High Performance Computing in Science and Engineering ' 04 (eBook)

Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2004

Egon Krause, Willi Jäger (Herausgeber)

eBook Download: PDF

2007 | 2005
XI, 454 Seiten
Springer Berlin (Verlag)
978-3-540-26589-4 (ISBN)

Infos

This book presents the state-of-the-art in modelling and simulation on supercomputers. Leading German research groups present their results achieved on high-end systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2004. The reports cover all fields of computational science and engineering ranging from computational fluid dynamics via computational physics and chemistry to computer science. Special emphasis is given to industrially relevant applications. Presenting results for both vector-systems and micro-processor based systems the book allows to compare performance levels and usability of a variety of supercomputer architectures. In the light of the success of the Japanese Earth-Simulator this book may serve as a guide book for a US response. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results.

Inhalt

Preface 5
Contents 9
Physics 12
Chain Conformations and Phase Behavior in Confined Polymer Blends 14
1 Introduction 14
2 Models and techniques 15
3 Results 16
4 Conclusion and outlook 24
References 25
Thermal Quark Anti- quark Free Energies, Energies and Screening in Hot SU( 3) Gauge Theory 27
1 Introduction 27
2 Lattice calculation of the free energy of a static quark- ant iquark pair 28
3 Numerical results 31
4 The renormalized Polyakov loop 33
5 Conclusions 34
References 35
Simulations of Particle Suspensions at the Institut für Computerphysik 36
1 Introduction 36
2 Transport Phenomena and Structuring in Shear Flow of Suspensions near Solid Walls 36
3 Simulations of pneumatic transport 40
4 Conclusions 46
References 46
Numerical Modelling of Convection and Dynamo Processes in Fully Convective Stars 48
1 Introduction 48
2 Equations 48
3 Code 50
4 Platforms 50
5 Results 50
6 Conclusion 54
Large Scale Simulation of a Cooled, Pulsed Jet in Symbiotic Stars 55
1 Introduction 55
2 The numerical models 55
3 Validating the cooling treatment 58
4 Jet structure 59
5 Jet emission 63
6 Discussion 64
References 64
Image States on the LiF( 001)-( 1X1) Insulator Surface 65
1 Introduction 65
2 Computational Approach 66
3 Results and Discussion 67
References 73
Interaction of Jets with Galactic Winds 75
1 Introduction 75
2 Details of the interaction of an extragalactic jet with a galactic wind. 76
3 Computational aspects 78
4 Simulation results 81
5 Discussion 85
References 86
Solid State Physics 87
Numerical Studies of Model Colloids and Nano- Wires 90
1 Introduction and general remarks 90
2 Elastic constants from microscopic strain fluctuations 91
3 Phase transitions of model colloids in external periodic light fields 95
4 Electronic and structural properties of nano wires and clusters ( HLRS and SSC) 97
Acknowledgements 100
References 100
Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles 102
1 Introduction 102
2 The Born- Oppenheimer- Spin- Density- Molecular- Dynamics- Method 103
3 Experiments 104
4 Computational results 106
5 Summary 111
Acknolegdement 111
References 111
The Mixed Akali Effect in Ternary Alkali Silicate Melts: Insight from Molecular Dynamics Computer simulations 113
1 Introduction 113
2 Details of the Simulation 114
3 Intermediate Range Order 115
4 Channel Diffusion 117
5 Summary 119
Acknowledgments 119
References 119
Methylchloride Adsorption on Si(OOl) - Electronic Properties 121
1 Introduction 121
2 Computational Method 122
3 Results and discussion 124
4 Summary 132
References 133
Dynamics and Criticality of Correlated Electrons and Quantum Gases 134
1 Introduction 134
2 Local Mott metal- insulator transition for fermions 135
3 Dynamics of the one- dimensional nearest- neighbor t- J model 139
4 Conclusions 144
References 144
Electron- doping Evolution of the Quasiparticle Band of the Cuprates 146
1 Introduction 146
2 Model 147
3 Numerical Technique 148
4 Results and Discussion 149
5 Conclusion 154
Acknowledgements 155
References 155
Computational Fluid Dynamics 157
Investigation of Hypersonic Flat- plate Boundary- layer Transition by Direct Numerical Simulation 159
1 Introduction 159
2 Numerical procedure 160
3 Results 162
4 Computational efficiency 164
5 Conclusions and outlook 165
Acknowledgements 165
References 166
DNS Study of spatial discrete suction for Laminar Flow Control 167
1 Introduction 167
2 Numerical Method 168
3 Computational Results 171
4 Results 172
5 Conclusions 177
Acknowledgements 178
References 178
LES of Shock Wave/ Turbulent Boundary Layer Interaction 180
1 Introduction 180
2 Simulation method 181
3 Numerical results 183
4 Decompression corner 189
5 Computational details 189
6 Conclusions 190
References 190
Large- eddy Simulation of Incompressible Flow Around a Sphere with Trip Wire at Re = 50 000 192
