Event-driven molecular dynamics in parallel

  • Authors:
  • S. Miller;S. Luding

  • Affiliations:
  • Institut für Computeranwendnungen 1, Universität Stuttgart, Pfaffenwaldring 27, Stuttgart D-70569, Germany;Institut für Computeranwendnungen 1, Universität Stuttgart, Pfaffenwaldring 27, Stuttgart D-70569, Germany and Particle Technology, DelftChemTech, TU Delft, Julianalaan 136, 2628 BL Delf ...

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2004

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Abstract

Although event-driven algorithms have been shown to be far more efficient than time-driven methods such as conventional molecular dynamics, they have not become as popular. The main obstacle seems to be the difficulty of parallelizing event-driven molecular dynamics. Several basic ideas have been discussed in recent years, but to our knowledge no complete implementation has been published yet. In this paper we present a parallel event-driven algorithm including dynamic load-balancing, which can be easily implemented on any computer architecture. To simplify matters our explanations refer to a basic multi-particle system of hard spheres, but can be extended easily to a wide variety of possible models.