High Performance Computing in Science and Engineering ' 17

Name: High Performance Computing in Science and Engineering ' 17 | Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2017
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Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2017

Wolfgang E. Nagel Dietmar H. Kröner Michael M. Resch(Herausgeber*in)

Springer (Verlag)

Erschienen am 16. Februar 2018

VIII, 529 Seiten

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Inhalt

Intro
Contents
Part I Physics
Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations
1 Introduction
2 Metadynamics of the Fibrinogen Protomer
2.1 Methods
2.2 Results
3 Interactions Between Proteins and Poly(Ethylene-Glycol) Investigated Using Molecular Dynamics Simulations
3.1 Methods
3.2 Results and Discussion
References
Cosmic Large-Scale Structure in the IllustrisTNG Simulations
1 Introduction
2 TNG: The Next Generation Illustris Simulations
2.1 The Need to Go Beyond the State of the Art
2.2 New Modelling Techniques
2.3 Completed Simulation Set
3 Early Results on Matter Clustering
4 Conclusions
References
PAMOP: Large-Scale Calculations Supporting Experiments and Astrophysical Applications
1 Introduction
2 Valence Shell Photoionization Studies
2.1 Photoionization of Atomic Chlorine Ions: Cl+
2.2 Photoionization of Co+ and Electron Excitation of Co2+ Ions
2.3 Photoionization of Tungsten (W) Ions: W4+
3 Multiphotoionization: He and H2
4 Diatom-Diatom Collisions: SiO-H2
5 Radiative Processes in Collisions of Atoms and Ions
5.1 Radiative Charge Transfer: Carbon Atoms with He+ Ions
5.2 Radiative Association: Carbon Atoms with H+ Ions
6 Summary
References
Phenomenology of Strange Resonances
1 Introduction
2 HRG and the Strangeness Sectors on the Lattice
3 Results and Their Interpretation
4 Performance on the Hazel Hen System
References
Real-Time Lattice Simulations of Quantum Anomalies, Topologies and Particle Production in Strongly Correlated Gauge Theories
1 Introduction
2 Project Objectives Reached
2.1 Transient Anomalous Charge Production from Coherent Color Fields Out-of-Equilibrium
2.2 Anomalous Transport in Ultra-Relativistic Heavy Ion Collisions
2.2.1 Transport Phenomena from Lattice Simulations
2.2.2 Simulating Overlap Fermions in Real Time
2.3 Anomalous Dynamical Refringence in QED Experiments Beyond the Schwinger Limits
2.4 Technical Developments
2.4.1 Operator Improvements
2.4.2 Wilson Averaging
3 Outlook
References
Many-Body Effects in Fragmented, Depleted, and Condensed Bosonic Systems in Traps and Optical Cavities by MCTDHB and MCTDH-X
1 Introductory Notes
2 ``Social'' Dynamics of Ultra-Cold Atoms Trapped in Between Two Mirrors Together with Light
3 Phantom Vortices Across Different Bose Gases
4 Dynamics Generated by Hubbard Hamiltonians with MCTDH-X: Splitting of a Two-Dimensional BEC
5 Overlap of Exact and Gross-Pitaevskii Wave-Functions in Trapped Bose-Einstein Condensates of Dilute Gases
6 Uncertainty Product of an Out-of-Equilibrium Trapped BEC
7 Variance as a Sensitive Probe for Attribution of Many-Body Excitations and De-Excitations in Trapped BECs
8 Many-Body Effects in the Excitation Spectrum of Weakly-Interacting BECs Trapped in Finite 1D Optical Lattices
9 Brief Summary and Future Perspectives
References
Part II Molecules, Interfaces, and Solids
Calculation of Global, High-Dimensional Potential Energy Surface Fits in Sum-of-Products Form Using Monte-CarloMethods
1 Introduction
2 Theory
2.1 MCTDH
2.2 Calculation of Eigenstates
2.3 Monte-Carlo Potfit
2.3.1 Potfit
2.3.2 Potfit with Weights
