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.
Tabella dei contenuti
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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Lingua Inglese ● Formato PDF ● Pagine 76 ● ISBN 9783319171487 ● Dimensione 6.0 MB ● Casa editrice Springer International Publishing ● Città Cham ● Paese CH ● Pubblicato 2015 ● Scaricabile 24 mesi ● Moneta EUR ● ID 4103883 ● Protezione dalla copia DRM sociale