tinyMD: Mapping molecular dynamics simulations to heterogeneous hardware using partial evaluation

Autor:	Sebastian Eibl, Rafael Ravedutti L. Machado, Jonas Schmitt, Jan Eitzinger, Roland Leißa, Richard Membarth, Harald Köstler, Arsène Pérard-Gayot, Sebastian Hack
Rok vydání:	2021
Předmět:	Flexibility (engineering) Molecular dynamics General Computer Science Coupling (computer programming) Computer science Modeling and Simulation Scalability Pairwise comparison Parallel computing Implementation Partial evaluation Theoretical Computer Science
Zdroj:	Journal of Computational Science. 54:101425
ISSN:	1877-7503
DOI:	10.1016/j.jocs.2021.101425
Popis:	This paper investigates the suitability of the AnyDSL partial evaluation framework to implement tinyMD: an efficient, scalable, and portable simulation of pairwise interactions among particles. We compare tinyMD with the miniMD proxy application that scales very well on parallel supercomputers. We discuss the differences between both implementations and contrast miniMD’s performance for single-node CPU and GPU targets, as well as its scalability on SuperMUC-NG and Piz Daint supercomputers. Additionally, we demonstrate tinyMD’s flexibility by coupling it with the waLBerla multi-physics framework. This allow us to execute tinyMD simulations using the load-balancing mechanism implemented in waLBerla.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c81936fae7779cfa6b6fc75c43cb0f18 https://doi.org/10.1016/j.jocs.2021.101425 Zobrazit plný text záznamu Full Text from ScienceDirect