N ways to simulate short-range particle systems: Automated algorithm selection with the node-level library AutoPas

Published: 10 January 2022| Version 1 | DOI: 10.17632/9kdb2p76hv.1


AutoPas is an open-source C++ library delivering optimal node-level performance by providing the ideal algorithmic configuration for an arbitrary scenario in a given short-range particle simulation. It acts as a black-box container, internally implementing an extensive set of algorithms, parallelization strategies, and optimizations that are combined dynamically according to the state of the simulation via auto-tuning. This paper gives an overview of the high-level user perspective, as well as the internal view, covering the implemented techniques and features. The library is showcased by incorporating it into the codes LAMMPS and ls1 mardyn, and by investigating various applications. We further outline node-level shared-memory performance and scalability of our auto-tuning software which is comparable to LAMMPS.



Molecular Physics, Computational Physics, High Performance Computing, Molecular Dynamics