High Performance Computing in Science & Engineering - 18th Results and Review Workshop of the HLRS

Research & Science
High Performance Computing in Science & Engineering - 18th Results and Review Workshop of the HLRS

Monday, October 5, 2015

9:00 Welcome
Prof. Dr.-Ing. Dr.h.c. Dr.h.c. Hon. Prof. Michael M. Resch (Director of HLRS)

9:05 Opening
Prof. Dr. Wolfgang E. Nagel, Universität Dresden
(Chairman of the Steering Committee of HLRS)

Session 1: CFD
Chairman: Prof. Dr.-Ing. Ewald Krämer, Universität Stuttgart

9:15 High-resolution numerical analysis of turbulent flow in straight ducts with rectangular cross-section
Yoshiyuki Sakai and Markus Uhlmann
Institute for Hydromechanics, Karlsruhe Institute of Technology

9:40 Investigation of Convective Heat Transfer to Supercritical Carbon Dioxide with Direct
Numerical Simulation
Xu Chu and Eckart Laurien
Institut für Kernenergetik und Energiesysteme (IKE), University of Stuttgart

10:05 DNS investigation of the primary breakup in a conical swirled jet
Claudio Galbiati, Moritz Ertl, Simona Tonini, G. Elvio Cossali, and Bernhard Weigand
Institut für Thermodynamik der Luft- und Raumfahrt, Universität Stuttgart

10:30 Break

10:45 Numerical Simulation of Subsonic and Supersonic Impinging Jets
Robert Wilke and Jörn Sesterhenn
Fachgebiet Numerische Fluiddynamik, Technische Universität Berlin

11:10 Large-Scale Simulations of a Non-Generic Helicopter Engine Nozzle and Ducted Axial Fan
Mehmet Onur Cetin, Alexej Pogorelov, Andreas Lintermann, Hsun-Jen Cheng,
Matthias Meinke, and Wolfgang Schröder
Aerodynamic Institute, RWTH Aachen University

11:35 Large eddy simulation of a scramjet strut injector with pilot injection
Sebastian Eberhardt and Stefan Hickel
Aerodynamics Group, Faculty of Aerospace Engineering, Technische Universiteit Delft, Netherlands

12:00 Turbulence Resolving Flow Simulations of a Francis Turbine with a Commercial CFD Code
Timo Krappel, Albert Ruprecht, and Stefan Riedelbauch
Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart

12:25 Lunch

Session 2: CFD, Reacting Flows, and Climate Research
Chairman: Prof. Dr. Dietmar H. Kröner, Universität Freiburg

13:25 Advances in Parallelization and High-fidelity Simulation of Helicopter Phenomena
Patrick P. Kranzinger, Ulrich Kowarsch, Matthias Schuff, Manuel Keßler, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

13:50 Numerical Study of Three-Dimensional Shock Control Bump Flank Effects on Buffet Behavior
R. Mayer, D. Zimmermann, K. Wawrzinek, T. Lutz, and E. Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

14:15 High Fidelity Scale-Resolving Computational Fluid Dynamics using the High Order
Discontinuous Galerkin Spectral Element Method
Muhammed Atak, Andrea Beck, Thomas Bolemann, David Flad, Hannes Frank,
Sebastian Boblest, Fabian Hempert, Malte Hoffmann, Philipp Offenhäuser, Matthias Sonntag,
Filip Sadlo, Colin W. Glass, Claus-Dieter Munz, Thomas Ertl, and Uwe Iben
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

14:40 Numerical Simulation of Turbulent Combustion with a Multi-Regional Approach
Feichi Zhang, Thorsten Zirwes, Peter Habisreuther, and Henning Bockhorn
Engler-Bunte-Institute/Combustion Technology, Karlsruhe Institute of Technology

15:05 Application of the Regional Climate Model CCLM for Studies on Urban Climate Change
in Stuttgart and Decadal Climate Prediction in Europe and Africa
H.-J. Panitz, G. Schädler, M. Breil, S. Mieruch, H. Feldmann, K. Sedlmeier, N. Laube, and M. Uhlig
Institute of Meteorology and Climate Research-Troposphere Research (IMK-TRO),
Karlsruhe Institute of Technology (KIT)

15:30 High-resolution WRF model simulations of critical land surface-atmosphere
interactions within arid and temperate climates (WRFCLIM)
Josipa Milovac, Oliver Branch, Hans-Stefan Bauer, Thomas Schwitalla,
Kirsten Warrach-Sagi, and Volker Wulfmeyer
Institute of Physics and Meteorology, University of Hohenheim

