Efficient parallel algorithms for molecular dynamics simulation involving three-body potential: application to the Axilrod-Teller fluid at constant pressure

I. Charpentier; N. Jakse

doi:10.1117/12.299607

1 January 1998 Efficient parallel algorithms for molecular dynamics simulation involving three-body potential: application to the Axilrod-Teller fluid at constant pressure

I. Charpentier, N. Jakse

Author Affiliations +

Proceedings Volume 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering; (1998) https://doi.org/10.1117/12.299607
Event: International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, 1997, St. Petersburg, Russian Federation

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.

Citation Download Citation

I. Charpentier and N. Jakse "Efficient parallel algorithms for molecular dynamics simulation involving three-body potential: application to the Axilrod-Teller fluid at constant pressure", 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); https://doi.org/10.1117/12.299607

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