High Performance Computing in Science & Engineering - 19th Results and Review Workshop of the HLRS

Research & Science
High Performance Computing in Science & Engineering - 19th Results and Review Workshop of the HLRS

The fee for the workshop is € 175.00 including the proceedings (which will be delivered to the participants about 5 months after the workshop) and will be invoiced just after the workshop.

On-line Registration: closed

Deadline:  October 7, 2016
Local registration available at the workshop.

Agenda


Thursday, October 13th, 2016

9:00 Welcome
Prof. Dr.-Ing. Dr. h.c. Dr. h.c. Prof. E.h. 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 Real-Gas Jet and Throttle Flows at High Pressure as Simplified Gas Injector Models
with a Discontinuous Galerkin Method
Fabian Hempert, Sebastian Boblest, Malte Hoffmann, Philipp Offenhäuser, Filip Sadlo,
Colin W. Glass, Claus-Dieter Munz, Thomas Ertl, and Uwe Iben
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

9:40 Modeling of the deformation dynamics of single and twin fluid droplets exposed to
aerodynamic loads and Smoothed Particle Hydrodynamics for Numerical Predictions
of Primary Atomization
L. Wieth, S. Braun, G. Chaussonnet, T. F. Dauch, M. Keller, C. Höfler, R. Koch, H.-J. Bauer
Institut für Thermische Strömungsmaschinen, Karlsruher Institut für Technologie

10:05 Adding hybrid mesh capability to a CFD-solver for helicopter flows
Ulrich Kowarsch, Timo Hofmann, Manuel Keßler, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

10:30 Break

10:45 Numerical Simulation of Subsonic and Supersonic Impinging Jets II
Robert Wilke and Jörn Sesterhenn
Institut für Strömungsmechanik und Technische Akustik, Technische Universität Berlin

11:10 Aeroacoustic Simulations of Ducted Axial Fan and Helicopter Engine Nozzle Flows
Alexej Pogorelov, Mehmet Onur Cetin, Seyed Mohsen Alavi Moghadam,
Matthias Meinke, and Wolfgang Schröder
Chair of Fluid Mechanics and Institute of Aerodynamics, RWTH Aachen University

11:35 Skin Friction Drag Reduction - Application of Control Techniques at High Reynolds Numbers
and in Turbulent Boundary Layers
Bettina Frohnapfel, Alexander Stroh, Davide Gatti
Institute of Fluid Mechanics (ISTM), Karlsruhe Institute of Technology (KIT)

12:00 Scale Resolving Flow Simulations of a Francis Turbine using Highly Parallel CFD Simulations
Timo Krappel and Stefan Riedelbauch
Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart

12:25 Lunch

Session 2: CFD and Reacting Flows
Chairman: Prof. Dr.-Ing. Ewald Krämer, Universität Stuttgart

13:35 Direct Numerical Simulation of heated pipe flow with strong property variation
Xu Chu, Eckart Laurien, and Sandeep Pandey
Institut für Kernenergetik und Energiesysteme (IKE), University of Stuttgart

14:00 A DNS Analysis of the Correlation of Heat Release Rate with Chemiluminescence
Emissions in Turbulent Combustion
Feichi Zhang, Thorsten Zirwes, Peter Habisreuther, and Henning Bockhorn
Engler-Bunte-Institut / Verbrennungstechnik, Karlsruhe Institute of Technology (KIT)

14:25 Direct numerical simulation of non-premixed syngas combustion using OpenFOAM
S. Vo, A. Kronenburg, O.T. Stein, and E. Hawkes
Institut für Technische Verbrennung, Universität Stuttgart

Session 3: Transport and Climate Research
Chairman: Prof. Dr. Christoph Kottmeier, Karlsruher Institut für Technologie (KIT)

14:50 Simulation of the rain belt of the West African Monsoon (WAM)
in high resolution CCLM simulation
Diarra Dieng, Gerhard Smiatek, Dominikus Heinzeller, and Harald Kunstmann
Institute of Meteorology and Climate Research (IMK-IFU), Karlsruhe Institute of Technology

