Supercomputing for molecular dynamics simulations [electronic resource] : handling multi-trillion particles in nanofluidics / Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz.
2015
QP517.M65 H45 2015eb
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Title
Supercomputing for molecular dynamics simulations [electronic resource] : handling multi-trillion particles in nanofluidics / Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz.
Author
Heinecke, Alexander, author.
ISBN
9783319171487 electronic book
3319171488 electronic book
9783319171470
3319171488 electronic book
9783319171470
Published
Cham, Switzerland : Springer, [2015]
Language
English
Description
1 online resource.
Item Number
10.1007/978-3-319-17148-7 doi
Call Number
QP517.M65 H45 2015eb
Dewey Decimal Classification
572.33
Summary
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.
Bibliography, etc. Note
Includes bibliographical references.
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Access limited to authorized users.
Added Author
Eckhardt, Wolfgang, author.
Horsch, Martin, author.
Bungartz, H.-J. (Hans-Joachim), author.
Horsch, Martin, author.
Bungartz, H.-J. (Hans-Joachim), author.
Series
SpringerBriefs in computer science.
Available in Other Form
Print version: 9783319171470
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Table of Contents
Introduction
Molecular Dynamics Simulation
Parallelization of MD Algorithms and Load Balancing
Efficient Implementation of the Force Calculation in MD Simulations
Experiments
Conclusion.
Molecular Dynamics Simulation
Parallelization of MD Algorithms and Load Balancing
Efficient Implementation of the Force Calculation in MD Simulations
Experiments
Conclusion.