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Supercomputing for Molecular Dynamics Simulations

Handling Multi-Trillion Particles in Nanofluidics

  • Alexander Heinecke
  • Wolfgang Eckhardt
  • Martin Horsch
  • Hans-Joachim Bungartz

Part of the SpringerBriefs in Computer Science book series (BRIEFSCOMPUTER)

Table of contents

  1. Front Matter
    Pages i-x
  2. Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
    Pages 1-9
  3. Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
    Pages 11-29
  4. Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
    Pages 31-44
  5. Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
    Pages 45-58
  6. Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
    Pages 59-73
  7. Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz
    Pages 75-76

About this book

Introduction

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.

Keywords

Distributed and Shared-Memory Parallelization Fluid Dynamics High Performance Computing Molecular Dynamics Simulation Trillion Particles

Authors and affiliations

  • Alexander Heinecke
    • 1
  • Wolfgang Eckhardt
    • 2
  • Martin Horsch
    • 3
  • Hans-Joachim Bungartz
    • 4
  1. 1.Intel CorporationSanta ClaraUSA
  2. 2.Technische Universität MünchenGarchingGermany
  3. 3.University of KaiserslauternKaiserslauternGermany
  4. 4.Technische Universität MünchenGarchingGermany

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-17148-7
  • Copyright Information The Author(s) 2015
  • Publisher Name Springer, Cham
  • eBook Packages Computer Science
  • Print ISBN 978-3-319-17147-0
  • Online ISBN 978-3-319-17148-7
  • Series Print ISSN 2191-5768
  • Series Online ISSN 2191-5776
  • Buy this book on publisher's site