15:15 Anthropogenic aerosol emissions and rainfall decline in South-West Australia
Dominikus Heinzeller, Wolfgang Junkermann, and Harald Kunstmann
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology

15:40 High resolution climate projections using the WRF model on the HLRS
Viktoria Mohr, Kirsten Warrach-Sagi, Thomas Schwitalla, Hans- Stefan Bauer,
and Volker Wulfmeyer
Institute of Physics and Meteorology, University of Hohenheim

16:05 Break

Session 4: Miscellaneous Topics
Chairman: Prof. Dr. Christoph van Wüllen, Universität Kaiserslautern

16:25 Molecular simulation study of transport properties for 20 binary liquid mixtures
and new force fields for benzene, toluene and CCl4
Gabriela Guevara-Carrion, Tatjana Janzen, Y. Mauricio Muñoz-Muñoz, and Jadran Vrabec
Lehrstuhl für Thermodynamik und Energietechnik, Universität Paderborn

16:50 A massively parallel multigrid method with level dependent smoothers for problems
with high anisotropies
Sebastian Reiter, Andreas Vogel, Arne Nägel, and Gabriel Wittum
G-CSC, Goethe-Universität Frankfurt

17:15 Large Scale I/O of an open-source earthquake simulation package
Michael Bader, Sebastian Rettenberger, and Carsten Uphoff
Chair of Scientific Computing, Department of Informatics, Technical University of Munich

17:40 Break

19:15 Workshop Dinner


Friday, October, 14th, 2016

9:00 Poster Session
Chairman: Univ.-Prof. Dr.-Ing. Wolfgang Schröder, RWTH Aachen

Towards Solving Fluid Flow Domain Identification Problems with Adjoint Lattice
Boltzmann Methods
Mathias Joachim Krause, Benjamin Förster, Albert Mink, and Hermann Nirschl
Institute for Mechanical Process Engineering and Mechanics, Institute for Applied
and Numerical Mathematics, Karlsruhe Institute of Technology

Investigation on air entrapment in paint drops under impact onto dry solid surfaces
Qiaoyan Ye and Oliver Tiedje
Institute of Industrial Manufacturing and Management (IFF), University of Stuttgart

CFD analysis of fast transition from pump mode to generating mode in a reversible
pump turbine
Christine Stens and Stefan Riedelbauch
Institut für Strömungsmechanik und Hydraulische Strömungsmaschinen, Universität Stuttgart

Numerical study of the Impact of Praestol Droplets on Solid Walls
Martin Reitzle, Norbert Roth and Bernhard Weigand
Institute of Aerospace Thermodynamics, University of Stuttgart

Scalability of OpenFOAM with Large Eddy Simulations and DNS
on High-Performance Systems
Gabriel Axtmann and Ulrich Rist
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

CFD Simulations of Thermal-hydraulic Flows in a Model Containment:
Phase Change Model and Verification of Grid Convergence
Abdennaceur Mansour, Christian Kaltenbach, and Eckart Laurien
Institut für Kernenergetik und Energiesysteme, Universität Stuttgart

Simulations of unsteady aerodynamic effects on innovative wind turbine concepts
Annette Fischer, Levin Klein, Thorsten Lutz, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

Numerical Simulations of Rocket Combustion Chambers with Supercritical Injection
Martin Seidl, Roman Keller, Peter Gerlinger, and Manfred Aigner
Institut für Verbrennungstechnik, Deutsches Zentrum für Luft- und Raumfahrt (DLR)

Two-Zone Fluidized Bed Reactors for Butadiene Production: A Multiphysical Approach
with Solver Coupling for Supercomputing Application
Matthias Hettel, Jordan A. Denev, and Olaf Deutschmann
Institute for Chemical Technology and Polymer Chemistry (ITCP),
Karlsruhe Institute of Technology

Biogeophysical impacts of land surface on regional climate in Central Vietnam
Ngoc Bich Phuong Nguyen, Harald Kunstmann, Patrick Laux, and Johannes Cullmann
Institute for Meteorology and Climate Research, Atmospheric Environmental Research,
Karlsruhe Institute of Technology (KIT)

