Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics

R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, ArXiv:2205.12182 (2022).

Download
No fulltext has been uploaded.
Preprint | English
Abstract
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms.
Publishing Year
Journal Title
arXiv:2205.12182
LibreCat-ID

Cite this

Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the Exascale Barrier for the Electronic Structure Problem in  Ab-Initio Molecular Dynamics. arXiv:220512182. Published online 2022.
Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., & Plessl, C. (2022). Breaking the Exascale Barrier for the Electronic Structure Problem in  Ab-Initio Molecular Dynamics. In arXiv:2205.12182.
@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2022, title={Breaking the Exascale Barrier for the Electronic Structure Problem in  Ab-Initio Molecular Dynamics}, journal={arXiv:2205.12182}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2022} }
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in  Ab-Initio Molecular Dynamics.” ArXiv:2205.12182, 2022.
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the Exascale Barrier for the Electronic Structure Problem in  Ab-Initio Molecular Dynamics,” arXiv:2205.12182. 2022.
Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in  Ab-Initio Molecular Dynamics.” ArXiv:2205.12182, 2022.

Export

Marked Publications

Open Data LibreCat

Sources

arXiv 2205.12182

Search this title in

Google Scholar