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Efficient HPC Implementations for Large-Scale Molecular Simulation in Process Engineering
von Wolfgang EckhardtDespite 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.
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.