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High Performance Computing in Science & Engineering 2005

The 8th Results and Review Workshop of the HLRS, October 13-14, 2005
at the High Performance Computing Center Stuttgart, Allmandring 30, 70569 Stuttgart

Agenda

Thursday, October 13th, 2005

9:00 Welcome
Prof. Dr.-Ing. Michael Resch (Director of HLRS)

9:10 Opening
Prof. Dr. Wolfgang Nagel (Chairman of the Steering Committee of HLRS)

Session 1: CFD
Chairman: Prof. Dr.-Ing. Siegfried Wagner, Universität Stuttgart

9:25 Direct Numerical Simulation of Non-Linear Transitional Stages in an Experimentally Investigated Laminar Separation Bubble
Olaf Marxen and Ulrich Rist
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

9:50 Instabilities in hypersonic boundary layers under the influence of high-temperature gas effects
Christian Stemmer, Nikolaus A. Adams
Institut für Strömungsmechanik, Technische Universität Dresden

10:15 Break

Session 2: CFD
Chairman: Prof. Dr.-Ing. Siegfried Wagner, Universität Stuttgart

10:45 Direct Numerical Simulation of Breakup Phenomena in Liquid Jets and of Colliding Raindrops
Wolfgang Sander, Bernhard Weigand, Kai Jellinghaus, Klaus D. Beheng
Institute of Aerospace Thermodynamics (ITLR), University of Stuttgart

11:10 A Hybrid LES/CAA Method for Aeroacoustic Applications
Q. Zhang, T.P. Bui, W.A. El-Askary, M. Meinke, W. Schröder
Aerodynamisches Institut, RWTH Aachen

11:35 Considerations of the Biot velocity relations: Viscous finite-difference calculations in combination with flow simulations
E.H.Saenger, Y. Keehm, S.A. Shapiro
FR Geophysik, FU Berlin

12:00 Lunch

Session 3: Physics & Computer Science
Chairman: Prof. Dr. Christoph van Wüllen, Technische Universität Berlin

13:00 Simulations of Astrophysical Jets in Dense Environments
Martin Krause, Volker Gaibler, and Max Camenzind
Landessternwarte Königstuhl, Universität Heidelberg

13:25 Numerical Simulations of Host Galaxies of Gamma-Ray Bursts
Gunnlaugur Bjornsson and Stephanie Courty and Einar H. Gudmundsson
Science Institution, University of Iceland

13:50 Libraries and Methods for Parallel Particle Simulations
S. Pinkenburg, M. Hipp, S. Holtwick, S. Kunze, W. Rosenstiel, H. Ruder, C. Schaefer
WSI/TI, Technische Informatik

14:15 Break

Session 4: Solid State Physics
Chairman: Prof. Dr. Wolfgang Nagel, Technische Universität Dresden

14:45 Numerical simulations of quantum gases, magnetic, and correlated electronic systems
C. Lavalle, D. Pertot, M. Rigol, S. Wessel, A. Muramatsu
Institut fuer Theoretische Physik III, Universitaet Stuttgart

15:10 Computer Simulations of Nanostructures
P. Nielaba
Physics Department, University of Konstanz

15:35 Use of High Performance Computing in gravity field research
Austen G., Baur O., Keller W.
Geodetic Institute, Stuttgart University

16:00 Poster Session
Chairman: Prof. Dr. Wolfgang Nagel, Technische Universität Dresden

Electron-doping evolution of the quasiparticle band of the cuprates
C. Dahnken, M. Potthoff, E. Arrigoni, W. Hanke
Lehrstuhl Theoretische Physik 1, Institut für Theoretische Physik & Astrophysik, Universität Würzburg

Large-Scale Simulations for Understanding Surface Optical Spectra
W.G. Schmidt, A. Hermann, F. Fuchs, and M. Preuss
Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena

Computational Chemistry
Ralf Tonner and Gernot Frenking
FB Chemie, AK Frenking, Philipps-Universität Marburg

