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Supercomputing for molecular dynamic...

Heinecke, Alexander.

Supercomputing for molecular dynamics simulationshandling multi-trillion particles in nanofluidics /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Supercomputing for molecular dynamics simulationsby Alexander Heinecke ... [et al.].
Reminder of title:	handling multi-trillion particles in nanofluidics /
other author:	Heinecke, Alexander.
Published:	Cham :Springer International Publishing :2015.
Description:	x, 76 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Molecular dynamicsComputer simulation.
Online resource:	http://dx.doi.org/10.1007/978-3-319-17148-7
ISBN:	9783319171487 (electronic bk.)

Supercomputing for molecular dynamics simulationshandling multi-trillion particles in nanofluidics /
Supercomputing for molecular dynamics simulationshandling multi-trillion particles in nanofluidics /[electronic resource] :by Alexander Heinecke ... [et al.]. - Cham :Springer International Publishing :2015. - x, 76 p. :ill., digital ;24 cm. - SpringerBriefs in computer science,2191-5768. - SpringerBriefs in computer science..

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

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.

ISBN: 9783319171487 (electronic bk.)

Standard No.: 10.1007/978-3-319-17148-7doiSubjects--Topical Terms:

193884
Molecular dynamics
--Computer simulation.

LC Class. No.: QP517.M65

Dewey Class. No.: 572.33

Supercomputing for molecular dynamics simulationshandling multi-trillion particles in nanofluidics /
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245 0 0 $a Supercomputing for molecular dynamics simulations $h [electronic resource] : $b handling multi-trillion particles in nanofluidics / $c by Alexander Heinecke ... [et al.].
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505 0 $a 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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