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Supercomputing for Molecular Dynamics Simulations
Handling Multi-Trillion Particles in Nanofluidics
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This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.
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Supercomputing for Molecular Dynamics Simulations, Alexander Heinecke
- Sprache
- Erscheinungsdatum
- 2015
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- Titel
- Supercomputing for Molecular Dynamics Simulations
- Untertitel
- Handling Multi-Trillion Particles in Nanofluidics
- Sprache
- Englisch
- Autor*innen
- Alexander Heinecke
- Erscheinungsdatum
- 2015
- ISBN10
- 331917147X
- ISBN13
- 9783319171470
- Kategorie
- Informatik & Programmierung
- Beschreibung
- This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.