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

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. •Device, data layout and communication abstractions in AnyDSL are presented.•Benefits achieved using the AnyDSL framework for our application are summarized.•Performance considerations for molecular dynamics are discussed.•A strategy to couple our approach with the waLBerla framework is described.•Performance comparison results between our approach and miniMD are shown.