High Performance Computing in Science and Engineering ' 07

Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2007
1. Auflage 2007
ISBN: 978-3-540-74739-0
Verlag: Springer-Verlag
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 676 Seiten

Autoren/Hrsg.

Inhaltsverzeichnis

1;Physics;13
1.1;The SuperN-Project: Current Progress in Modelling Core Collapse Supernovae;15
1.1.1;1 Introduction;15
1.1.2;2 Numerical Models;16
1.1.3;3 The Mathematical Model;19
1.1.4;4 Recent Results and Ongoing Work;24
1.1.5;5 Conclusions and Outlook;27
1.1.6;References;28
1.2;Toward Conquering the Parameter Space of Gravitational Wave Signals from Black Hole Coalescence;30
1.2.1;1 Introduction;30
1.2.2;2 Status of the Field;32
1.2.3;3 Description of the Method;35
1.2.4;4 Status Report of Optimization Work;37
1.2.5;5 Conclusions and Plans for Future Work;40
1.2.6;References;41
1.3;Massless Four-Loop Integrals and the Total Cross Section in e+ e- Annihilation;44
1.3.1;1 Aim of the Project;44
1.3.2;2 Parallel Computer Algebra;47
1.3.3;3 Massless Four-Loop Integrals: s( e+ e- . hadrons);49
1.3.4;4 Massive Vacuum Integrals: .(q2) to Four Loops;51
1.3.5;References;52
2;Solid State Physics;76
2.1;Simulations of Strongly Correlated Quantum Systems out of Equilibrium;79
2.1.1;1 Introduction;79
2.1.2;2 Adaptive Time-Dependent DMRG Method;80
2.1.3;3 Spinless Fermions Following a Quantum Quench;82
2.1.4;4 Atom Laser;85
2.1.5;5 Summary;87
2.1.6;References;88
2.2;Computer Simulations of Soft Matter-and Nano- Systems;90
2.2.1;1 Two-Dimensional Colloidal Systems in Periodic External Fields;90
2.2.2;2 Transport of Colloids in Micro-Channels;94
2.2.3;3 Proteins in Lipid Bilayers;97
2.2.4;4 Theoretical Analysis of the Conductance and Structural Properties of Ni Nanocontacts;99
2.2.5;5 Nano Shape Memory Alloys;99
2.2.6;6 DFT-Investigations of Sin Clusters in External Fields;101
2.2.7;7 Model Magnetic Systems;102
2.2.8;References;103
3;Chemistry;143
3.1;Shared Memory Parallelization of the Multi- configuration Time- dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water- dimer;146
3.1.1;1 Introduction;146
3.1.2;2 MCTDH: Equations of Motion and Implementation;147
3.1.3;3 Shared Memory Parallelization of MCTDH;150
3.1.4;4 Dynamics and Infrared Spectrum of the Zundel Cation;153
3.1.5;5 Conclusions;159
3.1.6;References;160
3.2;Green Chemistry from Supercomputers: Car– Parrinello Simulations of Emim- chloroaluminate Ionic Liquids;161
3.2.1;1 Introduction;161
3.2.2;2 Method;162
3.2.3;3 Results: Electronic Structure;169
3.2.4;4 Computational Performance;170
3.2.5;5 Conclusions;173
3.2.6;References;173
3.3;DFT Modelling of Oxygen Adsorption on CoCr Surfaces;176
3.3.1;1 Introduction;176
3.3.2;2 Computational Technique;177
3.3.3;3 Results;179
3.3.4;4 Conclusions and Outlook;187
3.3.5;References;188
3.4;Comparison of the Incorporation of Watson- Crick Complementary and Mismatched Nucleotides Catalyzed by DNA Polymerase I;190
3.4.1;1 Introduction;190
3.4.2;2 Material and Method;192
3.4.3;3 Results and Discussion;193
