High Performance Computing in Science & Engineering - 21st Results and Review Workshop of the HLRS

Research & Science
High Performance Computing in Science & Engineering - 21st 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: September 27, 2018

Local registration available at the workshop.


Thursday, October 4th, 2018

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. Dietmar H. Kröner, Universität Freiburg
(Vice Chairman of the Steering Committee of HLRS)

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

9:15 DNS of compressible turbulent boundary layers with adverse pressure gradients
Christoph Wenzel, Johannes M. F. Peter, Björn Selent, Matthias B. Weinschenk,
Ulrich Rist, and Markus J. Kloker
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

9:40 Towards a Direct Numerical Simulation of Primary Jet Breakup with Evaporation
J. Reutzsch, M. Ertl, M. Baggio, A. Seck, and B. Weigand
Institute of Aerospace Thermodynamics, University of Stuttgart

10:05 Direct Numerical Simulation of Turbulent Flow Past an Acoustic Cavity Resonator
Lewin Stein and Jörn Sesterhenn
Institut für Strömungsmechanik und Technische Akustik, Technische Universität Berlin

10:30 Break

10:50 Application and Development of the High Order Discontinuous Galerkin Spectral
Element Method for Compressible Multiscale Flows
Andrea Beck, Thomas Bolemann, David Flad, Nico Krais, Jonas Zeifang,
and Claus-Dieter Munz
Institute of Aerodynamics and Gasdynamics, University of Stuttgart

11:15 SPH Predictions of Primary Breakup in Fuel Spray Nozzles for Jet Engines
T. F. Dauch, S. Braun, L. Wieth, M.C. Keller, G. Chaussonnet, J. Kaden, R. Koch,
and H.-J. Bauer
Institut für Thermische Strömungsmaschinen, Karlsruher Institut für Technologie (KIT)

11:40 Enhancement and Application of the Flow Solver FLOWer
Felix Frey, Johannes Herb, Johannes Letzgus, Pascal Weihing, Manuel Keßler,
and Ewald Krämer
Institut für Aerodynamik und Gasdynamik, Universität Stuttgart

12:05 Cavitation simulations of a tip leakage vortex for a NACA0009 hydrofoil
and a Francis turbine at stable full load operating point
Jonas Wack and Stefan Riedelbauch
Institut für Strömungsmechanik und Hydraulische Strömungsmaschinen,
Universität Stuttgart

12:30 Lunch

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

13:30 Towards clean propulsion with synthetic fuels: Computational aspects and analysis
Mathis Bode, Marco Davidovic, and Heinz Pitsch
Institute for Combustion Technology, RWTH Aachen University

13:55 Seasonal Simulation of Weather Extremes
Thomas Schwitalla, Volker Wulfmeyer, and Kirsten Warrach-Sagi
Institute of Physics and Meteorology, University of Hohenheim

14:20 Climate change studies for Germany and Europe using high resolution
WRF simulations
Kirsten Warrach-Sagi, Viktoria Mohr, Josipa Milovac, Thomas Schwitalla,
and Volker Wulfmeyer
Institute of Physics and Meteorology, University of Hohenheim

14:45 Break

Session 3: Computer Science and Miscellaneous Topics
Chairman: Prof. Dr. Dietmar H. Kröner, Universität Freiburg

15:05 PetaFLOP Molecular Dynamics for Engineering Applications
Philipp Neumann, Nikola Tchipev, Steffen Seckler, Matthias Heinen, Jadran Vrabec,
and Hans-Joachim Bungartz
Department of Informatics, Universität Hamburg

15:30 Load-Balancing and Spatial Adaptivity for Coarse-Grained Molecular Dynamics
Steffen Hirschmann, Michael Lahnert, Carolin Schober, Malte Brunn,
Miriam Mehl, and Dirk Pflüger
Institute for Parallel and Distributed Systems, University of Stuttgart

15:55 Efficient scalable solvers for poroelasticity problems
Arne Nägel and Gabriel Wittum
Goethe-Center for Scienti c Computing, Goethe-Universität Frankfurt

16:20 Multiphase-field modeling and simulation of martensitic phase transformation
in heterogeneous materials
E. Schoof, C. Herrmann, D. Schneider, J. Hötzer, and B. Nestler
Institut für Angewandte Materialien, Karlsruher Institut für Technologie (KIT)

