Paper Title:
Parallel Computation of Large-Scale Molecular Dynamics Simulations
  Abstract

A large-scale parallel computation is extremely important for MD (molecular dynamics) simulation, particularly in dealing with atomistic systems with realistic size comparable to macroscopic continuum scale. We present a new approach for parallel computation of MD simulation. The entire system domain under consideration is divided into many Eulerian subdomains, each of which is surrounded with its own buffer layer and to which its own processor is assigned. This leads to an efficient tracking of each molecule, even when the molecules move out of its subdomain. Several numerical examples are provided to demonstrate the effectiveness of this computation scheme.

  Info
Periodical
Key Engineering Materials (Volumes 326-328)
Edited by
Soon-Bok Lee and Yun-Jae Kim
Pages
341-344
DOI
10.4028/www.scientific.net/KEM.326-328.341
Citation
S. J. Kwon, Y. M. Lee, S. Y. Im, "Parallel Computation of Large-Scale Molecular Dynamics Simulations", Key Engineering Materials, Vols. 326-328, pp. 341-344, 2006
Online since
December 2006
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