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Supercomputing for Molecular Dynamics Simulations
Alexander Heinecke • Wolfgang Eckhardt • Martin Horsch • Hans-Joachim Bungartz
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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.
- Illustratör: 2 schwarz-weiße Tabellen 22 schwarz-weiße und 13 farbige Abbildungen Bibliographie
- Format: Pocket/Paperback
- ISBN: 9783319171470
- Språk: Engelska
- Antal sidor: 76
- Utgivningsdatum: 2015-04-09
- Förlag: Springer International Publishing AG