MASSIVELY DATA-PARALLEL MOLECULAR DYNAMICS

Ernesto Bonomi and Marco Tomassini
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Ernesto Bonomi: Massively Parallel Computing Project, IMHEF, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
Marco Tomassini: Centro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland

International Journal of Modern Physics C (IJMPC), 1992, vol. 03, issue 04, 709-731

Abstract: In light of present day data-parallel computers, an appraisal of molecular dynamics simulations of large N-particle systems, isolated or in contact with a heat-bath, is given. Special attention is focused 011 the Connection Machine CM-2. Particularly the cases of long-range potentials and impulsive hard-core interactions are discussed in detail. Data-parallel strategies including data distribution, communications and computation are presented and compared with well-known sequential approaches. The conclusion offered is that the methods described here are easy to design and offer the possibility of reasonably fast implementations for the reliable simulation of macroscopic samples of matter.

Keywords: Molecular Dynamics; Isothermal Dynamics; Hard-core Fluid; Data-parallelism (search for similar items in EconPapers)
Date: 1992
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DOI: 10.1142/S0129183192000440

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