The book contains reports about the most significant projects from science and engineering of the Federal High Performance Computing Center Stuttgart (HLRS). They were carefully selected in a peer-review process and are showcases of an innovative combination of state-of-the-art modeling, novel algorithms and the use of leading-edge parallel computer technology. The projects of HLRS are using supercomputer systems operated jointly by university and industry and therefore a special emphasis has been put on the industrial relevance of results and methods.
The book contains reports about the most significant projects from science and engineering of the Federal High Performance Computing Center Stuttgart (HLRS). They were carefully selected in a peer-review process and are showcases of an innovative combination of state-of-the-art modeling, novel algorithms and the use of leading-edge parallel computer technology. The projects of HLRS are using supercomputer systems operated jointly by university and industry and therefore a special emphasis has been put on the industrial relevance of results and methods.
Physics.- Finite difference modelling of elastic wave propagation in the Earth's uppermost mantle.- Direct Simulation of Seismic Wave Propagation.- Summary of Project 11172.- Development and Astrophysical Applications of a Parallel Smoothed Particle Hydrodynamics Code with MPI.- Collisional dynamics around black hole binaries in galactic centres.- IMD - A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics.- Symmetrie diblock copolymers confined into thin films: A Monte Carlo investigation on the CRAY T3E.- Molecular Dynamics of Covalent Crystals.- Simulation of random copolymers at selective interfaces and of cross-linked polymer blends.- Towards the Limits of present-day Supercomputers: Exact Diagonalization of Strongly Correlated Electron-Phonon Systems.- The Metal-Insulator Transition in the Hubbard Model.- Vibronic studies of adsorbate-covered semiconductor surfaces with the help of HPC.- Computational Methods in Chemistry and Molecular Biology.- The multi-reference configuration interaction method on massively parallel architectures.- Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants.- High Level Quantum-Chemical Computations on the Cyclizations of Enyne Allenes.- MD Simulation of a Phospholipid Bilayer.- Three-Dimensional Organization of Chromosome Territories and the Human Cell Nucleus.- Computational Fluid Dynamics (CFD).- Parallel Computation of Interface Dynamics in Incompressible Two-Phase Flows.- Numerical Simulation of Fluid Flow and Heat Transfer in an Industrial Czochralski Melt Using a Parallel-Vector Supercomputer.- Numerical flow simulation in cylindrical geometries.- DNS of Laminar-Turbulent Transition in SeparationBubbles.- Numerical Simulation of Supersonic Hydrogen-Air Combustion.- Computation of Turbulent Flows with Separation by Coherent Structure Capturing.- Large Eddy Simulation of the Flow around a Circular Cylinder.- Direct Numerical Simulations of an Adverse Pressure Gradient Turbulent Boundary Layer on High Performance Computers.- Aeroelastic Analysis of a Helicopter Rotor in Forward Flight.- Flow with chemical reaction.- Investigation of Chemistry-Turbulence Interactions Using DNS on the Cray T3E.- Multigrid Convergence Acceleration for Non-Reactive and Reactive Flows.- Quasi-Particles in a Three-Dimensional Three-Component Reaction-Diffusion System.- Upwind Relaxation Algorithm for Re-entry Nonequilibrium Flows.- 3D Simulation of instationary turbulent flow and combustion in internal combustion engines.- Numerical prediction of load changes in a coal-fired utility boiler.- Structural Mechanics and Electrical Engineering.- Design and Application of Object Oriented Parallel Data Structures in Particle and Continuous Systems.- Computation of Electromagnetic Fields by the Method of Moments on the CRAY T3E: Iterative Solution Techniques and Large Scale Applications.- Numerical Treatment of Time Varying Magnetic Fields in Power Transformers by Using the Boundary Element Method (BEM).- Direct and Inverse Electromagnetic Scattering.- Computer Science.- Fine-Grained Multithreading on the Cray T3E.- ParGrad System: Dynamical Adaptation of the Parallelism Degree of Programs on Cray T3E.- Comparative Measurements of the Solution of PDE's on the PARAGON and the SB-PRAM.- KaHPF: Compiler generated Data Prefetching for HPF.- A Parallel Object Oriented Framework for Particle Methods.- Parallel solution of Partial Differential Equations with Adaptive Multigrid Methods onUnstructured Grids.- Coupling and Parallelization of Grid-based Numerical Simulation Software.
