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Titel:

Towards auto-tuning Multi-Site Molecular Dynamics simulations with AutoPas

Dokumenttyp:
Zeitschriftenaufsatz
Autor(en):
Newcome, Samuel James; Gratl, Fabio Alexander; Neumann, Philipp; Bungartz, Hans-Joachim
Abstract:
There exists an extensive literature of algorithms for short-range pairwise interactions in particle simulations, however, there is no single algorithm that performs the most optimally in every scenario, motivating the use of auto-tuning to select the optimal pairwise interaction algorithm. Previous efforts to auto-tune Molecular Dynamics have focused on Single-Site Molecular Dynamics, where the computational cost for the intermolecular force calculation is constant. Alternatively, for Multi-Sit...     »
Stichworte:
Molecular Dynamics; High performance computing; Auto-tuning; AutoPas; Multi-Site Molecular Dynamics
Zeitschriftentitel:
Journal of Computational and Applied Mathematics
Jahr:
2023
Band / Volume:
433
Jahr / Monat:
2023-12
Quartal:
4. Quartal
Monat:
Dec
Seitenangaben Beitrag:
115278
Reviewed:
ja
Sprache:
en
Volltext / DOI:
doi:10.1016/j.cam.2023.115278
TUM Einrichtung:
Department of Computer Science
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