Efficient HPC Implementations for Large-Scale Molecular Simulation in Process Engineering

Despite its long history in general, molecular simulation is just about to evolve as a methodology in engineering sciences. Targeting applications in process engineering, this work presents enhancements of algorithms for molecular dynamics simulation together with efficient hardware-aware implementations. It focuses on optimisation strategies for short- and long-range molecular interactions on current CPU and GPU hardware as well as software-related aspects. The developments have been integrated into the code Mardyn, a powerful tool for large-scale MD simulations in process engineering, which allowed to perform the world's largest MD simulation in 2013.