High Performance Computing in Science and Engineering '10 (eBook)

Wolfgang E. Nagel: Chair of Computer Architecture at Technical University Dresden, Germany. Director of the Center for Information Services and High Performance Computing (ZIH) in Dresden; Chairman of the Advisory Board for the High Performance Computing Center Stuttgart (HLRS). Dietmar Kröner: Chair of Applied Mathematics at the University of Freiburg. Deputy Chairman of the Advisory Board for the High Performance Computing Center Stuttgart (HLRS). Michael Resch: Chair of high performance computing at the University of Stuttgart, Germany. Director of the High Performance Computing Center Stuttgart; Member of the board of the high performance computing competence center of the state of Baden-Württemberg, Winner of HPC Challenge 2003 at SC’2003, Invited Plenary Speaker at SC’07, Reno, USA

Preface 4
Contents 7
Physics 12
Spin-Liquid Phase in the Hubbard Model on the Honeycomb Lattice 15
Overview 15
Introduction 16
Model and Method 17
Results 19
Discussion 24
References 26
Massive and Massless Four-Loop Integrals 28
Introduction 28
Further Development of ParFORM 29
Massless Four-Loop Integrals 32
Massive Four-Loop Integrals 34
References 35
Ligand Protected Gold Alloy Clusters as Superatoms 38
Introduction 38
Methods 39
Doped Gold Clusters 39
Nickel-Carbonyl Protected Superatoms 43
Conclusions 48
References 48
The Chiral Critical Surface of QCD 51
Introduction 51
The Binder Cumulant and Universality 53
Chiral Critical Surface, Nf=3, Nt=4 55
Chiral Critical Surface, Nf=2+1, Nt=4 56
Results for Nf=3 and Nt=6 56
Simulation Details 57
Conclusions 58
References 58
Mesoscopic Simulations of Polyelectrolyte Electrophoresis in Nanochannels 60
Introduction 60
Dissipative Particle Dynamics 61
The Software Package ESPResSo 62
Polyelectrolyte Electrophoresis in Microchannels 63
General Theory 63
Simulation Details 65
Results 66
Summary 72
References 74
The SuperN-Project: An Update on Core-Collapse Supernova Simulations 75
Introduction 75
Numerical Models 76
History and Constraints 76
The Mathematical Model 78
``Ray-by-Ray Plus'' Method for the Neutrino Transport Problem 78
Parallelization 82
Recent Results and Ongoing Work 84
Relativistic Supernova Models 84
Simulations of Neutron Star Cooling 85
Conclusions and Outlook 87
References 88
Higgs Boson Mass Bounds from a Chirally Invariant Lattice Higgs-Yukawa Model 90
Introduction 90
The SU(2)LSU(2)R Invariant Higgs-Yukawa Model 91
Implementation, Performance, and Parallelization 94
Results 98
The Higgs Boson Mass Bounds 99
Preliminary Data on the Effects of a Heavy Fourth Generation 101
Resonance Parameters of the Higgs Boson 102
Summary and Outlook 104
References 105
Dust, Chemistry & Radiation Transport in MRI-Turbulent Protoplanetary Discs
Introduction 108
Numerical Code 110
Model Description 111
Simulation Results 112
Flow Structure 112
Time History 113
Vertical Structure 115
Turbulent Saturation Level 117
Ressources Used 118
Conclusion & Outlook
References 120
Solid State Physics 122
Organic-Metal Interface: Adsorption of Cysteine on Au(110) from First Principles 124
Introduction 124
Computational Methods 125
Results and Discussion 126
The Thiolate-Gold Bond 126
The Amino-Gold Bond 133
Summary and Outlook 137
References 138
Ab-initio Characterization of Electronic Properties of PbTe Quantum Dots Embedded in a CdTe Matrix 140
Introduction 140
Computational Method 142
Theoretical Background 142
Computational Cost 143
Nanocrystal Construction Using Supercells 144
Results and Discussion 145
Induced Electrostatic Fields 145
Electronic Properties 145
Spatial Localization of Electrons and Holes: Quantum Confined Stark Effect (QCSE) 149
Summary and Outlook 150
References 151
Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations 153
Introduction 153
Computational Method 155
Results 157
Summary 160
References 160
