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High Performance Computing in Science & Engineering 2007

The 10th Results and Review Workshop of the HLRS, October 4-5, 2007
at the High Performance Computing Center Stuttgart, Allmandring 30, 70569 Stuttgart

Agenda

Thursday, October 4th, 2007

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

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

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

9:20 Laminar-Turbulent Transition in a Laminar Separation Bubble: Influence of Disturbance Amplitude on Bubble Size and Bursting
Olaf Marxen
Center for Turbulence Research, Stanford University

9:40 Direct numerical simulation on the influence of the nozzle design for water sheets emerged at moderate Reynolds numbers
Wolfgang Sander and Bernhard Weigand
Institut für Thermodynamik der Luft- und Raumfahrt (ITLR), Universität Stuttgart

10:00 Numerical Characterization of the Non-Reacting Flow in a Swirled Gasturbine Model Combustor
A. Widenhorn, B. Noll, M. Stöhr, M. Aigner
Institut für Verbrennungstechnik, Deutsches Zentrum für Luft- und Raumfahrt

10:20 Break

Session 2: Solid State Physics
Chairman: Prof. Dr. Wolfgang E. Nagel, TU Dresden

10:40 Simulations of Strongly Correlated Quantum Systems out of Equilibrium
Manmana, Rodriguez, Wessel, and Muramatsu
Institut für Theoretische Physik III, Universität Stuttgart

11:00 Computer Simulations of Soft Matter- and Nano-Systems
Peter Nielaba et al.
Physics Department, University of Konstanz

11:20 Signal transport in and conductance of correlated nanostructures
Peter Schmitteckert
Institut für Theorie der Kondensierten Materie, Universität Karlsruhe

11:40 Ab initio Simulations of PbTe-CdTe Nanostructures
R. Leitsmann and F. Bechstedt
Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena

12:00 Lunch

Session 3: Chemistry & CFD
Chairman: Prof. Dr. Christoph van Wüllen, Technische Universität Kaiserslautern & Prof. Dr.-Ing. S. Wagner, Universität Stuttgart

12:40 DFT modelling of oxygen adsorption on CoCr surfaces
Janina Zimmermann, Lucio Colombi Ciacchi
izbs, University of Karlsruhe and Fraunhofer Institut fuer Werkstoffmechanik, Freiburg

13:00 Optomechanical Switching of Azobenzene
M. Konopka, N. L. Doltsinis, D. Marx, and I. Stich
Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum

13:20 Direct Numerical Simulation of Turbulent Flow Over Dimples - Code Optimization for NEC SX-8 plus Flow Results
M. Breuer et al.
Institute of Fluid Mechanics, University of Erlangen-Nürnberg

13:40 Direct Numerical Simulation of an Serrated Nozzle End for Jet-Noise Reduction
A. Babucke and M. Kloker and U. Rist
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

14:00 Analysis of turbulent structures in a Czochralski system using DNS and LES predictions
A. Raufeisen, M. Breuer, T. Botsch, and A. Delgado
FB Verfahrenstechnik, FH Nürnberg

14:20 Break

14:40 Poster Session
Chairman: Prof. Dr. Christoph van Wüllen, Technische Universität Kaiserslautern

Toward conquering the parameter space of gravitational wave signals from black hole coalescence
B. Bruegmann, J. Gonzalez, M. Hannam, S. Husa, U. Sperhake, I. Christadler
Theoretische Physik, Universitaet Jena

Structural Transitions in Colloidal Suspensions
Martin Hecht and Jens Harting
Institut für Computerphysik, Universität Stuttgart

AESSII: Atomic and Electronic Structure of Silicon-Insulator Interfaces
Rebecca Janisch, Alberto Martinez-Limia, Philipp Plänitz, Christian V. Radehaus
Electrical Engineering, Chemnitz University of Technology

The structure of Ti-Si-N superhard nanocomposite coatings: ab initio study
Xuejie Liu, Bernhard Gottwald, Yu Jia, Changqing Wang, Engelbert Westkämper *
IFF, Uni. Stuttgart

Green chemistry from supercomputers: Car--Parrinello simulations of emim-chloroaluminates ionic liquids
B. Kirchner and Ari. P. Seitsonen
Physical and theoretical chemistry, Theoretical chemistry

Comparison of the Insertation of Watson-Crick and Missmatched Base Paars in DNA Polymerase I
Thomas E. Exner
Fachbereich Chemie, Universität Konstanz

Shared Memory parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer
Michael Brill, Oriol Vendrell, Fabien Gatti, Hans-Dieter Meyer
Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg

Simulations of Premixed Swirling Flames Using a Hybid Finite Volume/Transport PDF Approach
Stefan Lipp and Ulrich Maas
Institute for Technical Thermodynamics, Karlsruhe University

Assumed PDF Modeling of Turbulence Chemistry Interaction in Scramjet Combustors
Markus Kindler, Peter Gerlinger and Manfred Aigner
Institut für Verbrennungstechnik der Luft- und Raumfahrt, Universität Stuttgart

Direct Numerical Simulation of a Round Jet into a Crossflow - Analysis and Required Resources
J.A. Denev and J. Fröhlich and H. Bockhorn
Technical Chemistry and Polymerchemistry, University of Karlsruhe (TH)

Transport of heavy spherical particles in horizontal channel flow
M. Uhlmann, J. Fröhlich
Institute for Fluid Mechanics, Techical University of Dresden

