IMPLEMENTATION OF A DATA-PARALLEL, LOGICAL DOMAIN DECOMPOSITION METHOD FOR INTERPARTICLE INTERACTIONS IN MOLECULAR-DYNAMICS OF STRUCTURED MOLECULAR FLUIDS

In this article, we describe a domain decomposition method for the eff icient parallel computation of nonbonded forces and energies in conden sed-phase molecular systems. This decomposition is based upon the mono tonic logical grid (MLG) approach of Boris [J. Boris, J. Comp, Phys., 66, 1 (1986)] and yields an efficient, scalable algorithm for interpar ticle interaction computation on private-memory, single-instruction mu ltiple-data (SIMD) parallel computers. We illustrate the application o f this technique in a molecular dynamics kernel for rigid molecular so lvents by simulating the structural and thermodynamic properties of wa ter and methanol. The performance of this algorithm on the Thinking Ma chines' CM-2, private-memory SIMD computer, is demonstrated to be good compared to conventional vector/parallel supercomputers. However, as the fluid becomes less structured performance slightly degrades. (C) 1 994 by John Wiley and Sons, Inc.