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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.
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Efficient HPC implementations for large-scale molecular simulation in process engineering, Wolfgang Eckhardt
- Language
- Released
- 2014
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- Title
- Efficient HPC implementations for large-scale molecular simulation in process engineering
- Language
- English
- Authors
- Wolfgang Eckhardt
- Publisher
- Verl. Dr. Hut
- Publisher
- 2014
- ISBN10
- 3843917469
- ISBN13
- 9783843917469
- Category
- Computers, IT, Programming
- Description
- 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.