Supercomputing for Molecular Dynamics Simulations (eBook)

Handling Multi-Trillion Particles in Nanofluidics

Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz (Autoren)

eBook Download: PDF

2015 | 2015
X, 76 Seiten
Springer International Publishing (Verlag)
978-3-319-17148-7 (ISBN)

Infos

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.

Inhalt

IntroductionMolecular Dynamics SimulationParallelization of MD Algorithms and Load BalancingEfficient Implementation of the Force Calculation in MD SimulationsExperimentsConclusion

Produkt-Details

• Erscheint lt. Verlag: 30.3.2015
• Reihe/Serie: SpringerBriefs in Computer Science
• Reihe/Serie: SpringerBriefs in Computer Science
• Zusatzinfo: X, 76 p. 35 illus., 13 illus. in color.
• Verlagsort: Cham
• Sprache: englisch
• Themenwelt: Mathematik / Informatik ► Informatik
• Themenwelt: Technik ► Bauwesen
• Schlagworte: Distributed and Shared-Memory Parallelization • Fluid Dynamics • High Performance Computing • Molecular Dynamics Simulation • Trillion Particles
• ISBN-10: 3-319-17148-8 / 3319171488
• ISBN-13: 978-3-319-17148-7 / 9783319171487