1 Introduction 192
2 Numerical method 193
3 Problem description 195
4 Computational aspects 196
5 Results 196
6 Conclusions 201
Acknowledgements 202
References 202
LES of Passive Heat Transfer in a Turbine Cascade 204
1 Introduction 204
2 Computational details 205
3 Results 209
4 Conclusions 213
Acknowledgements 214
References 214
Enhanced Mixing in Supersonic Combustion 216
1 Introduction 216
2 Governing Equations 217
3 Supersonic Combustor 218
4 Hydrogen Injection 219
5 Modification of injection area 220
6 Results of the efficiency improvement study 220
7 Conclusions 225
Acknowledgments 225
References 226
Numerical Study of the Influence of Dynamic Pressure and Deflected Ailerons on the Deformation of a High Speed Wing Model 227
1 Introduction 227
2 Physical Models and Numerical Methods 228
3 Static Aeroelastic Analysis 229
4 Results 231
5 Conclusions 236
6 Code performance 237
Acknowledgements 237
References 238
Numerical High Lift Research II/ III 239
1 Introduction 239
2 Wing- Root Aerodynamics at High Lift 240
3 Wake Vortex Simulation 245
4 Propeller- Wing Interaction 247
5 Numerical Optimization of High Lift Configurations 252
6 Summary 259
Acknowledgments 259
References 260
Numerical Simulation of Electrostatic Spray- painting Processes in the Automotive Industry 262
1 Introduction 262
2 Basic numerical method 264
3 Simulation of spray painting with a high- speed rotary bell using external charging 266
4 Powder coating simulation using a corona spray gun 272
5 Summary and outlook 273
References 275
Combination of Detailed CFD Simulations Using the Lattice Boltzmann Method and Experimental Measurements Using the NMR/ MRI Technique 277
1 Introduction 277
2 Lattice Boltzmann Approach 279
3 Basic Principles of Nuclear Magnetic Resonance 283
4 Selected Results 284
5 Recent experience with current HPC systems 288
Acknowledgments 290
References 290
Recent Improvements of the Parallel- Multiblock URANUS 3D Nonequilibrium Code 293
1 Introduction 293
2 URANUS Code 294
3 X- 38 Simulations 302
4 Performance 306
5 Summary 307
Acknowledgements 309
References 309
Chemistry 311
The Iron ( III) Catalyzed Michael Reaction - Reactivity Differences Between Several Different Acceptors 314
1 Introduction 314
2 Methods 315
3 Results 316
4 Technical section 319
5 Acknowledgements 320
References 320
Potential Energy Surfaces of Unusual Double Proton Transfer Reactions 321
1 Introduction 321
2 Computational Details 322
3 Results 324
4 Conclusions and Outlook 327
5 Acknowledgments 328
References 329
Quantum Reactive Scattering for Ion- neutral Collisions: The H^- system 330
1 Introduction 330
2 Quantum dynamics 331
3 Applications 334
4 Results and discussion 334
5 Summary 341
Acknowledgments 343
References 343
Glycine at the Water / Pyrite Interface Under Extreme Pressure / Temperature Conditions 345
1 Introduction 345
2 Computational details 346
3 Assessing the functional and the pseudopotentials 346
4 Results and discussion 348
5 Conclusions 351
References 351
Computer Science 353
Performance Analysis of NEC Computers by Using the PARbench Benchmark System 354
1 Introduction 354
2 PARbench 354
4 Using PARbench in a batch driven system 360
5 Summary 363
Literature 364
SKaMPI - Towards Version 5 365
1 Introduction 365
2 Overview of the New SKaMPI 366
3 Virtual Topologies in SKaMPI- 4 366
4 Accelerating Irregular Collective Message Exchange 369
5 Towards SKaMPI- 5 371
6 Conclusion 375
References 376
Earth Sciences 377
Numerical Considerations of Fluid Effects on Wave Propagation 378
1 Introduction 378
2 The synthetic fracture models 379
3 Modelling procedure 380
4 Numerical Results 382
5 Conclusions 386
Acknowledgements 387
References 387
Toward a Therraocheniical Model of the Evolution of the Earth's Mantle 388
1 Introduction 389
2 Theory of model K3 394
3 Results and discussion of the convection- fractionation models K3A and K3B 405
4 Theory of model S2 419
5 Results of Model S2 429
6 Conclusions 432
7 Computational aspects 435
Acknowledgements 436
A Appendix: Non- dimensional Variables 437
B Appendix: Variation of the parameters of K3A and K3B 438
C Appendix: Thermodynamics and the Ullmann- Pan'kov equation of state 439
References 442

Produkt-Details

• Erscheint lt. Verlag: 16.6.2007
• Zusatzinfo: XI, 454 p. 232 illus., 144 illus. in color.
• Verlagsort: Berlin
• Sprache: englisch
• Themenwelt: Mathematik / Informatik ► Informatik
• Themenwelt: Mathematik / Informatik ► Mathematik ► Statistik
• Themenwelt: Mathematik / Informatik ► Mathematik ► Wahrscheinlichkeit / Kombinatorik
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie
• Themenwelt: Technik ► Bauwesen
• Schlagworte: computational fluid dynamics • computational science and engineering • Fluid Dynamics • High Performance Computing • Modelling • Simulation • vector supercomputers
• ISBN-10: 3-540-26589-9 / 3540265899
• ISBN-13: 978-3-540-26589-4 / 9783540265894