2.3.3 Mode Contraction
2.3.4 Monte-Carlo Potfit
2.3.5 Restoring Molecular Symmetries
3 Monte-Carlo Potfit: Implementation Details
4 The Zundel Cation
4.1 PES Representation
4.1.1 Generating the PES Fit
4.1.2 Testing the PES Fit
4.2 Calculation of Excited States
5 Summary
References
Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions: New Developments and Applications
1 Introduction
2 Methodology
2.1 Simulation Setup
2.2 Calculating the SFG Spectra from Velocity-Velocity Correlation Functions
2.3 Some Additional Details I: Frameworks
2.4 Some Additional Details II: Collective Modes
2.5 Some Additional Details III: Parameters Calculations and Fresnel Factors
3 Results and Discussion
4 Conclusions
References
Photo-Excited Surface Dynamics from Massively Parallel Constrained-DFT Calculations
1 Introduction
2 Methodology
3 Results
4 Conclusions
References
Dynamic Material Parameters in Molecular Dynamics and Hydrodynamic Simulations on Ultrashort-Pulse Laser Ablation of Aluminum
1 Introduction
2 Theoretical Background
2.1 Two-Temperature Model
2.2 Wide-Range Models
2.2.1 Optical Transport Properties
2.2.2 Heat Transport Properties
3 Numerical Codes
3.1 Hydrodynamic Simulations
3.1.1 Target Material
3.1.2 Two-Temperature Model
3.1.3 Transport Properties
3.2 Molecular Dynamics Simulations
3.2.1 Target Material
3.2.2 Two-Temperature Model
3.2.3 Transport Properties
4 Numerical Work
4.1 Code Developments
4.2 Simulation Setup
5 Results
5.1 Energy Conservation
5.2 Permittivity
5.3 Electron Thermal Conductivity
5.4 Ablation
6 Conclusion and Outlook
References
Part III Reactive Flows
Automated Code Generation for Maximizing Performance of Detailed Chemistry Calculations in OpenFOAM
1 Introduction
2 Reference DNS Code
3 Optimized Code Generation
3.1 Basic Concept of the Code Generation Approach
3.2 Optimized Computation of Rate Constants
3.3 Choice of Compiler
4 Performance Validation
4.1 Numerical Setup
4.2 HPC Clusters and Software Versions
4.3 Performance Improvement
4.4 Parallel Performance
5 Conclusion
References
A Resolved Simulation Study on the Interactions Between Droplets and Turbulent Flames Using OpenFOAM
1 Introduction
2 Governing Equations and Boundary Conditions
3 Computational Configurations and Mesh Setups
4 Results of Droplet Array Combustion
5 Computational Performance
6 Conclusions
References
Towards Affordable LES of Rocket Combustion Engines
1 Introduction
2 Numerical Method
2.1 Governing Equations
2.2 DES Turbulence Modeling
2.3 DDES Turbulence Modeling
2.4 iDDES Turbulence Modeling
2.5 Numerical Solver
3 Decaying Isotropic Homogeneous Turbulence
4 Channel Flow
5 Performance Analysis for Different Reaction Mechanisms
6 Conclusion
References
Part IV Computational Fluid Dynamics
Numerical Analysis of Heat Transfer During Cooling of Supercritical Fluid by Means of Direct Numerical Simulation
1 Introduction
2 Computational Details
2.1 Governing Equations
2.2 Numerical Method and Flow Domain
2.3 Inflow Turbulence
3 Results and Discussion
3.1 Heat Transfer and Flow Characteristics
3.2 Turbulence Statistics
3.3 Flow Visualization
3.4 Octant Analysis
3.5 Computational Performance
4 Conclusions
References
Control of Traveling Crossflow Vortices Using Plasma Actuators
1 Introduction
2 Numerical Setup
2.1 Basic Setup
2.2 Modeling of the Plasma Actuators and the Vortical Free-Stream Disturbance
3 Results
3.1 Upstream Flow Deformation
3.2 Direct Attenuation of Nonlinear Crossflow Vortices
4 Code Performance
5 Conclusion
References
