## High Performance Computing in Science and Engineering ’99: Transactions of the High Performance Computing Center Stuttgart (HLRS) 1999The 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. |

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### Contents

13 | |

Summary of Project 11172 | 26 |

Development and Astrophysical Applications | 52 |

A Massively Parallel Molecular Dynamics Package | 72 |

Molecular Dynamics of Covalent Crystals | 92 |

G Wellein and H Fehske | 112 |

The MetalInsulator Transition in the Hubbard Model | 130 |

Vibronic studies of adsorbatecovered semiconductor surfaces | 149 |

Large Eddy Simulation of the Flow around a Circular Cylinder | 312 |

Aeroelastic Analysis of a Helicopter Rotor in Forward Flight | 327 |

Numerical prediction of load changes in a coalfired utility boiler | 332 |

Multigrid Convergence Acceleration for NonReactive | 344 |

Upwind Relaxation Algorithm for Reentry Nonequilibrium Flows | 365 |

3D Simulation of instationary turbulent flow and combustion | 379 |

A Bundschuh B Risio U Schnell and K R G Hein | 386 |

Structural Mechanics and Electrical Engineering | 401 |

Computational Methods in Chemistry and Molecular Biology | 163 |

Quantum Chemical Studies on Heterocyclic Rearrangements | 183 |

Simulation of a Phospholipid Bilayer | 212 |

ThreeDimensional Organization of Chromosome Territories | 229 |

Numerical Simulation of Fluid Flow and Heat Transfer | 253 |

Numerical flow simulation in cylindrical geometries | 267 |

Numerical Simulation of Supersonic HydrogenAir Combustion | 295 |

Numerical Treatment of Time Varying Magnetic Fields | 424 |

Computer Science | 444 |

Comparative Measurements of the Solution | 469 |

A Parallel Object Oriented Framework for Particle Methods | 483 |

Parallel solution of Partial Differential Equations | 496 |

Coupling and Parallelization of Gridbased | 509 |

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adaptation algorithm application atoms block boundary conditions boundary layer calculations cells Chem chemical coefficients combustion communication configuration convergence correlation crack Cray T3E cyclization density described direct numerical simulation direction distribution domain efficiency elastic electronic energy equations experimental Figure finite difference flame fluctuations fluid function geometry grid points HLRS Hubbard model implementation integration interaction interface iteration kcal kcal mol Lamé parameter lattice length linear loop matrix memory mesh molecular dynamics molecules multigrid method Myers-Saito Navier-Stokes equations NEC SX-4 nodes nonequilibrium flows number of processors numerical simulation optimized parallel computers parameters particles phase phonon Phys problem quasicrystals reaction scale scattering scheme seismic seismograms SHMEM shows solution solve solver spatial speedup staggered grid step structure Stuttgart subdomains supercomputers surface techniques temperature three-dimensional timestep tion turbulence model Universität values vector velocity wave field wave propagation