REPLICATED DATA AND DOMAIN DECOMPOSITION MOLECULAR-DYNAMICS TECHNIQUES FOR SIMULATION OF ANISOTROPIC POTENTIALS

The implementation of parallel molecular dynamics techniques is discus sed in the context of the simulation of single-site anisotropic potent ials. We describe the use of both replicated data and domain decomposi tion approaches to molecular dynamics and present results for systems of up to 65536 Gay-Berne molecules on a range of parallel computers (T ranstech i860/XP Paramid, Intel iPSC/860 Hypercube, Gray T3D). We find that excellent parallel speed-ups are possible for both techniques, w ith the domain decomposition method found to be the most efficient for the largest systems studied. (C) 1997 by John Wiley & Sons, Inc.