Supercomputing for Molecular Dynamics Simulations

Handling Multi-Trillion Particles in Nanofluidics

Nonfiction, Computers, Computer Hardware, General Computing
Cover of the book Supercomputing for Molecular Dynamics Simulations by Hans-Joachim Bungartz, Martin Horsch, Alexander Heinecke, Wolfgang Eckhardt, Springer International Publishing
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Author: Hans-Joachim Bungartz, Martin Horsch, Alexander Heinecke, Wolfgang Eckhardt ISBN: 9783319171487
Publisher: Springer International Publishing Publication: March 30, 2015
Imprint: Springer Language: English
Author: Hans-Joachim Bungartz, Martin Horsch, Alexander Heinecke, Wolfgang Eckhardt
ISBN: 9783319171487
Publisher: Springer International Publishing
Publication: March 30, 2015
Imprint: Springer
Language: English

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.

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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.

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