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. Additionaly, 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.
Cite
@article{arxiv.2009.07400,
title = {tinyMD: A Portable and Scalable Implementation for Pairwise Interactions Simulations},
author = {Rafael Ravedutti L. Machado and Jonas Schmitt and Sebastian Eibl and Jan Eitzinger and Roland Leißa and Sebastian Hack and Arsène Pérard-Gayot and Richard Membarth and Harald Köstler},
journal= {arXiv preprint arXiv:2009.07400},
year = {2020}
}
Comments
35 pages, 8 figures, submitted to Journal of Computational Science