A comparison of the Spectral Ewald and Smooth Particle Mesh Ewald methods in GROMACS

TL;DR

This paper compares the spectral Ewald and smooth particle mesh Ewald methods in GROMACS, analyzing their performance and efficiency for electrostatic calculations in molecular dynamics simulations.

Contribution

It provides a performance comparison between the spectral Ewald and SPME methods, highlighting the efficiency of SE at high accuracy levels and its competitiveness at lower accuracy.

Findings

SE method is highly efficient at high accuracy

SE can be competitive with SPME at low accuracy levels

Optimized implementation of SE shows promising performance

Abstract

The smooth particle mesh Ewald (SPME) method is an FFT based method for the fast evaluation of electrostatic interactions under periodic boundary conditions. A highly optimized implementation of this method is available in GROMACS, a widely used software for molecular dynamics simulations. In this article, we compare a more recent method from the same family of methods, the spectral Ewald (SE) method, to the SPME method in terms of performance and efficiency. We consider serial and parallel implementations of both methods for single and multiple core computations on a desktop machine as well as the Beskow supercomputer at KTH Royal Institute of Technology. The implementation of the SE method has been well optimized, however not yet comparable to the level of the SPME implementation that has been improved upon for many years. We show that the SE method is very efficient whenever used to achieve high accuracy and that it already at this level of optimization can be competitive for low accuracy demands.