Supercomputing for Molecular Dynamics Simulations
| Autor: | Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz |
|---|---|
| EAN: | 9783319171487 |
| eBook Format: | |
| Sprache: | Englisch |
| Produktart: | eBook |
| Veröffentlichungsdatum: | 30.03.2015 |
| Untertitel: | Handling Multi-Trillion Particles in Nanofluidics |
| Kategorie: | |
| Schlagworte: | Distributed and Shared-Memory Parallelization Fluid Dynamics High Performance Computing Molecular Dynamics Simulation Trillion Particles |
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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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