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Efficient HPC Implementations for Large-Scale Molecular Simulation in Process Engineering
196 Seiten, Dissertation Technische Universität München (2014), Softcover, A5
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.