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

Arjun Ramaswami; Tobias Kenter; Thomas D. Kühne; Christian Plessl

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arXiv · 2006.08435

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

Arjun Ramaswami·Tobias Kenter·Thomas D. Kühne·Christian Plessl

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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.

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Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne, Christian Plessl. 2020-06-15. Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. https://arxiv.org/abs/2006.08435

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