Replicated Data and Domain Decomposition Molecular Dynamics Techniques for the Simulation of Anisotropic Potentials

Abstract

The implementation of parallel molecular dynamics techniques is discussed in the context of the simulation of single-site anisotropic potentials. We describe the use of both replicated data and domain decomposition approaches to molecular dynamics and present results for systems of upto 65536 Gay-Berne molecules on a range of parallel computers (Transtech i860/XP Paramid, Intel iPSC/860 Hypercube, Cray T3D). We find excellent parallel speed-ups are possible for both techniques, with the domain decomposition method found to be the most efficient for the largest systems studied. I. INTRODUCTION In recent years molecular dynamics (MD) has become one of the most widely used techniques for studying condensed systems. It can be applied to a wide range of problems including the simulation of liquids [1], biological systems [2], and the investigation of complex fluids such as liquid crystals [3], colloids [4] and micellar systems [5]. In most of these cases molecular dynamics involves the s..