High Performance Computing in Science and Engineering, Munich 2002: Transactions of the First Joint Hlrb and Konwihr Status and Result Workshop, October 10-11, 2002, Technical University of Munich, Germany

by Wagner, Siegfried; Hanke, Werner; Bode, Arndt; Durst, Franz

• ISBN13: 9783540004745
• ISBN10: 3540004742
• Format: Hardcover
• Copyright: 2003-08-01
• Publisher: Springer Verlag

Summary

This volume presents a selection of reports from scientific projects requiring high end computing resources on the Hitachi SR8000-F1 supercomputer operated by Leibniz Computing Center in Munich. All reports were presented at the joint HLRB and KONWHIR workshop at the Technical University of Munich in October 2002. The following areas of scientific research are covered: Applied Mathematics, Biosciences, Chemistry, Computational Fluid Dynamics, Cosmology, Geosciences, High-Energy Physics, Informatics, Nuclear Physics, Solid-State Physics. Moreover, projects from interdisciplinary research within the KONWIHR framework (Competence Network for Scientific High Performance Computing in Bavaria) are also included. Each report summarizes its scientific background and discusses the results with special consideration of the quantity and quality of Hitachi SR8000 resources needed to complete the research.

Table of Contents

Part I High Performance Systems
TeraFlops Computing with the Hitachi SR8000-F1: From Vision to Reality	3	(8)
Reinhold Bader
Matthias Brehm
Ralf Ebner
Helmut Heller
Ludger Palm
Frank Wagner
Part II Computational Fluid Dynamics
Preface	9	(2)
Rolf Rannacher
Numerical Prediction of Deformations and Oscillations of Wind-Exposed Structures	11	(10)
Markus Gluck
Michael Brewer
Franz Durst
Ansgar Halfmann
Ernst Rank
Large-Eddy and Detached-Eddy Simulation of the Flow Around High-Lift Configurations	21	(22)
Michael Breuer
Nikola Jovicic
K. Mazaev
Direct Simulation with the Lattice Boltzmann Code BEST of Developed Turbulence in Channel Flows	43	(16)
Peter Lammers
Kamen N. Beronov
Gunther Brenner
Franz Durst
DNS of Homogeneous Shear Flow and Data Analysis for the Development of a Four-Equation Turbulence Model	59	(12)
Johannes Kreuzinger
Rainer Friedrich
Large-Eddy Simulations of High Reynolds Number Flow Around a Circular Cylinder	71	(10)
Frederic Tremblay
Michael Manhart
Rainer Friedrich
Numerical Simulation of Passively Controlled Turbulent Flows over Sharp-Edged and Smoothly Contoured Backward-Facing Steps	81	(10)
Jens Neumann
Hans Wengle
Parallel Single- and Multiphase CFD-Applications Using Lattice Boltzmann Methods	91	(14)
Manuel Schulz
Jonas Tolke
Manfred Krafczyk
Ernst Rank
Models of Type la Supernova Explosions	105	(8)
Jens Carsten Niemeyer
Martin Reinecke
Wolfgang Hillebrandt
Direct Numerical Simulation of Boundary Layer Separation along a Curved Wall with Oscillating Oncoming Flow	113	(14)
Jan Wissink
Wolfgang Rodi
Part III Biosciences
Preface	125	(2)
Kurt Binder
QM/MM Study of Rhodopsin	127	(8)
Ute F. Rohrig
Christel Nonnenberg
Irmgard Frank
Leonardo Guidoni
Ursula Rothlisberger
Simulation of Neuronal Map Formation in the Primary Visual Cortex	135	(10)
Joachim Noll
Oliver G. Wenisch
J. Leo van Hemmen
Part IV Chemistry
Preface	143	(2)
Walter Thiel
A User-Oriented Set of Quantum Chemical Benchmarks	145	(18)
Ludger Palm
Frank Brechtefeld
Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors	163	(14)
Johannes Neugebauer
Markus Reiher
Bernd A. Hess
Ruthenium Dioxide, a Versatile Oxidation Catalyst: First Principles Analysis	177	(12)
Ari P. Seitsonen
Herbert Over
Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution	189	(18)
Michael Buhl
Frank T. Mauschick
Rachel Schurhammer
Part V Solid-State Physics
Preface	201	(6)
Werner Hanke
Large Scale Car-Parrinello Simulation of Fully Hydrated DNA	207	(10)
Francesco Luigi Gervasio
