SCCS Colloquium - Mar 18, 2020

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Date: March 18, 2020
Room: MI 01.09.014
Time: 15:00 - 16:00

Jakob Englhauser: Application and Evaluation of Auto-Tuning Tools in Molecular Dynamics Simulations

Bachelor's thesis submission talk. Jakob is advised by Fabio Gratl.

The simulation of molecular dynamics with high numbers of particles is a very computationally intensive task. To keep resource and time consumption minimal, it is, therefore, necessary to use algorithms that are well suited for the specific simulation environment. One library that can be used by N-body simulation programs is AutoPas, which can automatically select optimal combinations of algorithms during runtime through different tuning strategies. In this thesis, external auto-tuning tools, namely Active Harmony, were integrated into AutoPas and evaluated by simulating a common physical mechanism, the spinodal decomposition. In this simulation, Active Harmony was able to achieve a lower runtime than previous, in AutoPas implemented tuning strategies by optimizing configuration selection during the tuning process.

Keywords: AutoPas, Active Harmony, Auto-Tuning

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