Parallel Many-Body Simulations Without All-to-All Communication
B. A. Hendrickson and S. J. Plimpton, J Parallel and Distributed Computing, 27, 15-25 (1995).
Simulations of interacting particles are common in science and engineering, appearing in such diverse disciplines as astrophysics, fluid dynamics, molecular physics, and materials science. These simulations are often computationally intensive and so natural candidates for massively parallel computing. Many--body simulations that directly compute interactions between pairs of particles, be they short--range or long--range interactions, have been parallelized in several standard ways. The simplest approaches require all--to- -all communication, an expensive communication step. The fastest methods assign a group of nearby particles to a processor, which can lead to load imbalance and be difficult to implement efficiently. We present a new approach, suitable for direct simulations, that avoids all--to--all communication without requiring any geometric clustering. For some computations we find the new method to be the fastest parallel algorithm available; we demonstrate its utility in several parallel molecular dynamics simulations.
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