High Performance Computing in Science and Engineering '09, 2010
Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2009

At the end of the year 2008, we have seen a strategic step towards a funct- ning HPC infrastructure on Tier-0 level in Germany. Based on an agreement ( Verwaltungsabkommen“) between the Federal Ministry of Education and ” Research (BMBF) and the state ministries for research of Baden-Wurttem- ¨ berg, Bayern, and Nordrhein-Westfalen, a budget of overall 400 Million Euro had been allocated – equally shared between federal and state authorities in a ?ve year time frame – to establish the next generation of HPC systems at the Gauss Centre for Supercomputing (GCS) – consisting of the three nat- nal supercomputing centres HLRS (Stuttgart), NIC/JSC (Julich), and LRZ ¨ (Munich). As part of that strategic initiative, in May 2009 already NIC/JSC has installed the ?rst phase of the GCS HPC Tier-0 resources, an IBM Blue Gene/P with roughly 300. 000 Cores, this time in Julic ¨ h, With that, the GCS provides the most powerfulhigh-performance computing infrastructure in - rope already today. HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC systems. Over the next few years, HLRS and LRZ as the other two GCS centers will upgrade their systems accordingly. The plan is to have a Tier-0 HPC system within GCS operating at any time in this ?ve year period. Asanintermediatestep,HLRShasreplacedmostoftheirNECSX-8nodes by the NEC SX-9/12M192, a system with roughly 20 TFLOPs peak.

Physics.- Numerical Models for Emission Line Nebulae in High Redshift Radio Galaxies.- The SuperN-Project: Current Advances in Understanding Core Collapse Supernovae.- Using Computational Steering to Explore the Parameter Space of Stability in a Suspension.- Solid State Physics.- Adsorption of Cysteine on the Au(110)-surface: A Density Functional Theory Study.- Characterization of Colloidal IV-VI Semiconductor Quantum Dots.- Understanding Long-range Indirect Interactions Between Surface Adsorbed Molecules.- H Carrying Capacity by Considering Charging and Discharging Processes – Case Studies on Small Carbon- and Boron Nitride Nanotubes.- Molecular Dynamics Study of Plastic Deformation of Nanocrystalline Palladium.- Conductance of Correlated Nanostructures.- Chemistry.- How do Eigenfunctions of Douglas-Kroll Operators Behave in the Vicinity of Point-like Nuclei?.- Distributed Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method.- Development of Models for Large Molecules and Electrolytes in Solution for Process Engineering.- Reacting flows.- Numerical Characterization of a Gas Turbine Model Combustor.- Numerical Investigations of NO-Formation in Scramjet Combustors.- Large-Eddy Simulation of Lean Premixed Flames in a Model Swirl Burner.- Computational Fluid Dynamics.- Higher Order Adaptive and Parallel Simulations Including Dynamic Load Balancing with the Software Package DUNE.- Direct Numerical Simulation of Jet in Crossflow Actuators.- Laminar Heat Transfer From the Stagnation Region of a Circular Cylinder at Re=140?000.- Conditional Statistics Along Gradient Trajectories in Fluid Turbulence.- Direct Numerical Simulation of Single Gaseous Bubbles in Viscous Liquids.- Wall Heat Load in Unsteady and Pulsating Combustor Flow.- Implicit LES of Passive-Scalar Mixing in a Confined Rectangular-Jet Reactor.- Numerical Simulation of Riblet Controlled Spatial Transition.- Understanding the Dynamics and Control of a Turbulent Impinging Jet via Pulsation and Swirl Using Large Eddy Simulation.- Stability Analysis of a Coupled Helmholtz Resonator with Large Eddy Simulation.- Diffusers with Three-Dimensional Separation as Test Bed for Hybrid LES/RANS Methods.- Final Report on Project GGT0607: Lattice Boltzmann Direct Numerical Simulations of Grid-Generated Turbulence.- Application of FDEM on the Numerical Simulation of Journal Bearings with Turbulence and Inertia Effects.- Numerical Analysis of Transition Effects in 3D Hypersonic Intake Flows.- Preinvestigations of a Redesigned HIRENASD Wing Model in Preparation for New Aero-Structural Dynamic Experiments in ETW.- Transport and Climate.- Modelling Regional Climate Change in Southwest Germany.- Modelling Convection over West Africa.- Miscellaneous Topics.- Molecular Modeling of Hydrogen Bonding Fluids: Vapor-Liquid Coexistence and Interfacial Properties.- Towards a Dynamical Model of Mars’ Evolution.- Computational Considerations for Satellite-Based Geopotential Recovery.- Simulative Analysis of Vehicle-to-X Communication considering Traffic Safety and Efficiency.- Modelling Structural Failure with Finite Element Analysis of Controlled Demolition of Buildings by Explosives Using LS-DYNA.