SCCS Colloquium - Oct 21, 2020

Date:	Oct 21, 2020
Room:	Online (BBB)
Time:	15:00 - 16:00

Wolf Thieme: Parallelization of Existing Tuning Strategies in AutoPas using MPI

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

There exist many different strategies to solve Molecular Dynamics (MD) simulations. Choosing which to use for a given simulation requires unrealistic foresight, making it desirable to choose them automatically, which is called auto-tuning. AutoPas is a C++ MD-simulation library designed to do exactly that with custom simulations provided by the user. Because every AutoPas process in a parallel simulation previously had to find an optimal strategy in isolation, this thesis implements a parallelization for the tuning process using the MPI-specification. As the solution has to be applicable for all processes, the simulation-domain is assumed to be homogeneous. Testing the implementation in several situations shows that significant improvements in performance are possible, but also that they are highly situational. Therefore, future optimizations will be necessary to fully exploit the potential of parallelizing the tuning.