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High Performance Computing in Science & Engineering 2001

The 4th Results and Review Workshop of the HLRS, October 8-9, 2001
at the University of Stuttgart Computing Center, Allmandring 30, 70569 Stuttgart


Monday, October 8th, 2001

9:00 Opening
Prof. Dr. Egon Krause (Chairman of the Steering Committee of HLRS)

Session 1: CFD
Chairman: Prof. Dr. Egon Krause, RWTH Aachen

9:15 Parallel Computation of the Time Dependent Velocity Evolution for Stronly Deformed Droplets
M. Hase, M. Rieber, F. Graf, N. Roth and B. Weigand
ITLR, Universität Stuttgart

9:40 DNS of Active Control of Disturbances in a Blasius Boundary Layer
C. Gmelin, U. Rist, S.Wagner
Institut für Aero- und Gasdynamik, Universität Stuttgart

10:05 Statistical analysis of a turbulent adverse pressure gradient boundary layer
M. Manhart and T. Hüttl
Lehrstuhl für Fluidmechanik, Technische Universität München

10:30 Coffee Break

Session 2: CFD & Reacting Flows
Chairman: Prof. Dr. D. Kröner, Universität Freiburg

11:00 Assumed PDF Modeling with Detailed Chemistry
P. Gerlinger and M. Aigner
Institut für Verbrennungstechnik, University of Stuttgart

11:25 Direct Numerical Simulation of Spark Ignition of H2/Air Mixture in a Turbulent Flow
Wilhelmina Tsai, Dietmar Schmidt, Ulrich Maas
ITV, Universität Stuttgart

11:50 Direct Numerical Simulation of Turbulent Flame Kernels Using HPC
Marc Lange
HLRS, Universität Stuttgart

12:15 Lunch

Session 3: Solid State Physics & Structural Mechanics
Chairman: Prof. Dr. W. Hanke, Universität Würzburg

13:15 Destruction of Superfluid and Long Range Order by Impurities in Two Dimensional Systems
K. Bernardet, G. Batrouni, M. Troyer, A. Dorneich
Université de Nice-Sophia Antipolis, Institut Non-Lineaire de Nice

13:40 Density-Matrix Algorithm for Phonon Hilbert Space Reduction in the Numerical Diagonalization of Quantum Many-Body Systems
A. Weisse, G. Wellein, H. Fehske
HPC Services, Regionales Rechenzentrum Erlangen

14:05 Wave propagation in heterogeneous media
E. H. Saenger, H. Priller, C. Grosse, P. Hubral, S. A. Shapiro, T. M. Mueller, and C. Sick
Fachrichtung Geophysik, Freie Universität Berlin

14:30 Aeroelastic Response of Elastic Wings and Airfoils in Compressible Flow
Britten G., Braun C., Hesse M., Ballmann, J.
Lehr- und Forschungsgebiet für Mechanik, RWTH Aachen

14:55 Coffee Break

15:25 Poster Session I

Vortex Shedding in the Turbulent Wake of a Sphere at Subcritical Reynolds Number
M. Schmid, V. Bakic, M. Peric
TUHH, Fluiddynamik und Schiffstheorie

Euler and Navier-Stokes Solutions for Flapping Wing Propulsion
M.F. Neef and D. Hummel
Institut für Strömungsmechanik, TU Braunschweig

Simulation of Two-Phase Flow in Pipes
Tobias Giese; Eckart Laurien
IKE, University of Stuttgart

Numerical Simulation of Rotating Stall in an Axial Compressor
F. Ginter, A. Ruprecht, E. Goede
Institut für Stroemungsmechanik und Hydraulische Strömungsmaschinen, Universität Stuttgart

Simulation of bidisperse bubbly gas-liquid flows by a parallel finite-difference/front-tracking method
M.F. Göz, B. Bunner, M. Sommerfeld, G. Tryggvason
Institut für Verfahrenstechnik, Martin-Luther-Universität Halle-Wittenberg

Collisional Dynamics of Black Holes, Star Clusters and Galactic Nuclei
Hemsendorf, Baumgardt, Boily, Spurzem, Sigurdsson
Astronomisches Rechen-Institut, ARI

Phase transitions and quantum effects in systems with reduced geometry
J. Hoffmann and P. Nielaba
Physics Department (Theory), University of Konstanz

Finite difference modelling of seismic wave phenomena within the Earth's upper mantle
T. Ryberg, G. Rümpker, M. Tittgemeyer, F. Wenzel
GFZ Potsdam, GeoForschungsZentrum

Numerical Modelling of Geotechnical Boundary Value Problems
Dr. Hans Hügel
Fachgebiet Bodenmechanik und Grundbau, Universität Kaiserslautern

16:15 Poster Exhibit I

16:45 Poster Session II

Implementation of Complex Chemical Reaction Mechanisms into a 3D Furnace Simulation Code
Berreth, A., Rückert, F., Förtsch, D., Risio, B., Schnell, U., Hein, K.R.G.
Institut für Verfahrenstechnik und Dampfkesselwesen, University of Stuttgart