16:45 A multi-resolution approach to the simulation of protein complexes
in a membrane bilayer
Goutam Mukherjee, Prajwal Nandekar, Ghulam Mustafa, Stefan Richter,
and Rebecca C. Wade
Molecular and Cellular Modeling (MCM),
Heidelberg Institute for Theoretical Studies (HITS)

17:10 Break

17:15 Poster Session

High-fidelity direct numerical simulation of supercritical channel flow
using discontinuous Galerkin spectral element method
Fabian Foell, Sandeep Pandey, Xu Chu, Claus-Dieter Munz, Eckart Laurien,
and Bernhard Weigand
Institute of Nuclear Technology and Energy Systems (IKE), University of Stuttgart

DNS investigation of flow over rough surfaces wit varying topography
Pourya Forooghi
Institute of Fluid Mechanics, Karlsruhe Institute of Technology (KIT)

Fundamental questions in turbulent drag reduction at high values of
the Reynolds number
Davide Gatti
Institute of Fluid Mechanics, Karlsruhe Institute of Technology (KIT)

Simulation of an Air-Assisted Jet Atomizer Operating at High Pressure
with the SPH Method
G. Chaussonnet, S. Braun, T. Dauch, M. Keller, J. Kaden, C. Schwitzke, T. Jakobs,
R. Koch, and H.-J. Bauer
Institut für Thermische Strömungsmaschinen, Karlsruher Institut für Technologie (KIT)

CFD Simulations in Complex Nuclear Containment Configurations
A. Mansour, C. Kaltenbach, and E. Laurien
Institute of Nuclear Technology and Energy Systems, University of Stuttgart

Improved Vectorization for Efficient Chemistry Computations in OpenFOAM
for Large Scale Combustion Simulations
Thorsten Zirwes, Feichi Zhang, Jordan A. Denev, Peter Habisreuther,
Henning Bockhorn, and Dimosthenis Trimis
Steinbuch Centre for Computing, Karlsruhe Institute of Technology (KIT)

Land-Surface Atmosphere Feedback Studies with WRF Large-Eddy Simulations
Hans-Stefan Bauer, Jianhui Wei, Stephan Adam, Paolo Mori, and Volker Wulfmeyer
Institute of Physics and Meteorology, University of Hohenheim

Simulations of clouds and their coupling with circulation using the ICON atmosphere model
Aiko Voigt, Leonhard Gantner, and Norbert Kalthoff
Institute of Meteorology and Climate Research, Department Troposphere Research,
Karlsruhe Institute of Technology (KIT)

Inter-code communication schemes for black-box multi-physics
Florian Lindner, Miriam Mehl, Amin Totounferoush, and Peter Vollmer
Institut für parallele und verteilte Systeme, Simulation großer Systeme,
Universität Stuttgart

Project Report High Fidelity Monte Carlo (HIFIMC)
B. Weinhorst, D. Leichtle, A. Cufar, A. Häußler, M. Mertens, E. Nunnenmann,
P. Pereslavtsev, Y. Qiu, P. Raj, A. Travleev, and U. Fischer
Institut für Neutronenphysik und Reaktortechnik, Karlsruher Institut für Technologie (KIT)

Molecular Modeling and Simulation: Force Field Development, Evaporation
Processes and Thermophysical Properties of Mixtures
Tatjana Janzen, Robin Fingerhut, Matthias Heinen, Andreas Köster,
Y. Mauricio Muñoz-Muñoz, and Jadran Vrabec
Lehrstuhl für Thermodynamik und Energietechnik, Universität Paderborn

KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets
Marcel Bornemann, Paul F. Baumeister, Rudolf Zeller, and Stefan Blügel
Institute for Advanced Simulation and Peter Grünberg Institut,
Forschungszentrum Jülich

Accurate and efficient spin-spin zero-field splitting calculations
for extended periodic systems
T. Biktagirov, C. Braun, S. Neufeld, U. Gerstmann, and W.G. Schmidt
Department Physik, Universität Paderborn

Structure and dynamics at the solid/liquid interface
Samuel Ntim, Dominika Lesnicki, and Marialore Sulpizi
Institute of Physics, Johannes Gutenberg University Mainz