15:55 Break

Session 3: Bioinformatics and Miscellaneous Topics
Chairman: Prof. Dr. Christoph van Wüllen, Universität Kaiserslautern

16:10 Computational modeling of a biocatalyst at a hydrophobic substrate interface
Sven P. Benson and Jürgen Pleiss
Institut für Technische Biochemie, Universität Stuttgart

16:35 Dynathor: Dynamics of the Complex of Cytochrome P450 and Cytochrome P450
Reductase in a Phospholipid Bilayer
Prajwal Nandekar, Xiaofeng Yu, Daria Kokh, Ghulam Mustafa, Stefan Richter, and Rebecca C. Wade
Heidelberg Institute for Theoretical Studies, HITS gGmbH

17:00 On estimation of a viral protein diffusion constant on the curved intracellular ER surface
M. M. Knodel, A. Nägel, S. Reiter, M. Rupp, A. Vogel, M. Lampe, P. Targett-Adams,
E. Herrmann, and G. Wittum
Goethe-Center for Scientific Computing, Goethe-Universität Frankfurt

17:25 Large Scale Numerical Simulations of Planetary Interiors
Ana-Catalina Plesa, Christian Hüttig, Maxime Maurice, Nicola Tosi, and Doris Breuer
Institute of Planetary Research, German Aerospace Center, Berlin

17:50 Coupled PIC-DSMC Simulations of a Laser-driven Plasma Expansion
S. Copplestone, T. Binder, A. Mirza, P. Nizenkov, P. Ortwein, M. Pfeiffer, S. Fasoulas, and C.-D. Munz
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

18:15 Break

19:15 Workshop Dinner

Tuesday, October, 6, 2015

9:00 Poster Session
Chairman: Prof. Dr. Dietmar H. Kröner, Universität Freiburg

On the Impact of Forward-Facing Steps on Disturbance Amplification in Boundary-Layer Flows
Christopher Edelmann and Ulrich Rist
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

Numerical investigation of a full load operation point for a low head propeller turbine
Bernd Junginger and Stefan Riedelbauch
Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart

Detached Eddy Simulation of Flow and Heat Transfer in Swirl Tubes
Christoph Biegger and Bernhard Weigand
Institute of Aerospace Thermodynamics (ITLR), University of Stuttgart

Evaluation and Control of Loads on Wind Turbines under Different Operating Conditions
by means of CFD
Christoph Schulz, Annette Fischer, Pascal Weihing, Thorsten Lutz, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

A high-order Discontinuous Galerkin CFD solver for turbulent flows
Michael Wurst, Manuel Keßler, and Ewald Krämer
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

Highly Efficient Integrated Simulation of Electro-Membrane Processes for Desalination of Sea Water
Kannan Masilamani, Harald Klimach, and Sabine Roller
Simulation Techniques and Scientific Computing, University of Siegen

Modelling Spray Combustion using CMC Coupled with Tabulated Chemistry
S. Ukai, A. Kronenburg, and O.T. Stein
Institut für Technische Verbrennung, Universität Stuttgart

Numerical Investigation of Heat Transfer inside a Scramjet Combustion Chamber
Nils Dröske and Jens von Wolfersdorf
Institut für Thermodynamik der Luft- und Raumfahrt, Universität Stuttgart

Numerical Simulation of Engine-Inlet Stall at Low Speed range with Reynolds-Stress
Turbulence Models
Daniela Gisele François, Rolf Radespiel, and Federico Muñoz
Institut für Strömungsmechanik, Technische Universität Braunschweig

Numerical Simulations of Rocket Combustion Chambers on Massively Parallel Systems
Roman Keller, Martin Seidl, Markus Lempke, Peter Gerlinger and Manfred Aigner
Institut für Verbrennungstechnik der Luft- und Raumfahrt, Universität Stuttgart

Do we have to update the land-use land-cover data in RCM simulations?
A case study for the Vu Gia-Thu Bon river basin of Central Vietnam
Ngoc Bich Phuong Nguyen, Harald Kunstmann, Patrick Laux, and Johannes Cullmann
IHP/HWRP Secretariat, Federal Institute of Hydrology, Koblenz

Application of large-scale phase-field simulations in the context of high-performance computing
Johannes Hötzer, Marcus Jainta, Marouen Ben Said, Philipp Steinmetz, Marco Berghoff,
and Britta Nestler
Institute of Materials and Processes, Hochschule Karlsruhe - Technik und Wirtschaft