Laser Ablation of Metals 163
Introduction 163
Physical Challenge 163
Report 164
Interaction Parameters for Aluminium 164
Heat Propagation and Two-Temperature Model 165
Simulation of Laser Ablation in Aluminium 167
Active Boundary Conditions 168
Cluster Analysis of the Gas Phase 168
Anisotropic Materials 169
Performance 170
General Considerations 170
Benchmarks 170
Summary 172
References 172
Conductance and Noise Correlations of Correlated Nanostructures 173
Shot Noise in the Interacting Resonant Level Model 173
Transport in the Presence of Degenerate Levels 176
Kubo Approach for Degenerate Ground-States 177
Results 178
References 182
Cu Substitutionals and Defect Complexes in the Lead-Free Ferroelectric KNN 184
Introduction 184
Physical Approach 185
Computational Method 186
Details of the DFT Calculations 186
HPC Resources Used for the Present Study 187
Results 188
Energetically Preferred Lattice Sites for Cu Dopants 188
Stability of Defect Complexes of Cu Substitutionals and O Vacancies 189
Discussion 189
Summary and Outlook 190
References 190
Reacting Flows 192
Scalar Mixing in Droplet Arrays in Stagnant and Convective Environments 194
Introduction 194
Methodology 195
Code Parallelisation 198
Test Cases 199
Scalar Mixing in Droplet Arrays 201
Computational Resources 204
Conclusions 205
References 205
Euler-Lagrange Simulation of a LOX/H2 Model Combustor with Single Shear Coaxial Injector 206
Introduction 206
Governing Equations and Numerical Schemes 207
Gas Phase 207
Liquid Droplet Spray 208
Coupling 210
Boundary Conditions and Computational Procedure 210
Results and Discussion 213
Performance 215
References 216
Simulation of Triflux Heat Exchangers in Utility Boilers 219
Introduction 219
Models 220
The 3D-CFD-Code AIOLOS 220
The 1D Representation of Tubes 222
Interaction Between 3D CFD-Cells and 1D Tube Segments 223
Triflux Heatexchangers 223
Water and Steam Properties 224
Results 224
Triflux Heat Exchanger 226
Performance 228
Conclusions 228
References 229
Computational Fluid Dynamics 231
Direct Numerical Simulation of Swept-Wing Laminar Flow Control Using Pinpoint Suction 233
Introduction 233
Numerics 234
Incompressible Code N3D 234
Compressible Code NS3D 235
Results 236
Incompressible Test Case 237
Compressible Test Case 237
Comparison 239
Pinpoint Suction Results 242
Computational Aspects 247
References 250
A Numerical Study of Turbulent Stably-Stratified Plane Couette Flow 253
Introduction 253
Computational Setup 254
Computational Details 255
Results 256
Conclusions 260
References 261
DNS of Unsteady Heat Transfer Increase on a Curved Surface Due to Wake-Induced Turbulence 264
Introduction 264
Setup 265
Computational Grid 266
Reference Correlation 267
Flow Solver and Code Performance 268
Preliminary Results 269
Mean Heat Transfer 269
Instantaneous Temperature and Flow Field 270
Conclusions 271
References 272
Application of a Novel Turbulence Generator to Multiphase Flow Computations 273
Introduction 273
Numerical Method 274
Turbulent Inflow Generation 275
Applications 277
Turbulent Free Air Stream 277
Disintegration of Turbulent Liquid Jets 279
Drop Evaporation in a Turbulent Free Stream 282
Architecture and Performance 283
Conclusion 285
References 285
Numerical Investigation on the Deformation of Droplets in High-Pressure Homogenizers 287
Introduction 287
Characteristics of the Homogenizer 288
Governing Equations 288
Computational Domain, Grid and Boundary Conditions 290
Flow Field 290
Computational Effort 293
Summary 293
References 294
Direct Numerical Simulation of Sediment Transport in Turbulent Open Channel Flow 295
Introduction 295
Numerical Method 296
Setup of the Simulation 298
Computational Costs and Efficiency 300
Results and Discussion 300
Conclusions 304
References 305
Grid Sensitivity of LES Heat Transfer Results of a Turbulent Round Impinging Jet 307
Introduction 307
Numerical Procedure and Setup 310