Inorganic and organic functionalisation of silicon studied by density
functional theory
Fabian Pieck, Lisa Pecher, Jan-Niclas Luy, and Ralf Tonner
Fachbereich Chemie, Philipps-Universität Marburg

Interactions between blood proteins and nanoparticles investigated using
molecular dynamics simulations
Timo Schäfer, Christian Muhl, Matthias Barz, Friederike Schmid,
and Giovanni Settanni
Institute of Physics, Johannes Gutenberg University Mainz

PAMOP2: Towards Exascale Computations Supporting Experiments and Astrophysics
B.M. McLaughlin, C.P. Ballance, M.S. Pindzola, P.C. Stancil, J.F. Babb, S. Schippers,
and A.M. Müller
Center for Theoretical Atomic, Molecular and Optical Physics,
Queens University Belfast, UK

Real-time lattice simulations of non-equilibrium photon production
Niklas Mueller, Oscar Garcia-Montero, Naoto Tanji, Juergen Berges
Institut für Theoretische Physik, Universität Heidelberg

Development of software-based methods for automatic and efficient generation
of submodels for a multi-level-optimization of crashworthy structures
Carlos J. Falconi D., Alexander F. Walser, Harman Singh, Simon Link,
Axel Schumacher, Leyre Benito Cia, Sven Trentmann, Claudius Schöne,
Peter Krause, and Christoph Fousette
Automotive Simulation Center Stuttgart e.V.

18:00 „Come together“ with Workshop Dinner and Poster Presentations

Friday, October, 5th, 2018

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

9:15 Mesoscale Simulation of Dislocation Microstructures at Internal Interfaces
Katrin Schulz ad Markus Sudmanns
Institute for Applied Materials, Computational Materials Science (IAM-CMS),
Karlsruhe Institute of Technology (KIT)

9:40 Sulfur in ethylene epoxidation on silver
Travis Jones
Department of Inorganic Chemistry,
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

10:05 Alternating Access Mechanism of an ABC Transporter:
Large-Scale Conformational Transitions from All-Atom MD Simulations
Hendrik Göddeke and Lars Schäfer
Institute of Theoretical Chemistry, Ruhr-University Bochum

10:30 Break

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

10:50 The TNG50 Simulation of the IllustrisTNG Project: Bridging the Gap Between Large
Cosmological Volumes and Resolved Galaxies
Dylan Nelson, Annalisa Pillepich, Volker Springel, Rüdiger Pakmor,
Lars Hernquist, Rainer Weinberger, Shy Genel, Mark Vogelsberger,
Federico Marinacci, Paul Torrey, and Jill Naiman
Max Planck Institute for Astrophysics, Garching

11:15 The QCD phase diagram from the lattice
S. Borsanyi, Z. Fodor, J. Günther, S.D. Katz, A. Pasztor, I.P. Vanquez,
C. Ratti, and K.K. Szabó
Department of Physics, University of Wuppertal

11:40 HypeBBH yearly report
Luciano Rezzolla, Federico Guercilena, and Elias Most
Institut für Theoretische Physik, Johann Wolfgang Goethe-Universität Mainz

12:05 Exploring many-body physics with Bose-Einstein condensates
O. E. Alon, V. S. Bagnato, R. Beinke, S. Basu, L. S. Cederbaum, B.Chakrabarti,
B. Chatterjee, R. Chitra, F. S. Diorico, S. Dutta, L. Exl, A.Gammal, S. K. Haldar,
S. Klaiman, C. Lévêque, R. Lin, N. J. Mauser, P. Molignini, L. Papariello, R. Roy,
K. Sakmann, A. I. Streltsov, G. D. Telles, M. C. Tsatsos, R. Wu, and A. U. J. Lode
Department of Mathematics and HCTPA, University of Haifa, Israel

12:30 Lunch

13:30 Awarding of Golden Spikes of HLRS

14:00 Tutorial
GCS Science Communication
Eric Gedenk, Gauss Centre for Supercomputing

14:20 Tutorial
Detecting and resolving a probably common performance drop
Soheil Soltani, HLRS

14:40 Tutorial
Workspace Management
Thomas Beisel, HLRS

15:00 Guided Tour
HLRS Supercomputer Facilities & Virtual Reality

16:15 End


<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 -->