High Performance Computing in Science & Engineering - 22nd Results and Review Workshop of the HLRS

Research & Science
High Performance Computing in Science & Engineering - 22nd Results and Review Workshop of the HLRS


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Monday, October 7th, 2019

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 Direct Numerical Simulation of Supersonic Film Cooling by Tangential Blowing
Johannes M.F. Peter and Markus J. Kloker
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

9:35 Simulation of Particulate Flows
Konstantin Fröhlich, Matthias Meinke, and Wolfgang Schröder
Institute of Aerodynamics, RWTH Aachen University

9:55 Fully Resolved Autoigniting Transient Jet Flame Simulation
Eray Inanc and Andreas M. Kempf
Institut für Verbrennung und Gasdynamik, Universität Duisburg Essen

10:15 On Parallelization Strategies for Multiple Representative Interactive Flamelets
Combustion Models
Marco Davidovic, Mathis Bode, and Heinz Pitsch
Institut für Technische Verbrennung (ITV), RWTH Aachen

10:35 Break

10:55 Direct Numerical Simulation of a Wind-generated Water Wave
J. Steigerwald, J. Reutzsch, M. Ibach, M. Baggio, A. Seck, B.K. Haus,
and B. Weigand
Institute of Aerospace Thermodynamics, University of Stuttgart

11:15 Interface-resolved direct numerical simulation of turbulent flow over porous media
Xu Chu, Johannes Müller, and Bernhard Weigand
Institut für Thermodynamik der Luft- und Raumfahrt (ITLR), Universität Stuttgart

11:35 Towards high-fidelity multiphase simulations: On the use of modern data structures
on high performance computers
F. Föll, T. Hitz, J. Keim, and C.-D. Munz
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

11:55 Uncertainty Quantification in High Performance Computational Fluid Dynamics
Andrea Beck, Jakob Dürrwächter, Thomas Kuhn, Fabian Meyer,
Claus-Dieter Munz, and Christian Rohde
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

12:15 Lunch

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

13:15 Towards full resolution of spray breakup in flash atomization conditions using DNS
D. Loureiro, J. Reutzsch, A. Kronenburg, B. Weigand, and K. Vogiatzaki
Institut für Technische Verbrennung (ITV), Universität Stuttgart

13:35 Predictive Models for Extremes and High Impact Weather under Climate Change
Evaluation of the Multi-scale Impact of Soil-Atmosphere Feedbacks
Samiro Khodayar, Sebastian Helgert, and Alberto Caldas-Alvarez
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology (KIT)

13:55 WRF simulations to investigate processes across scales (WRFSCALE)
Hans-Stefan Bauer, Thomas Schwitalla, Oliver Branch, Rohith Thundathil,
and Stephan Adam
Institute of Physics and Meteorology, University of Hohenheim

14:15 Dynamical downscaling of seasonal climate forecasts for better-informed management
of the water resources in semi-arid regions
Patrick Laux, Tanja Portele, Christof Lorenz, and Harald Kunstmann
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology (KIT)

14:35 Break

Session 3: Materials Research and Miscellaneous Topics
Chairman: Univ.-Prof. Dr.-Ing. Wolfgang Schröder, RWTH Aachen

14:50 Annual report "SimMag"
Anika Marusczyk, Holger Wüst, and Tim Kolb
Computational Materials Engineering, Robert Bosch GmbH

15:10 Annual report "Intercon"
Anika Marusczyk, Senja Ramakers, Matthias Kappeler, Patricia Haremski,
Matthias Wieler, and Piero Lupetin
Computational Materials Engineering, Robert Bosch GmbH

15:30 Accelerating phase-field simulations for HPC systems
Marco Seiz, Johannes Hötzer, Henrik Hierl, Andreas Reiter, Katharina Schratz,
and Britta Nestler
Institute of Applied Materials (IAM), Karlsruhe Institute of Technology (KIT)

15:50 HLRS Status Report
Christian Wieners, Lydia Wagner, Julian Krämer, Daniel Ziegler,
Laura Lindner, Johannes Ernesti, Christian Rheinbay, and Jonathan Fröhlich
Institut für Angewandte und Numerische Mathematik,
Karlsruher Institut für Technologie

16:10 Break

16:25 Load Balancing and Auto-Tuning for Heterogeneous Particle Systems
using ls1 mardyn
Steffen Seckler, Fabio Gratl, Nikola Tchipev, Matthias Heinen, Jadran Vrabec,
Hans-Joachim Bungartz, and Philipp Neumann
Department of Informatics, SCCS, Technical University of Munich

16:45 Dynathor: Dynamics of the Complex of Cytochrome P450 and Cytochrome P450
Reductase in a Phospholipid Bilayer
Goutam Mukherjee, Prajwal Nandekar, Ghulam Mustafa, Stefan Richter,
and Rebecca C. Wade
Heidelberg Institute for Theoretical Studies (HITS)

