SC²S Colloquium - Nov 8, 2018
| Date: | Oct 18, 2018 |
| Room: | 00.08.053 |
| Time: | 15:00 - 15:30 |
Raffael Düll: Evalulation and Adaptation of the Flexible Node-Level Library AutoPas in Molecular Dynamics Simulations
This is a Bachelor's Thesis submission talk advised by Fabio Gratl
The aim of this Bachelors thesis is to analyse the performance and the scalability of the developing AutoPas library for molecular dynamics. A testing program which supports pairwise intermolecular interactions for atoms and rigid molecules has therefore been developed . The evaluation of the library is performed on thin nodes of the SuperMUC phase 1 and on CoolMUC-3 at the LRZ Linux-cluster. The main aspects of this thesis where OpenMP parallelisation on a single node and vectorisation by SIMD instructions. It has been shown that the efficiency of the force calculations with the AutoPas library improves with adequate vector instructions. At node-level, AutoPas scales well if few cores are used, but the execution time does not decrease as rapidly as expected for a higher number of threads. The overall performance remains below the performance of the highly scalable program ls1-mardyn.
Keywords: AutoPas, Molecular Dynamics, Node-Level Performance