DC FieldValueLanguage
dc.contributor.authorSeckler, Steffen-
dc.contributor.authorGratl, Fabio-
dc.contributor.authorHeinen, Matthias-
dc.contributor.authorVrabec, Jadran-
dc.contributor.authorBungartz, Hans Joachim-
dc.contributor.authorNeumann, Philipp-
dc.date.accessioned2022-04-05T05:12:57Z-
dc.date.available2022-04-05T05:12:57Z-
dc.date.issued2021-03-
dc.identifier.issn18777503-
dc.description.abstractDue to computational cost, simulation software is confronted with the need to always use optimal building blocks — data structures, solver algorithms, parallelization schemes, and so forth — in terms of efficiency, while it typically needs to support a variety of hardware architectures. AutoPas implements the computationally most expensive molecular dynamics (MD) steps (e.g., force calculation) and chooses on-the-fly, i.e., at run time, the optimal combination of the previously mentioned building blocks. We detail decisions made in AutoPas to enable the interplay with MPI-parallel simulations and, to our knowledge, showcase the first MPI-parallel MD simulations that use dynamic tuning. We discuss the benefits of this approach for three simulation scenarios from process engineering, in which we obtain performance improvements of up to 50%, compared to the baseline performance of the highly optimized ls1 mardyn software.de_DE
dc.description.sponsorshipHigh Performance Computingde_DE
dc.language.isoende_DE
dc.relationTask-basierte Lastverteilung und Auto-Tuning in der Partikelsimulationde_DE
dc.relation.ispartofJournal of computational sciencede_DE
dc.subject.ddcDDC::500 Naturwissenschaften und Mathematikde_DE
dc.titleAutoPas in ls1 mardyn: Massively parallel particle simulations with node-level auto-tuningde_DE
dc.typeArticlede_DE
dc.identifier.doi10.1016/j.jocs.2020.101296-
dc.identifier.scopus2-s2.0-85099677878-
dcterms.bibliographicCitation.volume50de_DE
dcterms.bibliographicCitation.articlenumber101296de_DE
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85099677878-
local.submission.typeonly-metadatade_DE
dc.description.peerReviewedYesde_DE
dc.type.articleScientific Articlede_DE
item.grantfulltextnone-
item.fulltext_sNo Fulltext-
item.languageiso639-1en-
item.fulltextNo Fulltext-
item.openairetypeArticle-
crisitem.author.deptHigh Performance Computing-
crisitem.author.parentorgFakultät für Maschinenbau und Bauingenieurwesen-
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