{"year":"2023","language":[{"iso":"eng"}],"keyword":["Hardware and Architecture","Theoretical Computer Science","Software"],"doi":"10.1177/10943420231177631","_id":"45361","title":"Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics","author":[{"id":"75963","first_name":"Robert","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade"},{"last_name":"Kenter","full_name":"Kenter, Tobias","first_name":"Tobias","id":"3145"},{"first_name":"Hossam","id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481"},{"first_name":"Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","first_name":"Christian"}],"type":"journal_article","date_created":"2023-05-30T09:19:09Z","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>"}],"user_id":"75963","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_updated":"2023-08-02T15:04:53Z","publisher":"SAGE Publications","publication_status":"published","publication_identifier":{"issn":["1094-3420","1741-2846"]},"citation":{"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>.","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).","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>.","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} }","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>.","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>","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>"},"article_type":"original","quality_controlled":"1","main_file_link":[{"url":"https://journals.sagepub.com/doi/10.1177/10943420231177631","open_access":"1"}],"status":"public","article_number":"109434202311776","oa":"1","department":[{"_id":"27"},{"_id":"518"}],"publication":"The International Journal of High Performance Computing Applications"}