Numerical evaluation of multi-loop Feynman integrals
Alexander Kurz, Peter Marquard, and Matthias Steinhauser
Institut für Theoretische Teilchenphysik, Karslruhe Institute of Technology

Petaflop computations in support of experiments
B.M. McLaughlin, C.P. Ballance, M.S. Pindzola, S. Schippers, and A. Müller
Centre for Theoretical Atomic, Molecular and Optical Physics, Queens University of Belfast, UK

A New Colloid Model for Dissipative-Particle-Dynamics Simulations
Jiajia Zhou and Friederike Schmid
Institute of Physics, University of Mainz

Force Field Optimization for Ionic Liquids
K. Breitsprecher, N. K. Anand, J. Smiatek, and C. Holm
Institute for Computational Physics, University of Stuttgart

Solving the scattering problem for the P3HT on-chain charge transport
A. Lücke, U. Gerstmann, S. Sanna, M. Landmann, A. Riefer, M. Rohrmüller, N.J. Vollmers,
M. Witte, E. Rauls, R. Hölscher, C. Braun, S. Neufeld, K. Holtgrewe, and W.G. Schmidt
Lehrstuhl für Theoretische Physik, Universität Paderborn

Interfacial properties and growth dynamics of semiconductor interfaces
Phil Rosenow, Andreas Stegmüller, Josua Pecher, and Ralf Tonner
Fachbereich Chemie, Philipps-Universität Marburg

Mechanochemistry of Cyclopropane Ring-Opening Reactions
Miriam Wollenhaupt, Martin Zoloff, and Dominik Marx
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum

10:00 Poster Exhibit

10:45 Poster Discussion

11:00 Break

11:15 Tutorial:
Martin Aumüller and Uwe Wössner, HLRS: „Immersive Visualization and Analysis“

12:00 Guided Tour: HLRS Supercomputer Facilities & Virtual Reality

13:15 Lunch

Session 4: Physics
Chairman: Prof. Dr. Peter Nielaba, Universität Konstanz

14:10 Thermodynamics with 2+1+1 dynamical quark flavors
S. Krieg
Fachbereich C - Physik, Bergische Universität Wuppertal

14:35 MCTDHB physics and technologies: Excitations and vorticity, single-shot detection,
measurement of fragmentation, and optimal control in correlated ultra-cold bosonic
many-body systems
Ofir E. Alon, Vanderlei S. Bagnato, Raphael Beinke, Ioannis Brouzos,
Tommaso Calarco, Tommaso Caneva, Lorenz S. Cederbaum, Mark A. Kasevich,
Shachar Klaiman, Axel U.J. Lode, Simone Montangero, Antonio Negretti,
Ressa S. Said, Kaspar Sakmann, Oksana I. Streltsova, Marcus Theisen,
Marios C. Tsatsos, Storm E. Weiner, Tomos Wells, and Alexej I. Streltsov
Theoretical Chemistry, University of Heidelberg

15:00 Monte Carlo Simulation of Crystal-Liquid Phase Coexistence
Antonia Statt, Fabian Schmitz, Peter Virnau, and Kurt Binder
Institut für Physik, Universität Mainz

15:25 Break

Session 5: Molecules, Interfaces, and Solids
Chairman: Prof. Dr. Christoph van Wüllen, Universität Kaiserslautern

15:40 Ab initio transport calculations for functionalized graphene flakes on a supercomputer
Michael Walz, Alexei Bagrets, Ferdinand Evers, and Ivan Kondov
Steinbuch Centre for Computing, Karlsruhe Institute of Technology

16:05 Ab initio calculations of the vibrational properties and dynamical processes
in semiconductor nanostructures
Gabriel Bester and Peng Han
Institut für Physikalische Chemie, Universität Hamburg

16:30 Large-scale modeling of defects in advanced oxides: oxygen vacancies in BaZrO3 crystals
Marco Arrigoni, Eugene A. Kotomin, and Joachim Maier
Max Planck Institute for Solid State Research, Stuttgart, Max-Planck-Gesellschaft

16:55 Atomistic simulation of oligoelectrolyte multilayers growth
Pedro A. Sánchez, Jens Smiatek, Baofu Qiao, Marcello Sega, and Christian Holm
Faculty of Physics, University of Vienna, Austria

17:20 Awarding of Golden Spikes of HLRS

17:35 End