Supercomputing for molecular dynamics simulations : handling multi-trillion particles in nanofluidics
著者
書誌事項
Supercomputing for molecular dynamics simulations : handling multi-trillion particles in nanofluidics
（SpringerBriefs in computer science）
Springer, c2015
- : pbk
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注記
Includes bibliographical references
Other editors: Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
内容説明・目次
内容説明
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.
目次
Introduction
Molecular Dynamics Simulation
Parallelization of MD Algorithms and Load Balancing
Efficient Implementation of the Force Calculation in MD Simulations
Experiments
Conclusion
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