Interaction of mineral dust with atmospheric radiation over West-Africa
Bernhard Vogel, Hans-Jürgen Panitz, and Heike Vogel
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology

Large-scale phase-field simulations of directional solidified ternary eutectics
using high-performance computing
J. Hötzer, M. Kellner, P. Steinmetz, J. Dietze, and B. Nestler
Institute of Materials and Processes, Karlsruhe University of Applied Sciences

Seismic applications of full waveform inversion
A. Kurzmann, L. Gaßner, N. Thiel, M. Kunert, R. Shigapov, F. Wittkamp,
T. Bohlen, and T. Metz
Geophysical Institute, Karlsruhe Institute of Technology

Investigation of the Bearing Behaviour of Monopiles
Johannes Labenski
Institute for Geotechnical Engineering, University of Stuttgart

EXAHD - An Exa-Scalable Two-Level Sparse Grid Approach
for Higher-Dimensional Problems in Plasma Physics and Beyond
Mario Heene, Alfredo Parra Hinojosa, and Dirk Pflüger
Institute for Parallel and Distributed Systems, University of Stuttgart

Hydrangea - Simulating a Representative Population of Massive Galaxy Clusters
Yannick M. Bahé, for the C-EAGLE collaboration
Max-Planck-Institut für Astrophysik, Max-Planck-Gesellschaft, Garching

The internal dynamics and early adsorption stages of fibrinogen investigated
by molecular dynamics simulations
Stephan Köhler, Friederike Schmid, and Giovanni Settanni
Physics Department, University of Mainz

Vorticity, Variance, and the Vigor of Many-Body Phenomena in Ultracold
Quantum Systems: MCTDHB and MCTDH-X
Ofir E. Alon, Raphael Beinke, Lorenz S. Cederbaum, Matthew J. Edmonds,
Elke Fasshauer, Mark A. Kasevich, Shachar Klaiman, Axel U. J. Lode,
Nick G. Parker, Kaspar Sakmann, Marios C. Tsatsos, and Alexej I. Streltsov
Theoretische Chemie am Physikalisch-Chemischen Institut, Universität Heidelberg

Numerical evaluation of multi-loop Feynman integrals
Peter Marquard and Matthias Steinhauser
Institut für Theoretische Teilchenphysik, Karlsruher Institut für Technologie

Growth, structural and electronic properties of functional semiconductors
studied by first principles
Andreas Stegmüller, Phil Rosenow, Josua Pecher, Nikolay Zaitsev, and Ralf Tonner
Fachbereich Chemie, Universität Marburg

Computational Analysis of Li Diffusion in NZP-type Materials by Atomistic
Simulation and Compositional Screening
Daniel Mutter, Britta Lang, Benedikt Ziebarth, Daniel Urban, and Christian Elsässer
Freiburger Materialforschungsinstitut, Albert-Ludwigs-Universität Freiburg

Molecular Dynamics Simulations of Silicon: the Influence of Electron-Temperature
dependent Interactions
Alexander Kiselev, Johannes Roth, and Hans-Rainer Trebin
Institut für Funktionelle Materie und Quantentechnologien, Universität Stuttgart

10:06 Poster Exhibit

10:45 Poster Discussion

11:00 Break

11:15 Tutorial:
Dr. Thomas Bönisch, HLRS: Big data management

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

13:15 Lunch

Session 5: Physics
Chairman: Prof. Dr. Peter Nielaba, Universität Konstanz

14:10 Nucleon observables as probes for physics beyond the standard model
F. Steffens, C. Alexandrou, G. Koutsou, K. Jansen, and C. Urbach
NIC Research Group Elementary Particles at DESY, Zeuthen

14:35 The Illustris++ Project: The Next Generation of Cosmological Hydrodynamical
Simulations of Galaxy Formation
Volker Springel, Annalisa Pillepich, Rainer Weinberger, Rädiger Pakmor,
Lars Hernquist, Dylan Nelson, Shy Genel, Mark Vogelsberger, Federico Marinacci,
Jill Naiman, and Paul Torrey
Heidelberg Institute for Theoretical Studies, Heidelberg University