17:05 Break

17:10 Poster Session

Numerical analysis of relaminarization in turbulent channel flow
Sandeep Pandey and Eckart Laurien
Institute of Nuclear Technology and Energy Systems (IKE), University of Stuttgart

Airfoil Drag Reduction by Surface Actuation
Marian Albers, Matthias Meinke, and Wolfgang Schröder
Institute of Aerodynamics, RWTH Aachen University

High Performance Computations of Rotorcraft Aerodynamics
with the Flow Solver FLOWer
Constantin Öhrle, Johannes Letzgus, Manuel Keßler, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

DNS of a compressible impinging jet with fully turbulent inlet conditions
Gabriele Camerlengo and Jörn Sesterhenn
Institut für Strömungsmechanik und Technische Akustik,
Technische Universität Berlin

Numerical Simulation of the FNG Wing Section in Turbulent Inflow
Jens Müller, Maximilian Ehrle, Thorsten Lutz, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics, University of Stuttgart

Influence of the flow physics on the load balancing during SPH simulations
G. Chaussonnet, T. Dauch, M. Keller, M. Okraschevski, C. Ates, C. Schwitzke,
R. Koch, and H.-J. Bauer
Institut für Thermische Strömungsmaschinen, Karlsruher Institut für Technologie

Investigating the disperse phase structure in turbulent particulate flows
Agathe Chouippe, Aman G. Kidanemariam, Michael Krayer, Markus Scherer,
and Markus Uhlmann
ICUBE, Fluid Mechanics Group, Université de Strasbourg, France
Department of Mechanical Engineering, University of Melbourne, Australia
Institute for Hydromechanics, Karlsruhe Institute of Technology, Germany

Enhancing OpenFOAM's Performance on HPC Systems
Thorsten Zirwes, Feichi Zhang, Jordan A. Denev, Peter Habisreuther,
Henning Bockhorn, and Dimosthenis Trimis
Steinbuch Centre for Computing, Karlsruher Institut für Technologie

Regional Climate Simulations with COSMO-CLM: CORDEX FPS Convection
and Heat Stress in Cities
G. Schädler, H.-J. Panitz, and B. Brecht
Institute of Meteorology and Climate Research, Department Troposphere Research,
Karlsruhe Institute of Technology

The role of soil moisture and surface- and subsurface water flows
on predictability of convection
Joel Arnault and Harald Kunstmann
Institute of Meteorology and Climate Research Atmospheric Environmental Research,
Karlsruhe Institute of Technology

KKRnano: Quantum description of skyrmions in chiral B20 magnets
Marcel Bornemann, Roman Kovacik, Rudolf Zeller, Paul F. Baumeister,
and Stefan Blügel
Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich

First steps towards a scaling analysis of a fully resolved electrical neuron model
Myra Huymayer
G-CSC, Goethe Universität Frankfurt

Atomistic simulations: The driving force behind modern thermodynamic research
René Spencer Chatwell, Robin Fingerhut, Gabriela Guevara-Carrion, Matthias Heinen,
Timon Hitz, Yonny Maurico Muñoz-Muñoz, Claus-Dieter Munz, and Jadran Vrabec
Thermodynamik und Thermische Verfahrenstechnik, Technische Universität Berlin

Ad-hoc file systems at extreme scales
Mehmet Soysal and Achim Streit
Steinbuch Centre for Computing (SCC), Karlsruhe Institute of Technology (KIT)

First-Principles Calculations of Phase Stability, Electronic Structure,
and Defect Properties of Perovskites for SOFC/SOEC Electrodes
Daniel Mutter, Daniel F. Urban, and Christian Elsässer
Materials Modeling, Fraunhofer IWM

Progress Report on: Sulfur in ethylene epoxidation on silver (SEES2)
Travis Jones
Inorganic Chemistry, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

Crystallization, Fermionization, and Cavity-Induced Phase Transitions
of Bose-Einstein condensates
A. U. J. Lode, O. E. Alon, L. S. Cederbaum, B. Chakrabarti, B. Chatterjee,
R. Chitra, A. Gammal, S. K. Haldar, M. L. Lekala, C. Leveque, R. Lin, P. Molignini,
L. Papariello, and M. C. Tsatsos
Vienna Center for Quantum Science and Technology, Atominstitut & Wolfgang Pauli
Institute, c/o Faculty of Mathematics, TU Wien & University of Vienna

Hadronic contributions to the anomalous magnetic moment of the muon
from Lattice QCD
M. Cè, A. Gérardin, G. von Hippel, B. Hörz, H.B. Meyer, D. Mohler, K. Ottnad,
S. Schaefer, J. Wilhelm, and H. Wittig
Helmholtz-Institut Mainz

