High performance computing in science and engineering, Munich 2004 : Transactions of the Second Joint HLRB and KONWIHR Status and Result Workshop, March 2-3, 2004, Technical Universitiy of Munich, Germany and Leibniz-Rechenzentrum Munich, Germany

Leading-edge research groups in the field of scientific computing present their outstanding projects using the High Performance Computer in Bavaria (HLRB), Hitachi SR8000-F1, one of the top-level supercomputers for academic research in Germany. The projects address modelling and simulation in the disciplines Biosciences, Chemistry, Chemical Physics, Solid-State Physics, High-Energy Physics, Astrophysics, Geophysics, Computational Fluid Dynamics, and Computer Science. The authors describe their scientific background, their resource requirements with respect to top-level supercomputers, and their methods for efficient utilization of the costly high-performance computing power. Contributions of interdisciplinary research projects that have been supported by the Competence Network for Scientific High Performance Computing in Bavaria (KONWIHR) complete the broad range of supercomputer research and applications covered by this volume. Performance of Scientific Applications on Modern Supercomputers....Pages 3-25 A Lightweight Dynamic Application Monitor for SMP Clusters....Pages 27-36 gridlib — A Parallel, Object-oriented Framework for Hierarchical-hybrid Grid Structures in Technical Simulation and Scientific Visualization....Pages 37-49 Preface....Pages 51-52 Fully Three-Dimensional Coupling of Fluid and Thin-Walled Structures....Pages 53-61 Efficiency of Lattice Boltzmann Codes as Moderate Reynolds Number Turbulence Solvers....Pages 63-76 Testing of Closure Assumption for Fully Developed Turbulent Channel Flow with the Aid of a Lattice Boltzmann Simulation....Pages 77-91 High-Performance Computing in Turbulence Research: Separated Flow Past an Airfoil at High Angle of Attack....Pages 93-105 DNS of Passive Scalar Transport in Turbulent Supersonic Channel Flow....Pages 107-117 A Coupled DNS/Monte-Carlo Solver for Dilute Suspensions of Brownian Fibres in Turbulent Channel Flow....Pages 119-131 Large-Eddy-Simulation of an Airfoil at Re = 20000 Using Cartesian Grids....Pages 133-143 Interactive CFD Simulation by Coupling Supercomputers with Virtual Reality....Pages 145-155 Boundary Layer Separation Influenced by Free-Stream Disturbances....Pages 157-167 parpp3d++ - A Parallel HPC Code for the Incompressible Nonstationary Navier-Stokes Equations....Pages 169-177 Flow Induced Noise Computation on Hitachi SR8000-F1....Pages 179-186 Preface....Pages 187-188 Theoretical Studies of Vanadium Complexes: Reactivities and 51 V NMR Chemical Shifts in Solution....Pages 189-198 Ab-Initio Molecular Dynamics Simulations of Hydrous Silicate Systems....Pages 199-209 Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases....Pages 211-223 Multi Dimensional Quantum Dynamics....Pages 225-236 QM/MM Simulation of the First Step of Vision....Pages 237-243 Computer Simulations of Enzyme Reaction Mechanisms: Simulation of Protein Spectra....Pages 245-259 Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three-Dimensional Chemical Structures....Pages 261-271 A Fast Program for Phylogenetic Tree Inference with Maximum Likelihood....Pages 273-283 Preface....Pages 285-288 Phasediagram and Scaling Properties of the Projected SO(5) Model in Three Dimensions....Pages 289-300 Electron-Spin Interaction in High-T c Superconductors....Pages 301-308 DCA for the 2 D Hubbard Model at T → 0....Pages 309-318 Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals....Pages 319-328 Planar Helium under Electromagnetic Driving....Pages 329-338 DMRG Investigation of Stripe Formation in Doped Hubbard Ladders....Pages 339-347 DNA Base Properties from First Principles Plane-Wave Calculations....Pages 349-361 Monte Carlo Studies of Connectivity Disorder....Pages 363-373 Structure, Energetics and Properties of Fe 3 O 4 (001) from First Principles....Pages 375-381 Preface....Pages 383-384 Optimizing the Hybrid Monte Carlo Algorithm on the Hitachi SR8000....Pages 385-393 Towards a Converged 4 He Scattering Calculation....Pages 395-399 Heavy Quark Physics on Large Lattices....Pages 401-407 Quantum Chromodynamics with Chiral Quarks....Pages 409-418 Ultra-relativistic Plasma Shell Collisions in Pulsar Magnetospheres and γ -ray Bursts....Pages 419-430 Simulation of Solar Magneto-Convection....Pages 431-441 Preface....Pages 443-443 Computational Elastic Wave Propagation: Advances in Global and Regional Seismology....Pages 445-458