Event-Driven Molecular Dynamics in Parallel

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.