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Abstract: We present an scalable algorithm for short-range Molecular Dynamics which minimizes interprocessor communications at the expense of a modest computational redundancy. The method combines Verlet neighbor lists with coarse-grained cells. Each processing node is associated with a cubic volume of space and the particles it owns are those initially contained in the volume. Data structures for "own" and "visitor " particle coordinates are maintained in each node. Visitors are particles owned by one... (Update)
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.... Solving these equations may be complicated, but an approximation by numerical integration (e.g. leap frog [4] and Verlet tables (as in [22]) can simplify these calculations while providing results that are, for practical purposes, of the same quality as the accurate results....
.... there have been efforts to create scalable algorithms that work well on hundred to thousand processor MIMD machines [9, 14, 20, 41, 51]. We are convinced that the message passing model of programming for MIMD machines is the only one that provides enough flexibility...
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BibTeX entry: (Update)
R. Giles and P. Tamayo. A parallel scalable approach to short-range molecular dynamics on the cm-5. Technical Report TMC-234, Thinking Machines Corporation, 1992. http://citeseer.ist.psu.edu/giles92parallel.html More
@techreport{ roscoe92parallel,
author = "Giles, Roscoe",
title = "{A} parallel scalable approach to short-range molecular dynamics of the {CM}-5",
number = "TR-234",
address = "245 First Street, Cambridge, MA 02142, USA",
year = "1992",
url = "citeseer.ist.psu.edu/giles92parallel.html" }
Citations (may not include all citations):306 Computer Simulations of Liquids (context) - Allen, Tildesley - 1987
156 Computer Simulations Using Particles (context) - Hockney, Eastwood - 1981
11 Parallel Approaches to Short Range Molecular Dynamics Simula.. (context) - Tamayo, Mesirov et al. - 1991
10 Computational Physics on the Connection Machine (context) - Boghosian - 1990
3 Dunweg and K (context) - Grest - 1989
2 Molecular Dynamics simulation of liquids on the Connection M.. (context) - Mel'cuk, Giles et al. - 1991
2 Computer Simulation Methods (context) - Gould, Tobochnik - 1988
1 Advances in Physics (context) - Abraham - 1986
1 Simulations of Liquids and Solids (context) - Ciccoti, Frenkel et al. - 1987
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