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.
@article{arxiv.2006.08435,
title = {Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs},
author = {Arjun Ramaswami and Tobias Kenter and Thomas D. Kühne and Christian Plessl},
journal= {arXiv preprint arXiv:2006.08435},
year = {2020}
}