Journal Article

PreJuSER-51221

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Optimization of neighbor list techniques in liquid matter simulations

Sutmann, G.FZJ* ; Stegailov, V.

2006
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/12124  doi:10.1016/j.molliq.2005.11.029

Abstract: The performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet- and linked-cell lists. In several cases, an efficiency gain of approximate to 50% is found if parameters are chosen adequately. Test cases are presented for Lennard-Jones systems at different state points. Good agreement between analytical model and simulation results is found. (c) 2005 Elsevier B.V All rights reserved.

Keyword(s): J ; neighbor list techniques (auto) ; liquid matter simulations (auto) ; Lennard-Jones systems (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Scientific Computing (P41)

Appears in the scientific report 2006

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Database coverage:

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