Molecular dynamics (MD) simulations are becoming increasingly popular and relevant in various fields. This is mainly due to the fact that they have become faster, more accurate, and more accessible. To further improve MD simulations, programs like AutoPas are continuously developed through tuning.
One parameter to be tuned in this thesis is the sortingThreshold, which indicates at what number of particles it is advisable to generate a sorted view. As described below, an executable was developed to find the optimal threshold for the ProcessCell and ProcessCellPair methods. It was found that this threshold depends on the system or compiler used and is also different for the two functions.
The executable provides a framework to add more tunable parameters and implement optimization methods, which will be described in more detail at the end of the thesis.