Towards the Implementation of a New Multigrid Solverin the DNS Code FS3D for Simulations of Shear-Thinning Jet Break-Up at Higher Reynolds Numbers
1 Introduction
2 Fundamental Method
2.1 Mathematical Description
2.2 Numerical Approach
2.3 UG4 and Multigrid Solver
3 Numerical Setup
4 Results
5 Computational Performance
6 Conclusions
References
Numerical Investigation of the Turbulent Wake of Generic Space Launchers
1 Introduction
1.1 Zonal RANS/LES Flow Solver
2 Results
2.1 Transonic Planar Backward-Facing Step Configuration
2.2 Supersonic Strut Supported Space Launcher Configuration
2.3 Transonic Axisymmetric Space Launcher Configuration
3 Computational Performance
4 Conclusion
References
Optimization and HPC-Applications of the Flow Solver FLOWer
1 Introduction
2 Numerical Method
2.1 The Flow Solver FLOWer
2.2 Optimization of Code Parallelization
3 Static Stall on a Finite Wing
3.1 Experimental Setup and Flow Conditions
3.2 Numerical Setup
3.3 Moderate Angle of Attack a=5: Attached Flow
3.4 High Angle of Attack a=18: Separated Flow
4 CFD Simulation of a Model Contra-Rotating Open Rotor (CROR)
4.1 Numerical Setup
4.2 Results
5 Conclusions
References
Numerical Simulations of Artificial Disturbance Influence on a High Lift Airfoil
1 Introduction
2 Set-Up
2.1 Geometry
2.2 CFD Grid
2.3 Numerical Set-Up
3 Results
3.1 Inflow Conditions Without Dynamic Disturbances
3.2 Pressure Distribution with Static Inflow Disturbances
3.3 Pressure Distribution with Dynamic Inflow Disturbance
4 Scaling Test
5 Conclusion
References
About the Influence of Wind Tunnel Walls, Tower and Nozzle on the Performance of a Model Wind Turbine
1 Introduction
2 Model Wind Turbine
3 Numerical and Computational Details
3.1 Numerical Methods
3.2 Performance of the Solver
3.3 Numerical Setup
4 Results
4.1 Influence of the Wind Tunnel Walls
4.2 Influence of the Tower
4.3 Influence of the Nozzle
5 Conclusion
References
Numerical Analysis of a Propeller Turbine Operated in Part Load Conditions
1 Introduction
2 Investigated Operating Point
3 Numerical Methods and Turbulence Modeling
4 Computational Setup
5 Results
5.1 Machine Data and Flow Analysis
5.2 Vortex Rope and Turbulence Quantities
6 Parallelization and Computational Resources
7 Conclusions and Outlook
References
Mesoscale Simulations of Janus Particles and Deformable Capsules in Flow
1 Introduction
2 Numerical Method
2.1 The Multicomponent Lattice Boltzmann Method
2.2 Colloidal Particles
2.3 The Immersed Boundary Method
2.4 Performance and Scalability
2.4.1 Colloidal Particles
2.4.2 The Immersed Boundary Method
3 Results
3.1 Janus Particles at Fluid Interfaces
3.2 Dense Suspension of Deformable Capsules Under a Kolmogorov Flow
4 Conclusions
References
Application and Development of the High Order Discontinuous Galerkin Spectral Element Method for CompressibleMultiscale Flows
1 Introduction
2 Simulation Framework
3 Parallel Efficiency
4 Large Eddy Simulation of the Flow over a Low Aspect Ratio Wall Mounted Cylinder
5 Large Eddy Simulation of an Airfoil at Reynolds 660,000
6 Large Eddy Simulation of Transitional Flow in a Low Pressure Turbine
7 Summary and Outlook
References
Part V Transport and Climate
Regional Climate Simulations with COSMO-CLM: Ensembles, Very High Resolution and Paleoclimate
1 Overview
2 The CCLM Model
3 Regional Climate Simulations Using the HLRS Facilities
3.1 CORDEX (Coordinated Regional Downscaling Experiment) Project
3.2 Regional Paleoclimate Simulations
3.2.1 Modeling of the Greenland Surface Mass Balance
3.2.2 Modeling of Stable Water Isotopes in the Arctic Region
3.3 Very High Resolution Simulations