MODELING AND ANALYSIS OF THE DYNAMIC EVOLUTION OF INNER RADIAL HUMPS IN THE CONCENTRATION OF A SINGLE ANALYTE IN THE ADSORBED PHASE IN CHARGED POROUS ADSORBENT PARTICLES
Brian A. Grimes
Institute for Inorganic Chemistry and Analytical Chemistry, University of Mainz

Numerical investigation of the VKI turbine blade by Large Eddy Simulation
Franco Magagnato, Jaroslaw Rachwalski, Martin Gabi
Fachgebiet Strömungsmaschinen, Universität Karlsruhe (TH)

Using Dynamic Mesh Models to Simulate Electrostatic Spray-painting
Q. Ye
Institut für Industrielle Fertigung und Fabrikbetrieb, University of Suttgart

LES of shock wave / turbulent boundary layer interaction
M.S. Loginov N.A. Adams A.A. Zheltovodov
Institute of Aerodynamics, Technical university of munich

Detailed Combustion and Steamside Simulation of Fossil-fuel Fired Utility Boilers
Schnell, Dieter, Scheffknecht
Verfahrenstechnik und Dampfkesselwesen, Universität Stuttgart

Plateness of the oceanic lithosphere and the thermal evolution of the Earth's mantle
U. Walzer, R. Hendel, J. Baumgardner
Institut fuer Geowissenschaften, Universitaet Jena

Benchmarking MPI one-sided communication with SKaMPI-5
W. Augustin, M.-O. Straub, Th. Worsch
IAKS, Universität Karlsruhe

16:50 Poster Exhibit

17:20 Poster Discussion

20:00 Workshop Dinner

Friday, October 14th, 2005

Session 5: Chemistry
Chairman: Prof. Dr. Christoph van Wüllen, Technische Universität Berlin

9:00 Quantum mechanical studies of boron clustering in silicon -- closing report
Péter Deák, Ádám Gali, Peter Pichler
Lehrstuhl für Elektronische Bauelemente, Universität Erlangen-Nürnberg

9:25 Ionic liquids from AlCl3
Barbara Kirchner, Ari Paavo Seitsonen, Jürg Hutter and B.A. Hess
Lehrstuhl für Theoretische Chemie, Universität Bonn

9:50 Molecular Modeling of Hydrogen Bonding Fluids
Thorsten Schnabel, Jadran Vrabec, Hans Hasse
Institut für Technische Thermodynamic und Thermische Verfahrenstechnik, Universität Stuttgart

10:15 Break

Session 6: CFD
Chairman: Prof. Dr.-Ing. S. Wagner, Universität Stuttgart

10:45 Numerical simulation of maneuvering combat aircraft
Andreas Schütte, Gunnar Einarsson, Britta Schöning, Axel Raichle, Wulf Mönnich, Thomas
Institut für Aerodynamik und Strömungstechnik, DLR

11:10 Advanced Rotary Wing Aerodynamics
M.Dietz, M.Kessler, E.Krämer
Institut für Aero-und Gasdynamik, Universität Stuttgart

11:35 Time-Accurate versus Actuator Disk Simulations of Complete Helicopters
Walid Khier
Institute of Aerodynamics and Flow Technology, Deutsches Zentrum fuer Luft- und Raumfahrt (DLR) - German Aerospace Center (DLR)

12:00 Awarding of Golden Spikes of HLRS

12:15 Lunch

13:30 Tutorial: NEC SX-8 - Advanced Features of SX-8 at HLRS, Operating and Scheduling Policies
Frederic Svensson (NEC), Thomas Beisel (HLRS)
The material will cover the new features of the SX-8 and a more detailed picture of the usage and installation at HLRS. Vectorization will be a part of the presentation, but limited to more advanced topics. With the scale of the new system parallelization have become an important topic. The presentation will cover basic rules of parallelization and SX specific parallelization information. Also methods for improving MPI and SMP parallelization will be discussed.

15:30 End