Details
Supercomputing for Molecular Dynamics Simulations
Handling Multi-Trillion Particles in NanofluidicsSpringerBriefs in Computer Science
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53,49 € |
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| Verlag: | Springer |
| Format: | |
| Veröffentl.: | 30.03.2015 |
| ISBN/EAN: | 9783319171487 |
| Sprache: | englisch |
Dieses eBook enthält ein Wasserzeichen.
Beschreibungen
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.
<p>Introduction.- Molecular Dynamics Simulation.- Parallelization of MD Algorithms and Load Balancing.- Efficient Implementation of the Force Calculation in MD Simulations.- Experiments.- Conclusion.</p>
Describes the state-of-the-art algorithms and implementations essential for molecular simulation in chemical engineering Includes high-performance implementations of MD algorithms on current HPC systems covering shared-memory, distributed-memory parallelization and vectorization Presents a special focus on hybrid systems using Intel Xeon processors and Intel Xeon Phi coprocessors Includes supplementary material: sn.pub/extras
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