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Book Cover
Author Heinecke, Alexander, author

Title Supercomputing for molecular dynamics simulations : handling multi-trillion particles in nanofluidics / Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
Published Cham, Switzerland : Springer, [2015]
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Description 1 online resource
Series SpringerBriefs in computer science
SpringerBriefs in computer science.
Contents Introduction -- Molecular Dynamics Simulation -- Parallelization of MD Algorithms and Load Balancing -- Efficient Implementation of the Force Calculation in MD Simulations -- Experiments -- Conclusion
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 Includes bibliographical references
Notes English
Vendor-supplied metadata
Subject Molecular dynamics -- Computer simulation.
Form Electronic book
Author Bungartz, H.-J. (Hans-Joachim), author
Eckhardt, Wolfgang, 1935- author
Horsch, Martin, author
ISBN 331917147X (print)
3319171488 (electronic bk.)
9783319171470 (print)
9783319171487 (electronic bk.)