Supercomputing for Molecular Dynamics Simulations Handling Multi-Tri

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

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Alexander Heinecke Wolfgang Eckhardt Martin Horsch Hans-Joachim Bungartz

Supercomputing for Molecular Dynamics Simulations Handling MultiTrillion Particles in Nanofluidics 123

SpringerBriefs in Computer Science Series editors Stan Zdonik, Brown University, Providence, USA Shashi Shekhar, University of Minnesota, Minneapolis, USA Jonathan Katz, University of Maryland, College Park, USA Xindong Wu, University of Vermont, Burlington, USA Lakhmi C. Jain, University of South Australia, Adelaide, Australia David Padua, University of Illinois Urbana-Champaign, Urbana, USA Xuemin (Sherman) Shen, University of Waterloo, Waterloo, Canada Borko Furht, Florida Atlantic University, Boca Raton, USA V.S. Subrahmanian, University of Maryland, College Park, USA Martial Hebert, Carnegie Mellon University, Pittsburgh, USA Katsushi Ikeuchi, University of Tokyo, Tokyo, Japan Bruno Siciliano, Università di Napoli Federico II, Napoli, Italy Sushil Jajodia, George Mason University, Fairfax, USA Newton Lee, Newton Lee Laboratories, LLC, Tujunga, USA

More information about this series at http://www.springer.com/series/10028

Alexander Heinecke Wolfgang Eckhardt Martin Horsch Hans-Joachim Bungartz •



Supercomputing for Molecular Dynamics Simulations Handling Multi-Trillion Particles in Nanofluidics

123

Alexander Heinecke Intel Corporation Santa Clara, CA USA

Martin Horsch University of Kaiserslautern Kaiserslautern Germany

Wolfgang Eckhardt Technische Universität München Garching Germany

Hans-Joachim Bungartz Technische Universität München Garching Germany

ISSN 2191-5768 ISSN 2191-5776 (electronic) SpringerBriefs in Computer Science ISBN 978-3-319-17147-0 ISBN 978-3-319-17148-7 (eBook) DOI 10.1007/978-3-319-17148-7 Library of Congress Control Number: 2015935406 Springer Cham Heidelberg New York Dordrecht London © The Author(s) 2015 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. Printed on acid-free paper Springer International Publishing AG Switzerland is part of Springer Science+Busi

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