3.3.1 Added Value of Very High Resolution Simulations
3.3.2 Simulations of Present and Future Climate
3.3.3 Urban Climate: Performance Criteria for Indoor Comfort Wall-Building Materials Under the Influence of the Climate Change in Baden-Württemberg (``Room/Climate/Plaster'')
4 Remarks on the Nesting Strategy and Its Computational Aspects
References
High Resolution WRF Simulations for Climate Change Studies in Germany
1 Introduction
2 WRF Simulations at HLRS
2.1 Model Setup and Forcing Data
2.2 Status of WRFCLIM Simulations
3 Technical Description
4 Results and Outlook
4.1 ReKliEs-De
4.2 FOR 1695
References
Seasonal Simulation of Weather Extremes
1 Introduction
2 Domain Setup
3 Technical Aspects
4 Preliminary Results
5 Summary
References
Part VI Miscellaneous Topics
Massively Parallel Multigrid for the Simulation of Skin Permeation on Anisotropic Tetrakaidecahedral Cell Geometries
1 Introduction
2 Problem Description
3 Meshing
3.1 Previous Mesh Structure
3.2 New Mesh Structure
3.3 Refinement
4 Solver Setup
5 Results
References
Real Data Applications of Seismic Full Waveform Inversion
1 Introduction
2 Methodology
2.1 Full Waveform Inversion
2.2 Parallel Implementation
3 Results Obtained on FORHLR Phase I
3.1 Application of FWI to Image Submarine Gas Hydrate Deposits
3.1.1 Motivation
3.1.2 Field Data Application
3.1.3 Results
3.1.4 Summary
3.2 Application of FWI to Shallow-Water OBC-Data with Minimal Data Preprocessing and Simple Inversion Strategy
3.2.1 Motivation
3.2.2 FWI of Shallow-Water OBC-Data with Minimal Data Preprocessing and Simple Inversion Strategy
3.2.3 Results
3.2.4 Summary
3.3 Subsalt Imaging with Acoustic and Elastic FWI
3.3.1 Motivation
3.3.2 Inversion Strategy
3.3.3 Results of Field Data Inversion
3.3.4 Summary
3.4 Sequential FWI
3.4.1 Motivation
3.4.2 Method and Theory
3.4.3 Field Data
3.4.4 Results: Mono-Parameter Inversion (Stage 1)
3.4.5 Results: FWI and SFWI
3.4.6 Conclusions
4 Computational Efforts of FWI on FORHLR Phase I
References
The Impact of Pores on Microstructure Evolution: A Phase-Field Study of Pore-Grain Boundary Interaction
1 Introduction
2 Model
3 Implementation
3.1 Implementation of the Pore Interaction Module in the Pace3D Framework
3.2 Mesh Output
4 Results and Discussion
4.1 Validation of the Pore Interaction Module
4.2 Influence of Interacting Pores at Grain Boundaries
5 Conclusion and Outlook
References
Modeling the Interior Dynamics of Terrestrial Planets
1 Introduction
2 Mathematical and Physical Model
3 Technical Realization
3.1 Numerical Grid
3.2 File I/O
4 Results
4.1 High Resolution Regional Grids
4.2 I/O Performance
4.3 Application to Mantle Convection
5 Conclusion and Outlook
References
EXAHD: An Exa-Scalable Two-Level Sparse Grid Approach for Higher-Dimensional Problems in Plasma Physics and Beyond
1 Introduction
2 Numerical Methods and Algorithms
2.1 Sparse Grid Combination Technique
2.2 Error Splitting Assumption
2.3 Software Framework for Massively Parallel Computations with the Combination Technique
2.4 Fault Tolerant Combination Technique
2.4.1 Implementation of the FTCT
2.4.2 Fault Simulation Layer
2.5 Detection of Silent Faults
2.5.1 Method 1: Comparing Combination Solutions Pairwise via a Maximum Norm
2.5.2 Method 2: Comparing Combination Solutions via Their Function Values Directly
3 Numerical Tests and Results
3.1 Hard Faults
3.1.1 Numerical Setting
3.1.2 Results
3.2 Numerical Tests with Silent Data Corruption
3.2.1 Experimental Setup
3.2.2 Results: Scaling
4 Conclusion and Outlook
References

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