Parallel-in-time method for calculation of long-range electrostatic interactions

TL;DR

This paper introduces a parallel-in-time approach combining the parareal and multilevel summation methods to significantly accelerate long-range electrostatic calculations in large-scale molecular dynamics simulations.

Contribution

It presents a novel combination of parareal and multilevel summation methods for efficient parallel computation of electrostatic interactions.

Findings

Proposed method accelerates long-range interaction calculations.

Thorough description of combined parareal and multilevel summation methods.

Optimizations suggest potential order-of-magnitude speedup.

Abstract

Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space simulations, we suggest to calculate the bottleneck---the long-range interactions---parallel in time. This technical report aims to present the combination of parareal method and multilevel summation method. We thoroughly describe both methods and reasons for their particular combination. We also propose several optimizations that should provide the acceleration by an order of magnitude.