High Performance Computing in Science and Engineering ’03: Transactions of the High Performance Computing Center Stuttgart (HLRS) 2003

Prof. Dr. Egon Krause Aerodynamisches Institut RWTH Aachen Wullnerstr. zw. 5 u. 7, D-52062 Aachen Prof. Dr. Willi Jager Interdisziplinares Zentrum fur Wissenschaftliches Rechnen Universitat Heidelberg 1m Neuenheimer Feld 368, D-69120 Heidelberg Prof. Dr. Michael Resch Hi::ichstleistungsrechenzentrum Stuttgart Allmandring 30, D-70550 Stuttgart The High-Performance Computing Center Stuttgart (HLRS) underwent dra- matic changes during the last year. At the beginning of 2003 the Center was separated from the Computing Center of Stuttgart University and turned into an independent central unit of Stuttgart University. Last March the Land Baden-Wurttemberg shaped up her strategy of cooperation and formed of a new Center of Competence in High-Performance Computing in Baden- Wurttemberg by aS80ciating HLR Stuttgart with the SSC Karlsruhe. At the present time the HLRS is preparing its decision for a new computer system to be planned to be operative in 2005. A safe decision is difficult to arrive at since the offers of the vendors of high-performance computers are continuously and rather rapidly changing. At the lower end the microprocessor based systems are attacked by clusters ofPCs. The superior price-performance VI Preface ratio makes such rather inexpensive systems attractive for a variety of appli- cations, most of which are latency bound. At the upper end microprocessor based systems are pressured by vector-based systems. The latter have seen a revival nourishing on the success and political impact of the earth simulator project.

Table of Contents:
Earth Sciences.- High-Resolution Studies of Transport Processes in the Atmospheric Boundary Layer Using the Synergy of Large Eddy Simulation and Measurements of Advanced Lidar Systems.- High Resolution Climate Change Simulation for Central Europe.- Water on Mars.- Viscosity Stratification and a 3-D Compressible Spherical Shell Model of Mantle Evolution.- Physics.- Collisional Dynamics of Black Holes, Star Clusters and Galactic Nuclei.- Formation and Propagation of Jets Around Compact Objects.- Large Scale Simulations of Jets in Dense and Magnetised Environments.- Crack Propagation in Icosahedral Model Quasicrystals.- Structure and Spectrum of Poly-Porphyrin.- How Do Droplets Depend on the System Size? Droplet Condensation and Nucleation in Small Simulation Cells.- Solid State Physics.- Numerical Studies of Collective Effects in Nano-Systems.- Gas-Phase Epitaxy Grown InP(001) Surfaces From Real-Space Finite-Difference Calculations.- Amorphous Silica at Surfaces and Interfaces: Simulation Studies.- Quantum Monte-Carlo Simulations of Correlated Bosonic and Fermionic Systems.- Ab initio Simulation of Clusters: Modeling the Deposition Dynamics and the Catalytic Properties of PdN on MgO Surface F-Centers.- Reactive Flows.- DNS of Turbulent Premixed CO/H2/Air Flames.- Transition from Stationary to Rotating Bound States of Dissipative Solitons.- Computational Fluid Dynamics.- Investigation of the Flow Randomization Process in a Transitional Boundary Layer.- Numerical Simulation of 3D Unsteady Heat Transfer at Strongly Deformed Droplets at High Reynolds Numbers.- 3D Simulations of Supersonic Chemically Reacting Flows.- Numerical Investigation of Semi-Turbulent Pipe Flow.- Numerical Simulation of Forced Breakup of a Liquid Jet.- The Effect of Impinging Wakes on the Boundary Layerof a Thin-Shaped Turbine Blade.- Numerical High Lift Research II.- Prediction of the Model Deformation of a High Speed Transport Aircraft Type Wing by Direct Aeroelastic Simulation.- Rayleigh-Bénard Convection at Large Aspect Ratios.- Chemistry.- Quantum Chemical Calculations of Transition Metal Complexes.- Quantum Mechanical Studies of Boron Clustering in Silicon.- Protonation States of Methionine Aminopeptidase Studied by QM/MM Car-Parrinello Molecular Dynamics Simulations.- Molecular Transport Through Single Molecules.- Computer Science.- Towards a Holistic Understanding of the Human Genome by Determination and Integration of Its Sequential and Three-Dimensional Organization.- Efficient and Object-Oriented Libraries for Particle Simulations.- SKaMPI — Including More Complex Communication Patterns.- Performance Analysis Using the PARbench Benchmark System.