Detailed Simulation of Transport Processes in Reacting Multi-Species Flows Through Complex Geometries by Means of Lattice Boltzmann Methods
Thomas Zeiser, Hannjörg Hreund, Jörg Bernsdorf, Peter Lammers, Gunther Brenner, Franz Durst
Lehrstuhl für Strömungsmechanik, Universität Erlangen-Nürnberg

Single hole dynamics in correlated insulators
M. Brunner, C. Lavalle, S. Capponi, M. Feldbacher, F. Assaad and A. Muramatsu
Institut fürTheoretische Physik III, Universität Stuttgart

Impurities in a Hubbard-chain
Cosima Schuster
Institut für Physik, Universität Augsburg

Improper, Blue-shifting Hydrogen Bond Between Fluorobenzene and CHX3 (X=F,CL)
Bernhard Brutschy, Pavel Hobza
Institut f. Physikalische u. Theoretische Chemie, Universität Frankfurt/M

The individually selecting configuration interaction method on massively parallel architectures
P. Stampfuss, N. Dobrodey, W. Wenzel
Institut für Nanotechnologie, Forschungszentrum Karlsruhe

ParWave: Parallel Wavelet Video Coding
M. Feil, R. Kutil, R. Norcen, A. Uhl
Scientific Computing, Salzburg University

Compiler-Generated Vector-based Prefetching on Architectures with Distributed Memory
Matthias M. Müller
Department of Computer Science, Universität Karlsruhe

17:30 Poster Exhibit II

18:00 Poster Discussion

18:45 Break

19:30 Workshop Dinner

Tuesday, October 9th, 2001

Session 4: Physics
Chairman: Prof. Dr. H. Ruder, Universität Tübingen

9:00 Simulation of dislocations in icosahedral quasicrystals with IMD
Gunther Schaaf, Franz Gähler, Christopher Kohler, Uli Koschella, Nicoletta Resta, Johannes Roth, Christoph Rudhart, Hans-Rainer Trebin
Institut für Theoretische und Angewandte Physik, Universität Stuttgart

9:25 Propagation of Herbig-Haro jets through inhomogeneous molecular clouds
Thiele, Markus & Camenzind, Max
Landessternwarte Heidelberg

9:50 Buoyancy Driven Convection in Rotating Spherical Shells and its Dynamo Action
E. Grote, F.H. Busse and R. Simitev
Theoretische Physik IV, Universität Bayreuth

10:15 Coffee Break

Session 5: Chemistry
Chairman: Prof. Dr. B. Heß, Universität Erlangen-Nürnberg

10:45 Ab initio Molecular Dynamics Simulation of Hydrogen Fluoride at Several Thermodynamic States
M. Kreitmeir, J.J. Mortensen, H. Bertagnolli, M. Parrinello
Inst. f. Physikal. Chemie, Univ. Stuttgart

11:10 Hydrophobic solvation in liquid water via Car-Parrinello molecular dynamics
Barbara Kirchner and Dominik Marx
Lehrst. f. Theoretische Chemie Fakultät für Chemie, Ruhr-Universität Bochum

11:35 Car-Parrinello Density Functional Calculations of the Bond Rupture Process of Thiolate on Gold
D. Krüger and H. Fuchs and R. Rousseau and D. Marx and M. Parrinello
Physikalisches Institut, WWU Münster

12:00 Lunch

13:00 Tutorial Session
Grid Computing: Easy Access to Distributed Resources
Michael Resch, Matthias Müller, Edgar Gabriel
High Performance Computing Center Stuttgart (HLRS)

15:00 Coffee Break

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

15:15 Computational Study of the Flow in a 1.5 Stage Axial Turbine with Emphasis on the Interaction of Labyrinth Seal Leakage Flow and Main Flow
Anker, J. E.; Mayer, J. F.; Stetter, H.
ITSM, University of Stuttgart

15:40 Hindcasting the uptake of anthropogenic trace gases with an eddy-permitting model of the Atlantic Ocean
C. Boening, J.-O. Beismann, L. Czeschel
Institut für Meereskunde, Universität Kiel

16:05 A 3D Hydrodynamic Simulation for the Cygnus A Jet as a Prototype for High Redshift Radio Galaxies
Martin Krause & Max Camenzind
Nordinstitut, Landessternwarte

16:30 Coffee Break

Session 7: Bioinformatics & Computer Science
Chairman: Prof. Dr. C. Zenger, Technische Universität München

17:00 Computer Simulation of Protein Unfolding
Andreea Daniela Gruia, Stefan Fischer, Jeremy C. Smith
IWR, University of Heidelberg

17:25 Fast parallel particle simulations on distributed memory architectures
Hipp, Kunze, Ritt, Rosenstiel, Ruder
Technische Informatik, Universität Tübingen

17:50 High-accuracy simulation of density driven flow in porous media
Bastian, Johannsen, Lang, Wieners, Reichenberger, Wittum
IWR, Technische Simulation, Universität Heidelberg

18:15 Break

18:30 Reception
and awarding of Golden Spikes of HLRS