Accelerating molecular dynamics simulations using fast Ewald summation with prolates
Abstract
The evaluation of long-range Coulomb interactions is a significant cost in molecular dynamics (MD), even when using Particle Mesh Ewald (PME) or Particle-Particle-Particle-Mesh (PPPM) methods, which rely on Ewald splitting and the fast Fourier transform to achieve near-linear scaling. We introduce ESP-Ewald summation with prolate spheroidal wave functions (PSWFs)-which leads to a more efficient Fourier representation and a reduction in the required grid size, global communication, and particle-grid operations, without loss of accuracy. We have integrated the ESP method into two widely-used open-source MD packages, LAMMPS and GROMACS, enabling rapid comparison and adoption. Relative to PME/PPPM baselines at error tolerances 10-3 to 10-4, ESP gives roughly a 3-fold acceleration of electrostatic interactions, and a 2.5-fold speed-up in the MD simulation when using about 103 compute cores. At high accuracy (10-5), these increase to 10-fold for the far-field electrostatics and 5-fold for MD simulation. Furthermore, we show that the accelerated codes have improved strong scaling with core count, and validate them in realistic long-time biological and material simulations. ESP thus offers a practical, drop-in path to reduce the time-to-solution and energy footprint of MD workflows.
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