tinyMD: A Portable and Scalable Implementation for Pairwise Interactions Simulations

TL;DR

tinyMD is a portable, scalable simulation framework for pairwise particle interactions, leveraging AnyDSL for efficiency and flexibility, and demonstrated on supercomputers and multi-physics coupling.

Contribution

This work introduces tinyMD, a new implementation that is portable, scalable, and easily coupled with other frameworks, improving upon existing miniMD applications.

Findings

tinyMD performs well on CPU and GPU platforms

tinyMD scales effectively on supercomputers like SuperMUC-NG and Piz Daint

coupling with waLBerla enables load-balanced simulations

Abstract

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.