Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials
Mark Richard Wilson, Michael Patrick Allen, Mark Andrew Warren, Alain Sauron, William Richard Smith · Journal of Computational Chemistry · 1997
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 up to 65536 Gay-Berne molecules on a range of parallel computers (Transtech i860/XP Paramid, Intel iPSC/860 Hypercube, Cray T3D). We find that 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. © 1997 by John Wiley & Sons, Inc.