Supercomputing for molecular dynamics simulations [electronic resource] : handling multi-trillion particles in nanofluidics / Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz.

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Supercomputing for molecular dynamics simulations [electronic resource] : handling multi-trillion particles in nanofluidics / Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz.

9783319171487 electronic book
3319171488 electronic book
9783319171470

Cham, Switzerland : Springer, [2015]

English

1 online resource.

10.1007/978-3-319-17148-7 doi

QP517.M65 H45 2015eb

572.33

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.

Includes bibliographical references.

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SpringerBriefs in computer science.

Print version: 9783319171470

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