Computational Details 310
Numerical Grid Resolution 310
Inflow Conditions 312
Outflow Conditions 312
Numerical Code & Its Performance
FASTEST 313
Code Performance & Solution Control
Results 314
Instabilities in an Axisymmetric Jet 314
Mean Flow Properties and Turbulent Flow Intensities 315
Heat Transfer and Coherent Structures 318
Conclusions 321
References 322
Large Eddy Simulations of a Jet in Crossflow 326
Introduction 326
Boundary Conditions 327
Simulation Aspects 328
Results 332
Conclusion 335
References 335
The Impact of Secondary Mean Vortices on Turbulent Separation in 3D Diffusers 337
Introduction 337
Computational Setup 339
Computational Domain and Boundary Conditions 339
Computational Grid and Averaging 341
Numerical Method and Turbulence Model 341
Methodology and Simulation Overview 341
Results 344
Conclusions 349
References 349
Time-Dependent Three-Dimensional Simulation of the Turbulent Flow and Heat Transfer in Czochralski Crystal Growth Including the Three-Phase Boundary Movement 351
Introduction 351
Mathematical Formulation 354
Numerical Method 356
General Solver Features 356
High-Performance Computing Approach 356
Problem-Specific Extensions 357
Problem Details 358
Results and Discussion 360
Conclusions 364
References 364
Numerical Investigation of Shock Wave Boundary-Layer Interaction Using a Zonal RANS-LES Ansatz 366
Introduction 366
Mathematical Formulation 367
Numerical Methods 367
Synthetic Turbulence Generation Methods (STGM) 368
Reconstruction of Eddy Viscosity for Transition from LES to RANS 368
Results and Discussion 369
Validation of STGM 369
DRA2303 Transonic Profile 371
Computational Resources 377
Conclusion 378
References 379
Large Eddy Simulation of the Cyclic Variations in an Internal Combustion Engine 381
Introduction 381
Numerical Setup 382
Combustion Model 383
Mixing Model 385
Results 385
Computational Efficiency 387
Conclusions 387
References 388
CFD-CSD-Coupled Simulations of Helicopter Rotors Using an Unstructured Flow Solver 389
Introduction 389
Mathematical Formulation and Numerical Scheme 390
Flow and Structural Modeling 390
Weak Coupling Methodology and Trim Procedure 391
Results 392
Experiment and Test Case Setup 392
Trim Convergence 393
Blade Dynamics and Rotor aerodynamics 394
Computational Performance 397
Conclusions and Outlook 400
References 401
Wake Signature of Finite-Span Flapping Rigid Wings 403
Introduction 403
Solution Method 405
Computational Domain and Grid Dependence Study 408
Simulation Results 412
Conclusions and Future Perspectives 419
References 422
Computational Design Study of a 3D Hypersonic Intake for Scramjet Demonstrator Testing 424
Introduction 424
Physical Model 427
Conservation Equations 427
Numerical Method 428
Spatial Discretization 428
Time-Stepping Scheme 428
Reynolds Stress Model 429
Boundary Conditions 429
Numerical Accuracy 430
Results 431
Computational Considerations 434
Conclusions 434
References 435
Characterization of Mixing in Food Extrusion and Emulsification Processes by Using CFD 437
Introduction 437
Evaluation of Dispersive Mixing in the Fully Filled Zone of a Twin-Screw Extruder 438
Motivation 438
Fundamentals 439
Material and Methods 442
Results and Discussion 445
Conclusions 449
Evaluation of Local Mixing in SEM (Simultaneous Emulsification and Mixing) Nozzles for Melt Emulsification Purposes 449
Motivation 449
Materials and Methods 450
Results 451
Conclusion 453
References 454
Transport and Climate 457
Modelling Regional Climate Change in Germany 460
Introduction 460
The CCLM Model 461
Regional Climate Simulations Using the HLRS Facilities 461
Simulation Setup and Downscaling Chain 461
HPC Aspects 463
Results 464
Change of Number of Summer and Frost Daysin Baden-Württemberg 464
Future Changes of Strong Summer Precipitation Events 464
Validation Results for the CEDIM-Project Simulations 467
Future Work 469
References 469
