High Performance Computing in Science and Engineering ' 07 (eBook)

Physics 13
The SuperN-Project: Current Progress in Modelling Core Collapse Supernovae 15
1 Introduction 15
2 Numerical Models 16
3 The Mathematical Model 19
4 Recent Results and Ongoing Work 24
5 Conclusions and Outlook 27
References 28
Toward Conquering the Parameter Space of Gravitational Wave Signals from Black Hole Coalescence 30
1 Introduction 30
2 Status of the Field 32
3 Description of the Method 35
4 Status Report of Optimization Work 37
5 Conclusions and Plans for Future Work 40
References 41
Massless Four-Loop Integrals and the Total Cross Section in e+ e- Annihilation 44
1 Aim of the Project 44
2 Parallel Computer Algebra 47
3 Massless Four-Loop Integrals: s( e+ e- . hadrons) 49
4 Massive Vacuum Integrals: .(q2) to Four Loops 51
References 52
Solid State Physics 76
Simulations of Strongly Correlated Quantum Systems out of Equilibrium 79
1 Introduction 79
2 Adaptive Time-Dependent DMRG Method 80
3 Spinless Fermions Following a Quantum Quench 82
4 Atom Laser 85
5 Summary 87
References 88
Computer Simulations of Soft Matter-and Nano- Systems 90
1 Two-Dimensional Colloidal Systems in Periodic External Fields 90
2 Transport of Colloids in Micro-Channels 94
3 Proteins in Lipid Bilayers 97
4 Theoretical Analysis of the Conductance and Structural Properties of Ni Nanocontacts 99
5 Nano Shape Memory Alloys 99
6 DFT-Investigations of Sin Clusters in External Fields 101
7 Model Magnetic Systems 102
References 103
Chemistry 143
Shared Memory Parallelization of the Multi- configuration Time- dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water- dimer 146
1 Introduction 146
2 MCTDH: Equations of Motion and Implementation 147
3 Shared Memory Parallelization of MCTDH 150
4 Dynamics and Infrared Spectrum of the Zundel Cation 153
5 Conclusions 159
References 160
Green Chemistry from Supercomputers: Car– Parrinello Simulations of Emim- chloroaluminate Ionic Liquids 161
1 Introduction 161
2 Method 162
3 Results: Electronic Structure 169
4 Computational Performance 170
5 Conclusions 173
References 173
DFT Modelling of Oxygen Adsorption on CoCr Surfaces 176
1 Introduction 176
2 Computational Technique 177
3 Results 179
4 Conclusions and Outlook 187
References 188
Comparison of the Incorporation of Watson- Crick Complementary and Mismatched Nucleotides Catalyzed by DNA Polymerase I 190
1 Introduction 190
2 Material and Method 192
3 Results and Discussion 193
4 Conclusion 199
References 200
Reacting Flows 203
Assumed PDF Modeling of Turbulence Chemistry Interaction in Scramjet Combustors 205
1 Introduction 205
2 Governing Equations and Numerical Scheme 206
3 Lobed Strut Injector-Mixing Enhancement 208
4 Supersonic Combustion Experiment 211
5 Performance 213
6 Conclusion 214
References 214
Simulations of Premixed Swirling Flames Using a Hybrid Finite- Volume/ Transported PDF Approach 216
1 Introduction 216
2 Numerical Model 218
CFD PDF 218
3 Results and Discussion 222
4 Conclusion 226
References 226
Computations of Premixed Turbulent Flames 229
1 Motivation 229
2 Numerical Method 232
3 Issues of HPC 233
4 Sample Results 234
5 Conclusions 238
References 238
Ignition of Droplets in a Laminar Convective Environment 240
1 Introduction 240
2 Numerical model 241
3 Results and Discussion 244
4 Conclusions 248
References 249
Computational Fluid Dynamics 253
Laminar-Turbulent Transition in a Laminar Separation Bubble: Influence of Disturbance Amplitude on Bubble Size and Bursting 258
1 Introduction 258
2 Physical Model and Numerical Method 259
3 Reference Configuration: Short Separation Bubble 262
4 Influence of Disturbance Amplitude on Bubble Size 267
5 Computational Aspects 268
6 Summary and Conclusions 269
References 271
Direct Numerical Simulation on the Influence of the Nozzle Design for Water Sheets Emerged at Moderate Reynolds Numbers 273
1 Introduction 273
2 Numerical Method 274
3 Numerical Setup 275
4 Results 278
5 Computational Performance and Resources 283
6 Concluding Remarks 286
References 286
DNS of Heat Transfer from a Flat Plate affected by Free- Stream Fluctuations 288
1 Introduction 288
2 Computational Details 289
3 Performance of the Code on the XC1 291
4 Results 292
5 Conclusions 296
References 297
Direct Numerical Simulation of Turbulent Flow Over Dimples – Code Optimization for NEC SX- 8 plus Flow Results 298
1 Introduction 298
2 Architecture of the NEC SX-8 300
3 Finite–Volume Code LESOCC 301
4 Performance of LESOCC 302
5 Flow Predictions 305
6 Conclusions 311
References 312
Direct Numerical Simulation of a Serrated Nozzle End for Jet- Noise Reduction 314
1 Introduction 314
2 Numerical Method 315
3 Numerical Results 325
4 Computational Aspects 330
5 Conclusion 331
References 332
Direct Numerical Simulation of a Round Jet into a Crossflow – Analysis and Required Resources 333
1 Introduction 333
2 Flow Configuration 334
3 Numerical Method 334
4 Local Grid Refinement for Optimum Distribution of Grid Nodes 335
5 Parallel Efficiency of the Computations 336
6 Other Numerical Statistics from the Computations 337
