Distributed P trticle-Mesh Ewald: A Parallel Ewald Summation Method

The Distributed Particle-Mesh Ewald method (DPME) is a parallel Ewald summation method that is based on the O(NlogN) PME method for evaluating the electrostatic interactions of a periodic particle system, where N is the number of particles in the unit cell. We present three implementations of the DPME method which are evaluated on a network of workstations and the Cray T3D. The performance of these implementations is reported in terms of speedup and load balancing. For the Cray T3D, we also discuss two communication techniques, message-passing via PVM and low-level memory access to shared memory primitives, and compare their relative merits.