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© 2015

Supercomputing for Molecular Dynamics Simulations

Handling Multi-Trillion Particles in Nanofluidics

Book

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

  1. 1.Intel CorporationSanta ClaraUSA
  2. 2.Technische Universität MünchenGarchingGermany
  3. 3.University of KaiserslauternKaiserslauternGermany
  4. 4.Technische Universität MünchenGarchingGermany

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