7 Flow Structures at Reynolds Number 650 338
8 The Influence of the Reynolds Number 340
9 Location of the Transition 341
10 Conclusions 342
References 343
Transport of Heavy Spherical Particles in Horizontal Channel Flow 345
1 Introduction 345
2 Numerical Method 347
3 Results 350
4 Performance of the Code 359
5 Conclusion 360
References 361
Analysis of Turbulent Structures in a Czochralski System Using DNS and LES Predictions 364
1 Introduction 364
2 Problem Details 365
3 Numerical Method 367
4 Results and Discussion 370
5 Summary and Conclusions 374
References 378
Aeroacoustic Prediction of Jet and Slat Noise 380
1 Introduction 380
2 Numerical Methods 381
3 Computational Setup 383
4 Results and Discussion 386
5 Conclusion 399
References 400
Investigation of the Turbulent Flow Separation from an Axisymmetric Hill 402
1 Introduction 402
2 Numerical Model 404
3 Computational Details 406
4 Results 406
5 Conclusions 409
References 409
Large Eddy Simulation (LES) with Moving Meshes on a Rapid Compression Machine: Part 2: Numerical Investigations Using Euler- Lagrange- Technique 411
1 Introduction 412
2 Results of the Four-Hole Configuration 415
3 Two-Hole Configuration 420
4 Computational Efficiency 421
5 Conclusion 421
References 422
Numerical Characterization of the Non- Reacting Flow in a Swirled Gasturbine Model Combustor 423
1 Introduction 423
2 Physical Model 424
3 Numerical Method 427
4 Results and Discussion 428
5 Computational Resources 434
6 Conclusions 435
References 436
On Implementing the Hybrid Particle- Level- Set Method on Supercomputers for Two- Phase Flow Simulations 437
1 Introduction 437
2 An Optimized HPLS-Method 438
3 Simulations of Rising Gas Bubbles in Liquids 443
4 Summary 446
References 447
Lattice Boltzmann Simulations of Microemulsions and Binary Immiscible Fluids Under Shear 449
1 Introduction 449
2 Simulation Method and Implementation 450
3 Results 454
4 Conclusion 460
References 460
Numerical Investigation of Hypersonic Intake Flows 463
1 Introduction 463
2 Physical Model 465
3 Numerical Methods 467
4 Results 468
5 Performance of the NEC SX8 in Comparison with Parallel Computer Systems 476
6 Conclusions 477
References 477
Trimmed Simulation of a Complete Helicopter Configuration Using Fluid- Structure Coupling 479
1 Introduction 479
2 Mathematical Formulation and Numerical Scheme 480
3 Results 484
4 Computational Performance 491
5 Conclusions and Outlook 491
References 492
FEAST: Development of HPC Technologies for FEM Applications 494
1 High Performance Linear Algebra 494
2 Scalable Recursive Clustering 498
3 FEAST 502
4 Discussion 506
References 507
Transport and Climate 508
Global Long-Term MIPAS Processing 510
1 Introduction 511
2 The MIPAS/Envisat Mission 511
3 Data Analysis 512
4 Examples of Scientific Projects 512
5 Computational Considerations 515
6 Conclusions and Outlook 523
References 523
Modelling the Regional Climate of Southwest Germany: Sensitivity to Simulation Setup 524
1 Introduction 524
2 Model History and Description 525
3 Simulation Setup and the Downscaling Chain 527
4 Results 528
5 Performance of the Model on the SX-8 536
6 Conclusion and Outlook 536
7 Data Sets 537
References 537
OpenMP Parallelization of the METRAS Meteorology Model: Application to the America’s Cup 538
1 Introduction 538
2 Meteorology Model 539
3 Parallelization 541
4 Scenario for the America’s Cup 545
5 Conclusions 549
References 549
Structural Mechanics 551
Adaptive Analysis of Bifurcation Points of Shell Structures 552
1 Introduction 552
2 Static Stability Criteria 552
3 Computation of Stability Points for a Geometrically Perfect Cylinder Under Axial Compression 553
4 Computational Aspects 557
References 558
Miscellaneous Topics 559
Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea 561
1 Introduction 561
2 Molecular Model for Formic Acid 562
3 Molecular Model for R227ea 566
4 Vapor-Liquid Coexistence Curve of Ethanol + R227ea 570
5 Computing Performance 571
References 572
Modeling Elastic and Poroelastic Wave Propagation in Complex Geological Structures 574
1 Analytical and Numerical Analysis of Scattering Attenuation in Random Media 574
2 Simulation of Waves in Poroelastic Structures 579
References 587
Whole-Mantle Convection, Continent Generation, and Preservation of Geochemical Heterogeneity 589
1 Introduction: Whole-Mantle Convection and Geochemistry 590
2 Observational Constraints 592
3 Model 598
4 Results and Discussion of the Figures 612
5 Conclusions 623
References 624
Numerical Simulation of Human Radiation Heat Transfer Using a Mathematical Model of Human Physiology and Computational Fluid Dynamics ( CFD) 632
1 Objectives and Methodology 633
2 Modeling Geometry and Meshing 633
3 Modelling Radiation 635
4 Modelling Human Radiative Heat Transfer 643
5 Summary, Conclusions and Future Work 648
References 650
Parallel Finite Element Methods with Weighted Linear B- Splines* 652
1 Introduction 652
2 Finite Element Basis 653
3 Preprocessing of Ritz-Galerkin Integrals 655
4 Program Description 657
5 Implementation and Performance 658
6 Concluding Remarks 660
References 660