Back to Search
Start Over
Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
- Publication Year :
- 2022
-
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.<br />Comment: 6 pages, 6 figures, 2 tables
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2205.12182
- Document Type :
- Working Paper