The aim of this Bachelor’s 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.     «

The aim of this Bachelor’s 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...     »