Paolo Carloni
Michele Parrinello
Metal-Insulator Transitions and Realistic Modelling of Correlated Electron Systems	217	(10)
Georg Keller
Dieter Vollhardt
Karsten Held
Volker Eyert
Vladimir I. Anisimov
Monte Carlo Studies of Three-Dimensional Bond-Diluted Ferromagnets	227	(12)
Pierre E. Berche
Christophe Chatelain
Bertrand Berche
Wolfhard Janke
Microwave lonisation of Non-Hydrogenic Alkali Rydberg States	239	(10)
Andreas Krug
Andreas Buchleitner
Density-Functional Calculation and Inelastic Neutron Scattering of Structural and Dynamical Properties in Fluoride Crystals	249	(10)
Karin Schmalzl
Dieter Strauch
H. Schober
Bruno Dorner
A. Ivanov
Optical Response of Semiconductor Surfaces and Molecules Calculated from First Principles	259	(10)
W. Gero Schmidt
Martin Preuβ
Patrick H. Hahn
Kaori Seino
Friedhelm Bechstedt
Phase Fluctuations and the Role of Electron Phonon Coupling in High-Tc Superconductors	269	(20)
Thomas Eckl
Zhong-Bing Huang
Werner Hanke
Enrico Arrigoni
The Cluster-Perturbation-Theory and its Application to Strongly-Correlated Materials	289	(18)
Christopher Dahnken
Enrico Arrigoni
Werner Hanke
Marc G. Zacher
Robert Eder
Object-Oriented C++ Class Library for Many Body Physics on Finite Lattices and a First Application to High-Temperature Superconductivity	307	(20)
Ansgar Dorneich
Martin Jostingmeier
Enrico Arrigoni
Christopher Dahnken
Thomas Eckl
Werner Hanke
Shou Cheng Zhang
Matthias Troyer
From Fermi Liquid to Non-Fermi Liquid Physics -- Influence of Non-Local Fluctuations in Low-Dimensional Fermion Systems	327	(12)
Thomas Pruschke
Thomas Maier
Mark Jarrell
One-Dimensional Electron-Phonon Systems: Mott- Versus Peierls-Insulators	339	(14)
Holger Fehske
Gerhard Wellein
Arno P. Kampf
Michael Sekania
Georg Hager
Alexander WeiBe
Helmut Biittner
Alan R. Bishop
Part VI Geophysics
Preface	351	(2)
Werner Hanke
3-D Seismic Wave Propagation on a Global and Regional Scale: Earthquakes, Fault Zones, Volcanoes	353	(14)
Heiner Igel
Gilbert Brietzke
Michael Ewald
Miko Fohrmann
Gunnar Jahnke
Tarje
Nissen-Meyer
Johannes Ripperger
Max Strasser
Markus Treml
Guoquan Wang
Part VII Fundamental Physics
Preface	363	(4)
Bengt Petersson
Simulation of QCD with Dynamical Quarks	367	(12)
Gerrit Schierholz
Quantum Chromodynamics with Chiral Quarks	379	(10)
Christof Gattringer
Meinulf Gockeler
Peter Hasenfratz
Simon Hauswirth
Kieran Holland
Thomas Jorg
Christian B. Lang
Ferenc Niedermayer
Paul E. L. Rakow
Stefan Schaefer
Andreas Schafer
Three-Nucleon Force in the 4He Scattering System	389	(10)
Hartmut M. Hofmann
Gerald M. Hale
Simulations of the Local Universe	399	(12)
Stefan Gottlober
Anatoly Klypin
Andrey Kravtsov
Yehuda Hoffman
Andreas Faltenbacher
The Free Electron Maser in Pulsar Magnetospheres	411	(14)
Rudiger Schopper
Christoph Nodes
Hartmut Ruhl
Thomas A. Kunzl
Harald Lesch
Part VIII Computer Science
Preface	423	(2)
Christoph Zenger
Pseudo-Vectorization and RISC Optimization Techniques for the Hitachi SR8000 Architecture	425	(18)
Georg Hager
Frank Deserno
Gerhard Wellein
Automatic Performance Analysis on Hitachi SR8000	443	(10)
Michael Gerndt
Andreas Schmidt
Martin Schulz
Roland Wismuller
Adapting PAxML to the Hitachi SR8000-F1 Supercomputer	453	(14)
Alexandros P. Stamatakis
Thomas Ludwig
Harald Meier
Load Balancing for Spatial-Grid-Based Parallel Numeric Simulations on Clusters of SMPs -- A Case Study from an Industrial CFD Simulation	467	(16)
Huaien Gao
Andreas Schmidt
Amitava Gupta
Peter Luksch
Gerhard Kahl
Scientific Progress in the Par-EXPDE-Project	483	(10)
Alexander Linke
Christoph Pflaum
Ben Bergen
gridlib --- A Parallel, Object-Oriented Framework for Hierarchical-Hybrid Grid Structures in Technical Simulation and Scientific Visualization	493
Peter Kipfer
Frank Hulsemann
Stefan Meinlschmidt
Ben Bergen
Gunther Greiner
Ulrich Rude