Supercomputing for Molecular Dynamics Simulations

Handling Multi-Trillion Particles in Nanofluidics

von Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz

76 Seiten, Taschenbuch

Kurzbeschreibung des Verlags

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.

• Reihe: SpringerBriefs in Computer Science
• ISBN: 9783319171470
• Sprache: Englisch
• Erscheinungsdatum: 09.04.2015
• Genre: Informatik, EDV/Informatik
• Verlag: Springer International Publishing