LES with moving meshes on a rapid compression machine
Magagnato, Gabi, Heidenreich, Velji, Spicher
Fachgebiet Strömungsmaschinen, Universität Karlsruhe

On implementing the hybrid particle-level-set method on supercomputers for two-phase flow simulations
D. Gaudlitz, N.A. Adams
Lehrstuhl für Aerodynamik, Technische Universität München

Simulations of sheared microemulsions and binary fluids
Jens Harting and Giovanni Giupponi
Institut für Computerphysik, Universität Stuttgart

Trimmed Simulation of a Full Helicopter Configuration Using Fluid-Structure Coupling
Dietz, M., Kessler, M., Krämer, E.
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

FEAST: Development of HPC technologies for FEM applications
Ch. Becker, S. Buijssen, S. Turek
Institut für Angewandte Mathematik und Numerik, Universität Dortmund

High Performance computing and discrete dislocation dynamics: Plasticity of micro meter sized specimens
J. Senger, D. Weygand, P. Gumbsch
Institut für Zuverlässigkeit von Bauteilen und Systemen, Universität Karlsruhe

Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea
Thorsten Schnabel, Bernhard Eckl, Yow-Lin Huang, Jadran Vrabec, Hans Hasse
Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart

Numerical Simulation of Human Radiation Heat Transfer using a mathematical model of human physiology and Computational Fluid Dynamics
Yousaf R., and Fiala D.
fbta, University of Karlsruhe

15:40 Poster Exhibit

16:10 Poster Discussion

17:00 Guided Tour I – HLRS Supercomputer Facilities & Virtual Reality

18:00 Guided Tour II – HLRS Supercomputer Facilities & Virtual Reality

19:30 Workshop Dinner

Friday, October 5th, 2007

Session 4: Climate Research & Bioinformatics
Chairman: Prof. Dr. Christoph Kottmeier, Universität Karlsruhe

9:00 Global Long-Term MIPAS Processing
M. Kiefer, U. Grabowski, H. Fischer
Institut für Meteorologie und Klimaforschung, Universität Karlsruhe

9:20 Modelling the Regional Climate of Southwest Germany: Sensitivity to Simulation Setup
C. Meissner, G. Schädler
Institue for Meteorology and Climate Research, Karlsruhe Research Centre

9:40 OpenMP Parallelization of the METRAS meteorology model: Application to the America's Cup
W. Augustin, V. Heuveline, G. Meschkat, K.-H. Schlünzen, G. Schroeder
Rechenzentrum, Universität Karlsruhe (TH)

10:00 Large-scale simulation of neuronal networks in three dimensions (3D)
Alexander Wanner, Jens Eberhard
Simulation in Technology, University of Heidelberg

10:20 Break

Session 5: Physics & Reacting Flows
Chairman: Prof. Dr. Dietmar Kröner, Universität Freiburg

10:40 The SuperN-Project: Current progress in modelling core collapse supernovae
A. Marek, K. Kifonidis, H.-Th. Janka, B. Müller
Max-Planck-Institut für Astrophysik, Max-Planck Gesellschaft

11:00 Massless four-loop integrals and the total cross section in $e^+$ $e^-$ annihilation
J.H. Kühn, M. Steinhauser, M. Tentyukov
Institut für Theoretische Teilchenphysik, Universität Karlsruhe

11:20 Ignition of droplets in a laminar convective environment
Rainer Stauch and Ulrich Maas
Institute for Technical Thermodynamics, Karlsruhe University

11:40 Computations of premixed turbulent flames
Lecanu, Mehravaran, Fröhlich, Bockhhorn, Thévenin
Institut für Strömungsmechanik, Technische Universität Dresden

12:00 Lunch

Session 6: Miscellaneous topics, Structural Mechanics & Computer Science
Chairman: N.N.

12:40 Modeling elastic and poroelastic wave propagation in complex geological structures
Fabian Wenzlau; Tian Xia; Tobias M. Müller
Geophysikalisches Institut, Universität Karlsruhe (TH)

13:00 Whole-Mantle Convection, Continent Generation, and Preservation of Geochemical
Uwe Walzer, Roland Hendel, John Baumgardner
Institut für Geowissenschaften, Friedrich-Schiller-Universität Jena

13:20 Adaptive analysis of bifurcation points of shell structures
E. Ewert, K. Schweizerhof
Institut fuer Mechanik, Universitaet Karlsruhe

13:40 Parallel Finite Element Methods with Weighted Linear B-Splines
K. Höllig, J. Hörner, M. Pfeil
IMNG, Universität Stuttgart

14:00 Break

Session 7: CFD
Chairman: Prof. Dr.-Ing. S. Wagner, Universität Stuttgart

14:20 Aeroacoustic Prediction of Jet and Slat Noise
E. Gröschel, D. König, S. Koh, W. Schröder and M. Meinke
Aerodynamisches Institut, RWTH Aachen

14:40 Investigation of the turbulent flow separation from an axisymmetric hill
Manuel Garcia-Villalba and Wolfgang Rodi
Institut für Hydromechanik, Universität Karlsruhe

15:00 DNS of heat transfer from a flat plate affected by free-stream fluctuations
J.G. Wissink and W. Rodi
Institute for Hydromechanics, University of Karlsruhe

15:20 Numerical Investigation of Hypersonic Intake Flows
Martin Krause, Prof. Josef Ballmann
Lehr- und Forschungsgebiet fuer Mechanik, RWTH Aachen University

15:40 Awarding of Golden Spikes of HLRS

16:00 End