3.4.4;4 Conclusion;199
3.4.5;References;200
4;Reacting Flows;203
4.1;Assumed PDF Modeling of Turbulence Chemistry Interaction in Scramjet Combustors;205
4.1.1;1 Introduction;205
4.1.2;2 Governing Equations and Numerical Scheme;206
4.1.3;3 Lobed Strut Injector-Mixing Enhancement;208
4.1.4;4 Supersonic Combustion Experiment;211
4.1.5;5 Performance;213
4.1.6;6 Conclusion;214
4.1.7;References;214
4.2;Simulations of Premixed Swirling Flames Using a Hybrid Finite- Volume/ Transported PDF Approach;216
4.2.1;1 Introduction;216
4.2.2;2 Numerical Model;218
4.2.3;CFD PDF;218
4.2.4;3 Results and Discussion;222
4.2.5;4 Conclusion;226
4.2.6;References;226
4.3;Computations of Premixed Turbulent Flames;229
4.3.1;1 Motivation;229
4.3.2;2 Numerical Method;232
4.3.3;3 Issues of HPC;233
4.3.4;4 Sample Results;234
4.3.5;5 Conclusions;238
4.3.6;References;238
4.4;Ignition of Droplets in a Laminar Convective Environment;240
4.4.1;1 Introduction;240
4.4.2;2 Numerical model;241
4.4.3;3 Results and Discussion;244
4.4.4;4 Conclusions;248
4.4.5;References;249
5;Computational Fluid Dynamics;253
5.1;Laminar-Turbulent Transition in a Laminar Separation Bubble: Influence of Disturbance Amplitude on Bubble Size and Bursting;258
5.1.1;1 Introduction;258
5.1.2;2 Physical Model and Numerical Method;259
5.1.3;3 Reference Configuration: Short Separation Bubble;262
5.1.4;4 Influence of Disturbance Amplitude on Bubble Size;267
5.1.5;5 Computational Aspects;268
5.1.6;6 Summary and Conclusions;269
5.1.7;References;271
5.2;Direct Numerical Simulation on the Influence of the Nozzle Design for Water Sheets Emerged at Moderate Reynolds Numbers;273
5.2.1;1 Introduction;273
5.2.2;2 Numerical Method;274
5.2.3;3 Numerical Setup;275
5.2.4;4 Results;278
5.2.5;5 Computational Performance and Resources;283
5.2.6;6 Concluding Remarks;286
5.2.7;References;286
5.3;DNS of Heat Transfer from a Flat Plate affected by Free- Stream Fluctuations;288
5.3.1;1 Introduction;288
5.3.2;2 Computational Details;289
5.3.3;3 Performance of the Code on the XC1;291
5.3.4;4 Results;292
5.3.5;5 Conclusions;296
5.3.6;References;297
5.4;Direct Numerical Simulation of Turbulent Flow Over Dimples – Code Optimization for NEC SX- 8 plus Flow Results;298
5.4.1;1 Introduction;298
5.4.2;2 Architecture of the NEC SX-8;300
5.4.3;3 Finite–Volume Code LESOCC;301
5.4.4;4 Performance of LESOCC;302
5.4.5;5 Flow Predictions;305
5.4.6;6 Conclusions;311
5.4.7;References;312
5.5;Direct Numerical Simulation of a Serrated Nozzle End for Jet- Noise Reduction;314
5.5.1;1 Introduction;314
5.5.2;2 Numerical Method;315
5.5.3;3 Numerical Results;325
5.5.4;4 Computational Aspects;330
5.5.5;5 Conclusion;331
5.5.6;References;332
5.6;Direct Numerical Simulation of a Round Jet into a Crossflow – Analysis and Required Resources;333
5.6.1;1 Introduction;333
5.6.2;2 Flow Configuration;334
5.6.3;3 Numerical Method;334
5.6.4;4 Local Grid Refinement for Optimum Distribution of Grid Nodes;335
5.6.5;5 Parallel Efficiency of the Computations;336
