AutoPas: Auto-Tuning for Particle Simulations

The C++ library AutoPas aims at delivering optimal node-level performance for particle simulations. This paper describes the internally implemented algorithms, and how the library uses auto-tuning to dynamically select their optimal combination at run-time. Results are presented, which show that all available algorithms and configuration options have their specific advantages. To demonstrate the library's capabilities in relevant application settings, it has been integrated into the software package ls1 mardyn. An example of a realistic molecular dynamics simulation from thermodynamics is shown in which AutoPas detects a change in the best possible algorithm configuration. It adapts the simulation algorithm accordingly, sustaining optimal performance without additional user input.