15:00 Estimation of Nucleation Barriers from Simulations of Crystal Nuclei
surrounded by Fluid in Equilibrium
Antonia Statt, Peter Koß, Peter Virnau, and Kurt Binder
Institut für Physik, Johannes-Gutenberg Universität Mainz

15:25 Break

Session 6: Molecules, Interfaces, and Solids
Chairman: Prof. Dr. Christoph van Wüllen, Universität Kaiserslautern

15:40 Microscopic insights into the fluorite/water interfaces from Vibrational
Sum Frequency Generation spectroscopy
Remi Khatib and Marialore Sulpizi
Physics, Johannes Gutenberg University Mainz

16:05 Sulfur in ethylene epoxidation on silver
Travis Jones
Department of Inorganic Chemistry,
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

16:30 Submonolayer rare earth silicide thin films on the Si(111) surface
S. Sanna, C. Dues, U. Gerstmann, E. Rauls, D. Nozaki, A. Riefer,
M. Landmann, M. Rohrmüller, N. J. Vollmers, R. Hölscher, A. Lücke,
C. Braun, S. Neufeld, K. Holtgrewe, and W. G. Schmidt
Lehrstuhl für Theoretische Materialphysik, Universität Paderborn

16:55 Non-linear quantum transport in interacting nanostructures
Benedikt Schoenauer and Peter Schmitteckert
Physikalisches Institut, Julius-Maximilians-Universität Würzburg

17:20 Awarding of Golden Spikes of HLRS

17:35 End

<H1>Agenda</H1>

<H2><FONT COLOR="#FF6600">&mdash; preliminary &mdash;</FONT></H2>

<!-- insert table with agenda -->
      <TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0>

<BR>

         <TR>
          <TD COLSPAN=3 NOWRAP>
            <B>Thursday, October 13<sup>th</sup>, 2016</B><BR><BR>
          </TD>
        </TR>

        <TR>
          <TD VALIGN=TOP ALIGN=RIGHT><B>9:00</B></TD>
          <TD WIDTH=16></TD>
          <TD ALIGN=LEFT VALIGN=TOP>
            <B>Welcome</B><BR>
            Prof. Dr.-Ing. Dr. h.c. Dr. h.c. Prof. E.h. Michael M. Resch
            (Director of HLRS)<BR>
            <BR>
          </TD>
        </TR>

        <TR>
          <TD VALIGN=TOP ALIGN=RIGHT><B>9:05</B></TD>
          <TD WIDTH=16></TD>
          <TD ALIGN=LEFT VALIGN=TOP>
            <B>Opening</B><BR>
            <!-- Prof. Dr. Dietmar H. Kr&ouml;ner -->
            <!-- (Vice Chairman of the Steering Committee of HLRS)<BR> -->
            Prof. Dr. Wolfgang E. Nagel, Universit&auml;t Dresden<BR>
            (Chairman of the Steering Committee of HLRS)<BR>
            <BR>
          </TD>
        </TR>

        <TR>
          <TD VALIGN=TOP ALIGN=RIGHT></TD>
          <TD WIDTH=16></TD>
          <TD ALIGN=LEFT VALIGN=TOP>
            <B>Session 1: CFD</B><BR>
            <!-- Chairman: Prof. Dr.-Ing. Ewald Kr&auml;mer, Universit&auml;t Stuttgart -->
            Chairman:
            <BR><BR>
          </TD>
        </TR>

        <TR>
          <TD VALIGN=TOP ALIGN=RIGHT><B>9:15</B></TD>
          <TD WIDTH=16></TD>
          <TD ALIGN=LEFT VALIGN=TOP>
<!-- hpcHONK -->
<!-- Vortrag -->
            Real-Gas Jet and Throttle Flows at High Pressure as Simplified Gas Injector Models <BR>
            with a Discontinuous Galerkin Method<BR>
            Fabian Hempert, Sebastian Boblest, Malte Hoffmann, Philipp Offenh&auml;user, Filip Sadlo,<BR>
            Colin W. Glass, Claus-Dieter Munz, Thomas Ertl, and Uwe Iben<BR>
            Institute of Aerodynamics and Gas Dynamics, University of Stuttgart<BR>
          <BR>
          </TD>
         </TR>