5.6.6;6 Other Numerical Statistics from the Computations;337
5.6.7;7 Flow Structures at Reynolds Number 650;338
5.6.8;8 The Influence of the Reynolds Number;340
5.6.9;9 Location of the Transition;341
5.6.10;10 Conclusions;342
5.6.11;References;343
5.7;Transport of Heavy Spherical Particles in Horizontal Channel Flow;345
5.7.1;1 Introduction;345
5.7.2;2 Numerical Method;347
5.7.3;3 Results;350
5.7.4;4 Performance of the Code;359
5.7.5;5 Conclusion;360
5.7.6;References;361
5.8;Analysis of Turbulent Structures in a Czochralski System Using DNS and LES Predictions;364
5.8.1;1 Introduction;364
5.8.2;2 Problem Details;365
5.8.3;3 Numerical Method;367
5.8.4;4 Results and Discussion;370
5.8.5;5 Summary and Conclusions;374
5.8.6;References;378
5.9;Aeroacoustic Prediction of Jet and Slat Noise;380
5.9.1;1 Introduction;380
5.9.2;2 Numerical Methods;381
5.9.3;3 Computational Setup;383
5.9.4;4 Results and Discussion;386
5.9.5;5 Conclusion;399
5.9.6;References;400
5.10;Investigation of the Turbulent Flow Separation from an Axisymmetric Hill;402
5.10.1;1 Introduction;402
5.10.2;2 Numerical Model;404
5.10.3;3 Computational Details;406
5.10.4;4 Results;406
5.10.5;5 Conclusions;409
5.10.6;References;409
5.11;Large Eddy Simulation (LES) with Moving Meshes on a Rapid Compression Machine: Part 2: Numerical Investigations Using Euler- Lagrange- Technique;411
5.11.1;1 Introduction;412
5.11.2;2 Results of the Four-Hole Configuration;415
5.11.3;3 Two-Hole Configuration;420
5.11.4;4 Computational Efficiency;421
5.11.5;5 Conclusion;421
5.11.6;References;422
5.12;Numerical Characterization of the Non- Reacting Flow in a Swirled Gasturbine Model Combustor;423
5.12.1;1 Introduction;423
5.12.2;2 Physical Model;424
5.12.3;3 Numerical Method;427
5.12.4;4 Results and Discussion;428
5.12.5;5 Computational Resources;434
5.12.6;6 Conclusions;435
5.12.7;References;436
5.13;On Implementing the Hybrid Particle- Level- Set Method on Supercomputers for Two- Phase Flow Simulations;437
5.13.1;1 Introduction;437
5.13.2;2 An Optimized HPLS-Method;438
5.13.3;3 Simulations of Rising Gas Bubbles in Liquids;443
5.13.4;4 Summary;446
5.13.5;References;447
5.14;Lattice Boltzmann Simulations of Microemulsions and Binary Immiscible Fluids Under Shear;449
5.14.1;1 Introduction;449
5.14.2;2 Simulation Method and Implementation;450
5.14.3;3 Results;454
5.14.4;4 Conclusion;460
5.14.5;References;460
5.15;Numerical Investigation of Hypersonic Intake Flows;463
5.15.1;1 Introduction;463
5.15.2;2 Physical Model;465
5.15.3;3 Numerical Methods;467
5.15.4;4 Results;468
5.15.5;5 Performance of the NEC SX8 in Comparison with Parallel Computer Systems;476
5.15.6;6 Conclusions;477
5.15.7;References;477
5.16;Trimmed Simulation of a Complete Helicopter Configuration Using Fluid- Structure Coupling;479
5.16.1;1 Introduction;479
5.16.2;2 Mathematical Formulation and Numerical Scheme;480
5.16.3;3 Results;484
5.16.4;4 Computational Performance;491
5.16.5;5 Conclusions and Outlook;491
5.16.6;References;492
5.17;FEAST: Development of HPC Technologies for FEM Applications;494
