Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs

TL;DR

This paper explores offloading 3D FFTs to FPGAs to accelerate ab-initio molecular dynamics simulations, demonstrating energy efficiency and tolerance to reduced precision in electronic structure calculations.

Contribution

It introduces FPGA-based acceleration of 3D FFTs in AIMD simulations and assesses their performance and precision tolerance.

Findings

FPGA offloading improves computational efficiency.

Simulations tolerate lower precision without significant accuracy loss.

Energy-efficient hardware acceleration is feasible for AIMD workloads.

Abstract

A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally intensive and thus constitute an interesting application class for energy-efficient hardware accelerators such as FPGAs. In this paper, we investigate the potential of offloading 3D Fast Fourier Transformations (FFTs) as a critical routine of plane-wave-based electronic structure calculations to FPGA and in conjunction demonstrate the tolerance of these simulations to lower precision computations.