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

Ramaswami A, Kenter T, Kühne TD, Plessl C (2020)

Publication Type: Conference contribution

Publication year: 2020

Publisher: Institute of Electrical and Electronics Engineers Inc.

Pages Range: 353-354

Conference Proceedings Title: Proceedings - 30th International Conference on Field-Programmable Logic and Applications, FPL 2020

Event location: Virtual, Gothenburg, SWE

ISBN: 9781728199023

DOI: 10.1109/FPL50879.2020.00065

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.

Involved external institutions

Universität Paderborn DE Germany (DE)

How to cite

APA:

Ramaswami, A., Kenter, T., Kühne, T.D., & Plessl, C. (2020). Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs. In Nele Mentens, Nele Mentens, Leonel Sousa, Pedro Trancoso, Miquel Pericas, Ioannis Sourdis (Eds.), Proceedings - 30th International Conference on Field-Programmable Logic and Applications, FPL 2020 (pp. 353-354). Virtual, Gothenburg, SWE: Institute of Electrical and Electronics Engineers Inc..

MLA:

Ramaswami, Arjun, et al. "Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs." Proceedings of the 30th International Conference on Field-Programmable Logic and Applications, FPL 2020, Virtual, Gothenburg, SWE Ed. Nele Mentens, Nele Mentens, Leonel Sousa, Pedro Trancoso, Miquel Pericas, Ioannis Sourdis, Institute of Electrical and Electronics Engineers Inc., 2020. 353-354.

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