Modelling the Extratropical Transition of Tropical Cyclones and Its Downstream Impact 472
Introduction 472
The COSMO Model 473
The Downstream Impact of Tropical Cyclones Undergoing Extratropical Transition 474
Operational COSMO-T-PARC Forecasts 474
Performance Tests and System Data 476
The Outflow-Jet Interaction During the Extratropical Transition of Typhoon Jangmi 477
Details of the Outflow-Jet Interaction of Typhoon Jangmi 481
PV Perspective 481
Quantification of the Impact of Jangmi on the Midlatitude Jet Using PV Surgery 484
Details of the COSMO Runs Used in the Case Study of Typhoon Jangmi 488
Summary and Outlook 490
References 490
Global Long-Term MIPAS Data Processing: Some Aspects of the Dynamics of the Atmosphere from Lower Stratosphere to Lower Thermosphere 493
The MIPAS/Envisat Mission 494
Data Analysis 494
Computational Considerations 495
Processing System Overview 495
Throughput 496
Processor Usage 496
Examples of Scientific Work with MIPAS Data 497
Carbon Monoxide Distributions from the Upper Troposphere to the Mesosphere 497
Temperature Distributions from the Stratosphere to the Lower Thermosphere During a Major Warming Event 502
Conclusions and Outlook 503
References 504
Miscellaneous Topics 506
Computer Simulation for Building Implosion Using LS-DYNA 509
Introduction 509
Aspects of Numerical Simulation 509
Simulation Models 510
Previous Models 510
Sparkasse Building in Hagen 510
Storehouse in Thueringen 514
References 517
Quaero Speech-to-Text and Text Translation Evaluation Systems 519
Introduction 519
Quaero 519
English Evaluation Recognition Systems 520
Front-End 521
Acoustic Model Training 521
Translation System 524
Data 524
Preprocessing 525
Language Model 525
Translation Model 526
Reordering Model 527
Decoder 528
Re-Ranking 528
Parallelization Utilized 529
Automatic Speech Recognition 529
Machine Translation 530
References 530
Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence 533
Introduction 533
Transport Properties of Ammonia 534
Vapor-Liquid Equilibria of Carbon Dioxide + Cyclohexane + Cyclohexanol and Its Subsystems 536
Carbon Dioxide + Cyclohexane 537
Carbon Dioxide + Cyclohexanol 537
Cyclohexane + Cyclohexanol 539
Carbon Dioxide + Cyclohexane + Cyclohexanol 539
Conclusion 540
References 541
Software Framework UG: Parallel Simulation of a Three-Dimensional Benchmark Problem for Thermohaline-Driven Flow 542
Introduction 542
Mathematical Model 543
Numerical Solution 543
Benchmark Description 544
Results and Discussion 545
References 549
Tailored Usage of the NEC SX-8 and SX-9 Systems in Satellite Geodesy 550
Introduction 550
Methodology 551
Tailored Implementation on NEC SX Systems 553
Data Input 553
Design Matrix Assembly 554
Setup of the Normal Equations System 555
Solution of the Normal Equations System 555
Results 556
Design Matrix Assembly 556
Parallelization Performance 556
Discussion and Conclusion 560
References 561
A Geodynamic Model of the Evolution of the Earth's Chemical Mantle Reservoirs 562
Introduction: Geochemical Mantle Reservoirs 562
Model 564
Solution of Numerical Problems Regarding the Tracers Representing the Incompatible Elements in the Earth's Mantle and Results 566
General Remarks 566
Thermal and Chemical Evolution Using a Pair of Reference Runs 566
Continents and Mantle Inhomogeneities 570
Numerical Method, Implementation, Scalability, and Performance 574
References 579
Three-Dimensional Simulation of Rarefied Plasma Flows Using a High Order Particle in Cell Method 582
Introduction 582
Maxwell Solver 583
The Discontinuous Galerkin Scheme 583
Particle-Grid Coupling 584
Deposition of Charges and Currents 584
Evaluation of Electromagnetic Fields at Particle Positions 585
Particle Pusher 586
Performance Analysis 586
Parallelization 587
Simulation Examples 589
Gyrotron Launcher 589
Plasma Wave 3D 590
Weibel Instability 3D 591
Summary and Outlook 592
References 592