This thesis deals with different algorithms for molecular dynamics simulations. This paper focuses on variants of the Verlet lists. The presented algorithms are implemented in the C++ library AutoPas. For acceleration, the library uses shared-memory pa- rallelization. We ran performance tests of the various implemented methods on the CoolMUC-2 system of the Leibniz Supercomputing Centre. From which we learned that performance, unfortunately, does not grow linearly with the number of threads used. How well we can scale depends on the algorithm used.     «

This thesis deals with different algorithms for molecular dynamics simulations. This paper focuses on variants of the Verlet lists. The presented algorithms are implemented in the C++ library AutoPas. For acceleration, the library uses shared-memory pa- rallelization. We ran performance tests of the various implemented methods on the CoolMUC-2 system of the Leibniz Supercomputing Centre. From which we learned that performance, unfortunately, does not grow linearly with the number of threads...     »