High Performance Computing in Science and Engineering ' 18

1. Front Matter

   Pages i-viii

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2. Physics

   1. Front Matter

      Pages 1-3

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   2. The TNG50 Simulation of the IllustrisTNG Project: Bridging the Gap Between Large Cosmological Volumes and Resolved Galaxies

      • Dylan Nelson, Annalisa Pillepich, Volker Springel, Rüdiger Pakmor, Lars Hernquist, Rainer Weinberger et al.

      Pages 5-20

   3. 44065 HypeBBH Yearly Report—High Performance Computing Services at HLRS

      • Federico Guercilena, Elias Most, Luciano Rezzolla

      Pages 21-35

   4. PAMOP2: Towards Exascale Computations Supporting Experiments and Astrophysics

      • B. M. McLaughlin, C. P. Ballance, M. S. Pindzola, P. C. Stancil, J. F. Babb, S. Schippers et al.

      Pages 37-61

   5. Interactions Between Blood Proteins and Nanoparticles Investigated Using Molecular Dynamics Simulations

      • Timo Schafer, Christian Muhl, Matthias Barz, Friederike Schmid, Giovanni Settanni

      Pages 63-74

   6. The QCD Phase Diagram from the Lattice

      • Szabolcs Borsanyi, Zoltan Fodor, Jana Günther, Sandor D. Katz, Attila Pasztor, Israel P. Vazquez et al.

      Pages 75-88

   7. Exploring Many-Body Physics with Bose-Einstein Condensates

      • O. E. Alon, V. S. Bagnato, R. Beinke, S. Basu, L. S. Cederbaum, B. Chakrabarti et al.

      Pages 89-110

3. Molecules, Interfaces, and Solids

   1. Front Matter

      Pages 111-113

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   2. Mesoscale Simulation of Dislocation Microstructures at Internal Interfaces

      • Katrin Schulz, Markus Sudmanns

      Pages 115-129

   3. Accurate and Efficient Spin-Spin Zero-Field Splitting Calculations for Extended Periodic Systems

      • T. Biktagirov, C. Braun, S. Neufeld, U. Gerstmann, W. G. Schmidt

      Pages 131-140

   4. Enhanced Acid Dissociation at the Solid/Liquid Interface

      • Dominika Lesnicki, Marialore Sulpizi

      Pages 141-151

   5. Inorganic and Organic Functionalisation of Silicon Studied by Density Functional Theory

      • Fabian Pieck, Lisa Pecher, Jan-Niclas Luy, Ralf Tonner

      Pages 153-166

   6. Progress Report on: Sulfur in Ethylene Epoxidation on Silver (SEES2)

      • Travis Jones

      Pages 167-181

4. Reactive Flows

   1. Front Matter

      Pages 183-184

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   2. Towards Clean Propulsion with Synthetic Fuels: Computational Aspects and Analysis

      • Mathis Bode, Marco Davidovic, Heinz Pitsch

      Pages 185-207

   3. Improved Vectorization for Efficient Chemistry Computations in OpenFOAM for Large Scale Combustion Simulations

      • Thorsten Zirwes, Feichi Zhang, Jordan A. Denev, Peter Habisreuther, Henning Bockhorn, Dimosthenis Trimis

      Pages 209-224

5. Computational Fluid Dynamics

   1. Front Matter

      Pages 225-228

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   2. DNS of Compressible Turbulent Boundary Layers with Adverse Pressure Gradients

      • Christoph Wenzel, Johannes M. F. Peter, Björn Selent, Matthias B. Weinschenk, Ulrich Rist, Markus J. Kloker

      Pages 229-242

   3. Towards a Direct Numerical Simulation of Primary Jet Breakup with Evaporation

      • Jonathan Reutzsch, Moritz Ertl, Martina Baggio, Adrian Seck, Bernhard Weigand

      Pages 243-257

This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2018. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance.

The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

• computational science and engineering
• high performance computing
• modeling
• simulation
• vector supercomputers

• Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

  Wolfgang E. Nagel

• Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

  Dietmar H. Kröner

• Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

  Michael M. Resch

Policies and ethics