High Performance Computing in Science and Engineering, Munich 2004

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 and Tools.
Performance of Scientific Applications on Modern Supercomputers.
A Lightweight Dynamic Application Monitor for SMP Clusters.
gridlib - A Parallel, Object-oriented Framework for Hierarchical-hybrid Grid Structures in Technical Simulation and Scientific Visualization.
Computational Fluid Dynamics.
Preface.
Fully Three-Dimensional Coupling of Fluid and Thin-Walled Structures.
Efficiency of Lattice Boltzmann Codes as Moderate Reynolds Number Turbulence Solvers.
Testing of Closure Assumption for Fully Developed Turbulent Channel Flow with the Aid of a Lattice Boltzmann Simulation.
High-Performance Computing in Turbulence Research: Separated Flow Past an Airfoil at High Angle of Attack.
DNS of Passive Scalar Transport in Turbulent Supersonic Channel Flow.
A Coupled DNS/Monte-Carlo Solver for Dilute Suspensions of Brownian Fibres in Turbulent Channel Flow.
Large-Eddy-Simulation of an Airfoil at Re = 20000 Using Cartesian Grids.
Interactive CFD Simulation by Coupling Supercomputers with Virtual Reality.
Boundary Layer Separation Influenced by Free-Stream Disturbances.
parpp3d++ - A Parallel HPC Code for the Incompressible Nonstationary Navier-Stokes Equations.
Flow Induced Noise Computation on Hitachi SR8000-F1.
Chemistry and Biosciences.
Preface.
Theoretical Studies of Vanadium Complexes: Reactivities and 51V NMR Chemical Shifts in Solution.
Ab-Initio Molecular Dynamics Simulations of Hydrous Silicate Systems.
Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases.
Multi Dimensional Quantum Dynamics.
QM/MM Simulation of the First Step of Vision.
Computer Simulations of Enzyme Reaction Mechanisms: Simulation of Protein Spectra.
Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three-Dimensional Chemical Structures.
A Fast Program for Phylogenetic Tree Inference with Maximum Likelihood.
Solid-State Physics.
Preface.
Phasediagram and Scaling Properties of the Projected SO(5) Model in Three Dimensions.
Electron-Spin Interaction in High-Tc Superconductors.
DCA for the 2D Hubbard Model at T ? 0.
Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals.
Planar Helium under Electromagnetic Driving.
DMRG Investigation of Stripe Formation in Doped Hubbard Ladders.
DNA Base Properties from First Principles Plane-Wave Calculations.
Monte Carlo Studies of Connectivity Disorder.
Structure, Energetics and Properties of Fe3O4(001) from First Principles.
Fundamental Physics and Astrophysics.
Preface.
Optimizing the Hybrid Monte Carlo Algorithm on the Hitachi SR8000.
Towards a Converged 4He Scattering Calculation.
Heavy Quark Physics on Large Lattices.
Quantum Chromodynamics with Chiral Quarks.
Ultra-relativistic Plasma Shell Collisions in Pulsar Magnetospheres and ?-ray Bursts.
Simulation of Solar Magneto-Convection.
Geophysics.
Preface.
Computational Elastic Wave Propagation: Advances in Global and Regional Seismology.