Physics.- Finite difference modelling of elastic wave propagation in the Earth's uppermost mantle.- Direct Simulation of Seismic Wave Propagation.- Summary of Project 11172.- Development and Astrophysical Applications of a Parallel Smoothed Particle Hydrodynamics Code with MPI.- Collisional dynamics around black hole binaries in galactic centres.- IMD - A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics.- Symmetrie diblock copolymers confined into thin films: A Monte Carlo investigation on the CRAY T3E.- Molecular Dynamics of Covalent Crystals.- Simulation of random copolymers at selective interfaces and of cross-linked polymer blends.- Towards the Limits of present-day Supercomputers: Exact Diagonalization of Strongly Correlated Electron-Phonon Systems.- The Metal-Insulator Transition in the Hubbard Model.- Vibronic studies of adsorbate-covered semiconductor surfaces with the help of HPC.- Computational Methods in Chemistry and Molecular Biology.- The multi-reference configuration interaction method on massively parallel architectures.- Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants.- High Level Quantum-Chemical Computations on the Cyclizations of Enyne Allenes.- MD Simulation of a Phospholipid Bilayer.- Three-Dimensional Organization of Chromosome Territories and the Human Cell Nucleus.- Computational Fluid Dynamics (CFD).- Parallel Computation of Interface Dynamics in Incompressible Two-Phase Flows.- Numerical Simulation of Fluid Flow and Heat Transfer in an Industrial Czochralski Melt Using a Parallel-Vector Supercomputer.- Numerical flow simulation in cylindrical geometries.- DNS of Laminar-Turbulent Transition in SeparationBubbles.- Numerical Simulation of Supersonic Hydrogen-Air Combustion.- Computation of Turbulent Flows with Separation by Coherent Structure Capturing.- Large Eddy Simulation of the Flow around a Circular Cylinder.- Direct Numerical Simulations of an Adverse Pressure Gradient Turbulent Boundary Layer on High Performance Computers.- Aeroelastic Analysis of a Helicopter Rotor in Forward Flight.- Flow with chemical reaction.- Investigation of Chemistry-Turbulence Interactions Using DNS on the Cray T3E.- Multigrid Convergence Acceleration for Non-Reactive and Reactive Flows.- Quasi-Particles in a Three-Dimensional Three-Component Reaction-Diffusion System.- Upwind Relaxation Algorithm for Re-entry Nonequilibrium Flows.- 3D Simulation of instationary turbulent flow and combustion in internal combustion engines.- Numerical prediction of load changes in a coal-fired utility boiler.- Structural Mechanics and Electrical Engineering.- Design and Application of Object Oriented Parallel Data Structures in Particle and Continuous Systems.- Computation of Electromagnetic Fields by the Method of Moments on the CRAY T3E: Iterative Solution Techniques and Large Scale Applications.- Numerical Treatment of Time Varying Magnetic Fields in Power Transformers by Using the Boundary Element Method (BEM).- Direct and Inverse Electromagnetic Scattering.- Computer Science.- Fine-Grained Multithreading on the Cray T3E.- ParGrad System: Dynamical Adaptation of the Parallelism Degree of Programs on Cray T3E.- Comparative Measurements of the Solution of PDE's on the PARAGON and the SB-PRAM.- KaHPF: Compiler generated Data Prefetching for HPF.- A Parallel Object Oriented Framework for Particle Methods.- Parallel solution of Partial Differential Equations with Adaptive Multigrid Methods onUnstructured Grids.- Coupling and Parallelization of Grid-based Numerical Simulation Software.
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