Hadronic corrections to the muon magnetic moment
Kalman Szabo et al
Jülich Supercomputing Centre, Forschungszentrum Jülich

Applying High-Performance Computing for the Simulation of Residual Stresses
from Welding and HFMI
Stefanos Gkatzogiannis, Peter Knoedel, and Thomas Ummenhofer
KIT Steel & Lightweight Structures, Research Center for Steel, Timber & Masonry,
Karlsruhe Institute of Technology

18:00 “Get together” with Workshop Dinner and Poster Presentations

Tuesday, October, 8th, 2019

Session 4: Molecules, Interfaces, and Solids
Chairman: Prof. Dr. Christoph van Wüllen, Universität Kaiserslautern

9:15 Characteristics of Surface Diffusion and Effective Pore Diffusion in Reversed-Phase
Liquid Chromatography from Molecular Dynamics Simulations
Julia Rybka, Alexandra Höltzel, Nicole Trebel, and Ulrich Tallarek
FB15 Chemistry, Philipps-Universität Marburg

9:35 Atomistic Dynamics of Alternating Access Mechanism of an ABC Transporter
Hendrik Göddeke and Lars Schäfer
Institute of Theoretical Chemistry, Ruhr University Bochum

9:55 Molecular Dynamics Simulations? A time and length scale investigation
Martin Hummel, Wolfgang Verestek, and Siegfried Schmauder
Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre,
Universität Stuttgart

10:15 Functionalized electrodes for sensing DNA: dynamics and solvent effects
Frank C. Maier, Maofeng Dou, and Maria Fyta
Institut für Computerphysik, Universität Stuttgart

10:35 Break

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

10:55 The TNG50 Simulation: highly-resolved galaxies in a large cosmological volume
to the present day
A. Pillepich, D. Nelson, V. Springel, R. Pakmor, L. Hernquist, M. Vogelsberger,
R. Weinberger, S. Genel, F. Marinacci, P. Torrey, and J. Naiman
MPIA Heidelberg, Galaxy and Cosmology Department, Max Planck Society

11:15 Long-term simulations of magnetized disks and jets around supermassive
black-hole binaries in General Relativity
Roman Gold, Luciano Rezzolla, Elias Most, Luke Bovard, Sven Koeppel,
Hector Olivarez, Ludwig Jens Papenforth, and Christian Fromm
Institute for Theoretical Physics (ITP), Goethe University Frankfurt

11:35 Thermodynamics and kinetics of the interactions between proteins
and hydrophilic polymers
Timo Schäfer, Christian Muhl, Matthias Barz, Friederike Schmid
and Giovanni Settanni
Institut für Physik, Johannes Gutenberg Universität Mainz

11:55 PAMOP2:
State-of-the-art computations for atomic, molecular and optical processes
B.M. McLaughlin, C.P. Ballance, R.T. Smyth, M.S. Pindzola, P.C. Stancil,
J.F. Babb and A. Müller
Centre for Theoretical Atomic, Molecular and Optical Physics,
Queens University Belfast, UK

12:15 Lunch

13:30 Awarding of Golden Spikes of HLRS

14:00 Tutorial
Next generation supercomputer @ HLRS: HPE Apollo 9000 “Hawk”
Björn Dick, HLRS

15:00 Guided Tour
HLRS Supercomputer Facilities & Virtual Reality

16:15 End


Travel Information and Accommodation

see our How to find us page.


Heinz Pöhlmann phone 0711 685 65992, poehlmann@hlrs.de
Rolf Rabenseifner phone 0711 685 65530, rabenseifner@hlrs.de
Lucienne Dettki phone 0711 685 63894, dettki@hlrs.de


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

<!-- insert table with agenda -->


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

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

          <TD VALIGN=TOP ALIGN=RIGHT><B>9:05</B></TD>
          <TD WIDTH=16></TD>
            <!-- 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>

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

          <TD VALIGN=TOP ALIGN=RIGHT><B>9:15</B></TD>
          <TD WIDTH=16></TD>
<!-- 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>

           <TD VALIGN=TOP ALIGN=RIGHT><B>9:40</B></TD>
           <TD WIDTH=16></TD>
<!-- 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>

           <TD VALIGN=TOP ALIGN=RIGHT><B>10:05</B></TD>
           <TD WIDTH=16></TD>
<!-- 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>

          <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>

           <TD VALIGN=TOP ALIGN=RIGHT><B>10:45</B></TD>
           <TD WIDTH=16></TD>
<!-- 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>

           <TD VALIGN=TOP ALIGN=RIGHT><B>11:10</B></TD>
           <TD WIDTH=16></TD>
<!-- 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>

           <TD VALIGN=TOP ALIGN=RIGHT><B>11:35</B></TD>
           <TD WIDTH=16></TD>
<!-- 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>

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