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Proceedings Paper

Efficient parallel algorithms for molecular dynamics simulation involving three-body potential: application to the Axilrod-Teller fluid at constant pressure
Author(s): I. Charpentier; N. Jakse
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Paper Abstract

We present parallel algorithms for molecular dynamics, which are suitable for a small number of processors. These parallel methods are based on a spatial decomposition of the simulation box, that takes advantage of a linked-cell list. The test of the algorithms is conducted, in the case of the Axilrod-Teller fluid at constant pressure, by evaluating the speed-up induced by the various communications schemes involved. These methods seem promising for studying complex physical properties, i.e. the dynamics of the glassy states and the structure at liquid- solid interface, which requires respectively long time scale simulations on small systems and large simulation boxes.

Paper Details

Date Published: 1 January 1998
PDF: 6 pages
Proc. SPIE 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, (1 January 1998); doi: 10.1117/12.299607
Show Author Affiliations
I. Charpentier, Institut de Mathematiques Appliquees de Grenoble/CNRS (France)
N. Jakse, Univ. de Metz (France)


Published in SPIE Proceedings Vol. 3345:
International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering
Alexander I. Melker, Editor(s)

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