Scalable parallel molecular dynamics on MIMD supercomputers

Abstract

Presents two parallel algorithms suitable for molecular dynamics simulations over a wide range of sizes, from a few hundred to millions of atoms. One of the algorithms is optimally scalable, offering performance proportional to N/P where N is the number of atoms (or molecules) and P is the number of processors. Their implementation on three MIMD parallel computers (nCUBE2, Intel Gamma, and Intel Delta) and performance on a standard benchmark problem as compared to vector and SIMD implementations is discussed. The authors also briefly describe the integration of one of the algorithms into a widely-used code appropriate for modeling defect dynamics in metals via the embedded atom method.<>