Periodic Coulomb Tree Method: An Alternative to Parallel Particle Mesh Ewald.

Abstract

Particle mesh Ewald (PME) is generally the method of choice for handling electrostatics in simulations with periodic boundary conditions. The excellent efficiency of PME on low processor counts is largely due to the use of the fast Fourier transform (FFT). However, due to the FFT's high communication cost, PME scales poorly in parallel. We develop a periodic Coulomb tree (PCT) method for electrostatic interactions in periodic boundary conditions as an alternative to PME in parallel simulations. We verify the accuracy of PCT by comparison of structural and dynamical properties of three different systems obtained via MD simulations using PME and PCT and provide parallel timing comparisons of the two methods on up to 1024 cores.