---
_id: '45361'
abstract:
- lang: eng
  text: <jats:p> 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 4400 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. </jats:p>
article_number: '109434202311776'
article_type: original
author:
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: 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.
    <i>The International Journal of High Performance Computing Applications</i>. Published
    online 2023. doi:<a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>
  apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., &#38; Plessl, C.
    (2023). Breaking the exascale barrier for the electronic structure problem in
    ab-initio molecular dynamics. <i>The International Journal of High Performance
    Computing Applications</i>, Article 109434202311776. <a href="https://doi.org/10.1177/10943420231177631">https://doi.org/10.1177/10943420231177631</a>
  bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking
    the exascale barrier for the electronic structure problem in ab-initio molecular
    dynamics}, DOI={<a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>},
    number={109434202311776}, journal={The International Journal of High Performance
    Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert
    and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and
    Plessl, Christian}, year={2023} }'
  chicago: 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.” <i>The International Journal of High
    Performance Computing Applications</i>, 2023. <a href="https://doi.org/10.1177/10943420231177631">https://doi.org/10.1177/10943420231177631</a>.
  ieee: '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,” <i>The International Journal of High Performance Computing Applications</i>,
    Art. no. 109434202311776, 2023, doi: <a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>.'
  mla: Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure
    Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High
    Performance Computing Applications</i>, 109434202311776, SAGE Publications, 2023,
    doi:<a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>.
  short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International
    Journal of High Performance Computing Applications (2023).
date_created: 2023-05-30T09:19:09Z
date_updated: 2023-08-02T15:04:53Z
department:
- _id: '27'
- _id: '518'
doi: 10.1177/10943420231177631
keyword:
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://journals.sagepub.com/doi/10.1177/10943420231177631
oa: '1'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The International Journal of High Performance Computing Applications
publication_identifier:
  issn:
  - 1094-3420
  - 1741-2846
publication_status: published
publisher: SAGE Publications
quality_controlled: '1'
status: public
title: Breaking the exascale barrier for the electronic structure problem in ab-initio
  molecular dynamics
type: journal_article
user_id: '75963'
year: '2023'
...