Particle-Mesh Ewald and rRESPA for Parallel Molecular Dynamics Simulations

S. J. Plimpton, R. Pollock, M. Stevens, in Proc of the Eighth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN, March 1997.

The parallel implementation of a molecular dynamics code suitable for simulation of general molecular systems using spatial--decomposition methods is discussed. Long-range Coulombic forces are computed using a particle-mesh Ewald (PPPM) technique. A multiple--timescale integration method known as rRESPA is also used to improve the computational efficiency. The load--balancing and interprocessor communication issues that arise from implementing PPPM and rRESPA within a spatial--decomposition framework are highlighted. Some performance numbers for large--scale biomembrane simulations on a Intel Paragon are given.

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