Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch

Supercomputing for Molecular Dynamics Simulations

Handling Multi-Trillion Particles in Nanofluidics

• Broschiertes Buch

Produktbeschreibung

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.

Produktdetails

• SpringerBriefs in Computer Science
• Verlag: Springer / Springer International Publishing / Springer, Berlin
• Artikelnr. des Verlages: 978-3-319-17147-0
• 2015
• Seitenzahl: 88
• Erscheinungstermin: 9. April 2015
• Englisch
• Abmessung: 235mm x 155mm x 5mm
• Gewicht: 165g
• ISBN-13: 9783319171470
• ISBN-10: 331917147X
• Artikelnr.: 42319191

Autorenporträt

Dr. Hans-Joachim Bungartz ist Referent des Bayerischen Forschungsverbunds für technisch-wissenschaftliches Hochleistungsrechnen (FORTWIHR).

Inhaltsangabe

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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Introduction.- Molecular Dynamics Simulation.- Parallelization of MD Algorithms and Load Balancing.- Efficient Implementation of the Force Calculation in MD Simulations.- Experiments.- Conclusion.