D space with the combination of link-cell and neighbor list techniques for enhanced efficiency. The algorithm has been successfully implemented on the Origin2000, Wolf, HP Examplar etc. various platforms. The scaling performance on these platforms will be discussed and several applications in metallic systems will also be given in the paper.",

keywords = "Metal, Molecular dynamics, Parallel computations",

author = "Yue Qi and Tahir {\c C}ain and Goddard, \{William A.\}",

year = "2001",

month = dec,

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doi = "10.1023/A:1020030329839",

language = "English",

volume = "8",

pages = "185--192",

journal = "Journal of Computer-Aided Materials Design",

issn = "0928-1045",

number = "2-3",

note = "3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop ; Conference date: 24-01-2001 Through 25-01-2001",

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T1 - MPiSIM

T2 - 3rd Annual Caltech ASCI/ASAP Center materials Properties Workshop

AU - Qi, Yue

AU - Çain, Tahir

AU - Goddard, William A.

PY - 2001/12/1

Y1 - 2001/12/1

N2 - We report a domain decomposition molecular dynamics (MD) for simulation on metallic systems based on distributed parallel computers. The method is a development of a spatial decomposition in 3-D space with the combination of link-cell and neighbor list techniques for enhanced efficiency. The algorithm has been successfully implemented on the Origin2000, Wolf, HP Examplar etc. various platforms. The scaling performance on these platforms will be discussed and several applications in metallic systems will also be given in the paper.

AB - We report a domain decomposition molecular dynamics (MD) for simulation on metallic systems based on distributed parallel computers. The method is a development of a spatial decomposition in 3-D space with the combination of link-cell and neighbor list techniques for enhanced efficiency. The algorithm has been successfully implemented on the Origin2000, Wolf, HP Examplar etc. various platforms. The scaling performance on these platforms will be discussed and several applications in metallic systems will also be given in the paper.

KW - Metal

KW - Molecular dynamics

KW - Parallel computations

UR - https://www.scopus.com/pages/publications/0036037875

U2 - 10.1023/A:1020030329839

DO - 10.1023/A:1020030329839

M3 - Conference article

AN - SCOPUS:0036037875

SN - 0928-1045

VL - 8

SP - 185

EP - 192

JO - Journal of Computer-Aided Materials Design

JF - Journal of Computer-Aided Materials Design

IS - 2-3

Y2 - 24 January 2001 through 25 January 2001

ER -

MPiSIM: Massively parallel simulation tool for metallic system

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Keywords

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