5.17.1;1 High Performance Linear Algebra;494
5.17.2;2 Scalable Recursive Clustering;498
5.17.3;3 FEAST;502
5.17.4;4 Discussion;506
5.17.5;References;507
6;Transport and Climate;508
6.1;Global Long-Term MIPAS Processing;510
6.1.1;1 Introduction;511
6.1.2;2 The MIPAS/Envisat Mission;511
6.1.3;3 Data Analysis;512
6.1.4;4 Examples of Scientific Projects;512
6.1.5;5 Computational Considerations;515
6.1.6;6 Conclusions and Outlook;523
6.1.7;References;523
6.2;Modelling the Regional Climate of Southwest Germany: Sensitivity to Simulation Setup;524
6.2.1;1 Introduction;524
6.2.2;2 Model History and Description;525
6.2.3;3 Simulation Setup and the Downscaling Chain;527
6.2.4;4 Results;528
6.2.5;5 Performance of the Model on the SX-8;536
6.2.6;6 Conclusion and Outlook;536
6.2.7;7 Data Sets;537
6.2.8;References;537
6.3;OpenMP Parallelization of the METRAS Meteorology Model: Application to the America’s Cup;538
6.3.1;1 Introduction;538
6.3.2;2 Meteorology Model;539
6.3.3;3 Parallelization;541
6.3.4;4 Scenario for the America’s Cup;545
6.3.5;5 Conclusions;549
6.3.6;References;549
7;Structural Mechanics;551
7.1;Adaptive Analysis of Bifurcation Points of Shell Structures;552
7.1.1;1 Introduction;552
7.1.2;2 Static Stability Criteria;552
7.1.3;3 Computation of Stability Points for a Geometrically Perfect Cylinder Under Axial Compression;553
7.1.4;4 Computational Aspects;557
7.1.5;References;558
8;Miscellaneous Topics;559
8.1;Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea;561
8.1.1;1 Introduction;561
8.1.2;2 Molecular Model for Formic Acid;562
8.1.3;3 Molecular Model for R227ea;566
8.1.4;4 Vapor-Liquid Coexistence Curve of Ethanol + R227ea;570
8.1.5;5 Computing Performance;571
8.1.6;References;572
8.2;Modeling Elastic and Poroelastic Wave Propagation in Complex Geological Structures;574
8.2.1;1 Analytical and Numerical Analysis of Scattering Attenuation in Random Media;574
8.2.2;2 Simulation of Waves in Poroelastic Structures;579
8.2.3;References;587
8.3;Whole-Mantle Convection, Continent Generation, and Preservation of Geochemical Heterogeneity;589
8.3.1;1 Introduction: Whole-Mantle Convection and Geochemistry;590
8.3.2;2 Observational Constraints;592
8.3.3;3 Model;598
8.3.4;4 Results and Discussion of the Figures;612
8.3.5;5 Conclusions;623
8.3.6;References;624
8.4;Numerical Simulation of Human Radiation Heat Transfer Using a Mathematical Model of Human Physiology and Computational Fluid Dynamics ( CFD);632
8.4.1;1 Objectives and Methodology;633
8.4.2;2 Modeling Geometry and Meshing;633
8.4.3;3 Modelling Radiation;635
8.4.4;4 Modelling Human Radiative Heat Transfer;643
8.4.5;5 Summary, Conclusions and Future Work;648
8.4.6;References;650
8.5;Parallel Finite Element Methods with Weighted Linear B- Splines*;652
8.5.1;1 Introduction;652
8.5.2;2 Finite Element Basis;653
8.5.3;3 Preprocessing of Ritz-Galerkin Integrals;655
8.5.4;4 Program Description;657
8.5.5;5 Implementation and Performance;658
8.5.6;6 Concluding Remarks;660
8.5.7;References;660