ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

TL;DR

ANKH introduces a scalable, efficient interpolated Ewald strategy that outperforms traditional methods in large-scale molecular dynamics simulations, especially on supercomputers, and is adaptable for advanced polarizable force fields.

Contribution

The paper presents ANKH, a novel O(N) interpolated Ewald method that maintains efficiency across system sizes and supports distributed multipoles for high-performance, polarizable force field simulations.

Findings

Achieves scalable electrostatics calculations for large systems.

Outperforms FFT-based PME in large-scale simulations.

Supports distributed multipoles and induced dipoles.

Abstract

To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM) approaches. However, the FFTs low scalability remains a strong bottleneck for large-scale PME simulations on supercomputers. On the opposite, - FFT-free - FMM techniques are able to deal efficiently with such systems but they fail to reach PME performances for small- to medium-size systems, limiting their real-life applicability. We propose ANKH, a strategy grounded on interpolated Ewald summations and designed to remain efficient/scalable for any size of systems. The method is generalized for distributed point multipoles and so for induced dipoles which makes it suitable for high performance simulations using new generation polarizable force fields towards exascale computing.