        <TR>
           <TD VALIGN=TOP ALIGN=RIGHT><B>9:40</B></TD>
           <TD WIDTH=16></TD>
           <TD ALIGN=LEFT VALIGN=TOP>
<!-- CECSPH & its_sph -->
<!-- Vortrag -->
            Modeling of the deformation dynamics of single and twin fluid droplets exposed to <BR>
            aerodynamic loads and Smoothed Particle Hydrodynamics for Numerical Predictions<BR>
            of Primary Atomization<BR>
            L. Wieth, S. Braun, G. Chaussonnet, T. F. Dauch, M. Keller, C. H&ouml;fler, R. Koch, H.-J. Bauer<BR>
            Institut f&uuml;r Thermische Str&ouml;mungsmaschinen, Karlsruher Institut f&uuml;r Technologie<BR>
          <BR>
          </TD>
         </TR>

        <TR>
           <TD VALIGN=TOP ALIGN=RIGHT><B>10:05</B></TD>
           <TD WIDTH=16></TD>
           <TD ALIGN=LEFT VALIGN=TOP>
<!-- blcon -->
<!-- Vortrag -->
            Control of Spatially Developing Turbulent Boundary Layers for Skin Friction Drag Reduction<BR>
            Alexander Stroh<BR>
            Institute of Fluid Mechanics (ISTM), Karlsruhe Institute of Technology (KIT)<BR>
          <BR>
          </TD>
         </TR>

        <TR>
          <TD VALIGN=TOP ALIGN=RIGHT><B>10:30</B></TD>
          <TD WIDTH=16></TD>
          <TD ALIGN=LEFT VALIGN=TOP><B>Break</B><BR><BR></TD>
         </TR>

        <TR>
           <TD VALIGN=TOP ALIGN=RIGHT><B>10:45</B></TD>
           <TD WIDTH=16></TD>
           <TD ALIGN=LEFT VALIGN=TOP>
<!-- GCS-ARSI/ GCS-NOIJ -->
<!-- Vortrag -->
            Numerical Simulation of Subsonic and Supersonic Impinging Jets II<BR>
            Robert Wilke and J&ouml;rn Sesterhenn<BR>
            Institut f&uuml;r Str&ouml;mungsmechanik und Technische Akustik, Technische Universit&auml;t Berlin<BR>
          <BR>
          </TD>
         </TR>

        <TR>
           <TD VALIGN=TOP ALIGN=RIGHT><B>11:10</B></TD>
           <TD WIDTH=16></TD>
           <TD ALIGN=LEFT VALIGN=TOP>
<!-- GCS-JEAN -->
<!-- Vortrag -->
            Aeroacoustic Simulations of Ducted Axial Fan and Helicopter Engine Nozzle Flows<BR>
            Alexej Pogorelov, Mehmet Onur Cetin, Seyed Mohsen Alavi Moghadam,<BR>
            Matthias Meinke, and Wolfgang Schr&ouml;der<BR>
            Chair of Fluid Mechanics and Institute of Aerodynamics, RWTH Aachen University<BR>
          <BR>
          </TD>
         </TR>

        <TR>
           <TD VALIGN=TOP ALIGN=RIGHT><B>11:35</B></TD>
           <TD WIDTH=16></TD>
           <TD ALIGN=LEFT VALIGN=TOP>
<!-- HELISIM -->
<!-- Vortrag -->
            Adding hybrid mesh capability to a CFD-solver for helicopter flows<BR>
            Ulrich Kowarsch, Timo Hofmann, Manuel Ke&szlig;ler, and Ewald Kr&auml;mer<BR>
            Institute of Aerodynamics and Gas Dynamics, University of Stuttgart<BR>
          <BR>
          </TD>
         </TR>

        <TR>
           <TD VALIGN=TOP ALIGN=RIGHT><B>12:00</B></TD>
           <TD WIDTH=16></TD>
           <TD ALIGN=LEFT VALIGN=TOP>
<!-- LESFT -->
<!-- Vortrag -->