23rd Results and Review Workshop of the HLRS

Thursday, October 8th, 2020

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 GCS-Aflo
Comparison of two airfoils for active drag reduction in turbulent flow
Marian Albers, Matthias Meinke, and Wolfgang Schröder
Institute of Aerodynamics, RWTH Aachen University

Application of a JPEG 2000-based data compression algorithm to DNS of compressible
turbulent boundary layers up to Re = 6600
Christoph Wenzel, Patrick Vogler, Johannes M. F. Peter, Markus J. Kloker, and Ulrich Rist
Institut für Aerodynamik und Gasdynamik (IAG), Universität Stuttgart

Finite-size particle dynamics and scalar transport in turbulent open channel flow
over a mobile sediment bed (GCS-PASC)
Michael Krayer, Markus Scherer, and Markus Uhlmann
Institute for Hydromechanics, Karlsruhe Institute of Technology (KIT)

10:15 PoroDNS
Turbulence modulation and energy transfer in turbulent channel flow
coupled with one-side porous media
Xu Chu, Wenkang Wang, Johannes Müller, Hendrik Von Schöning, Yanchao Liu, and Bernhard Weigand
Institut für Thermodynamik der Luft- und Raumfahrt (ITLR), Universität Stuttgart

10:35 Break

Progress in IAG's rotorcraft simulation framework
Manuel Keßler, Felix Frey, Johannes Letzgus, Constantin Öhrle, Jakob Thiemeyer, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics (IAG), University of Stuttgart

11:15 rautopo
Simulation of flow over pseudo-random rough surfaces
J. Yang, A. Stroh, and P. Forooghi
Institut für Strömungsmechanik, Karlsruher Institut für Technologie

11:35 sphgeom
3D Predictions of the Primary Breakup of Fuel in Spray Nozzles for Aeroengines
T.F. Dauch, G. Chaussonnet, M.C. Keller, M. Okraschevski, C. Ates, R. Koch, and H.-J. Bauer
Institut für Thermische Strömungsmaschinen, Karlsruher Institut für Technologie

11:55 WEALoads
CFD Study of an Offshore Wind Turbine in Maintenance Conditions
Marion Cormier, Patrick Letzgus, Thorsten Lutz, and Ewald Krämer
Institut für Aerodynamik und Gasdynamik (IAG), Universität Stuttgart

12:15 Lunch Break

Session 2: Reactive Flows, Transport and Climate Research
Prof. Dr. Dietmar H. Kröner, Universität Freiburg
Prof. Dr. Markus Uhlmann, Karlsruher Institut für Technologie

13:15 dnsComb
Implementation of an Efficient Synthetic Inflow Turbulence-Generator
in the Open-Source Code OpenFOAM for 3D LES/DNS Applications
Flavio Cesar Cunha Galeazzo, Feichi Zhang, Thorsten Zirwes, Peter Habisreuther,
Henning Bockhorn, Nikolaos Zarzalis, and Dimosthenis Trimis
Institut für Verbrennungstechnik, Engler-Bunte-Institut, Karlsruher Institut für Technologie

13:35 HRCM
Regional Climate Simulations with COSMO-CLM: CORDEX Africa and CORDEX FPS Convection
Gerd Schädler, Hendrik Feldmann, and Hans-Jürgen Panitz
Institut für Meteorologie und Klimaforschung, Karlsruher Institut für Technologie

Publication and analyses of high-resolution regional climate simulations for Europe
Kirsten Warrach-Sagi
Institute of Physics and Meteorology, University of Hohenheim

The role of lateral terrestrial water flow on land atmospheric water pathways
J. Arnault, H. Kunstmann, and G. Jung
Institut für Meteorologie und Klimaforschung - Atmosphärische Umweltforschung

14:35 Break

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

14:50 ATICSI
Sliding shear induced dynamic grain-refinement in polycrystalline metal surfaces
Pedro A. Romero, Angelika Brink, Matthias Scherge, and Michael Moseler
Fraunhofer-Institut für Werkstoffmechanik IWM, Fraunhofer, Freiburg

15:10 DiHu
Multi-physics multi-scale HPC simulations of skeletal muscles
Aaron Krämer, Benjamin Maier, Tobias Rau, Felix Huber, Thomas Klotz, Thomas Ertl,
Dominik Göddeke, Miriam Mehl, Guido Reina, and Oliver Röhrle
Institut für Modellierung und Simulation Biomechanischer Systeme, Universität Stuttgart

15:30 MMHBF2
Molecular modeling and simulation: model development, thermodynamic properties,
scaling behavior and data management
Matthias Heinen, René S. Chatwell, Simon Homes, Gabriela Guevara-Carrion, Robin Fingerhut,
Maximilian Kohns, Simon Stephan, Martin T. Horsch, and Jadran Vrabec
Thermodynamik und Thermische Verfahrenstechnik, TU Berlin

15:50 ShapeOptCompMat
High-Performance Shape Optimization for Linear Elastic Models of Epidermal Cell Structures
José Pinzon, Martin Siebenborn, and Andreas Vogel
High Performance Computing in the Engineering Sciences, Ruhr University Bochum

16:10 Break

16:25 GCS-MDDC
Load Balanced Particle Simulation with Automated Algorithm Selection
Philipp Neumann, Fabio Gratl, Steffen Seckler, and Hans-Joachim Bungartz
Chair for High Performance Computing, Helmut-Schmidt-Universität Hamburg

16:45 Biocat
Design of Biocatalysts
Henrique Carvalho and Jürgen Pleiss
Institut für Biochemie und Technische Biochemie, Universität Stuttgart

17:05 Break

17:10 Poster Session (000-START)
After the break out rooms are started, we all meet first in room 000-START.
Then all presenters go to their poster room and stay there as contact person. All others are invited to walk around.

--- CFD ---

CPE (001-CFD-CPE) poster as pdf
Preliminary study of the description of particle settling behaviour by shape parameters
via lattice Boltzmann simulations
Colin Bretl, Robin Trunk, Hermann Nirschl, Gudrun Thäter, Marcio Dorn, and Mathias J. Krause
Institut für Angewandte und Numerische Mathematik, Lattice Boltzmann Research Group
Karlsruhe Institute of Technology

FS3D (002-CFD-FS3D) poster as pdf
Towards the Numerical Determination of the Splashing Threshold of Two-component Drop Film Interactions
Jonas Steigerwald, Matthias Ibach, Jonathan Reutzsch, and Bernhard Weigand
Institut für Thermodynamik der Luft- und Raumfahrt, Universität Stuttgart

GCS-Sopf (003-CFD-GCS-Sopf) poster as pdf
Numerical Analysis of Ethanol and 2-Butanone Direct Injection in an Internal Combustion Engine
Tim Wegmann, Sven Berger, Matthias Meinke, and Wolfgang Schröder
Institute of Aerodynamics, RWTH Aachen University

hpcdg (004-CFD-hpcdg) poster as pdf
Increasing the Flexibility of the High Order Discontinuous Galerkin Framework FLEXI
towards Large Scale Industrial Applications
Andrea Beck, Min Gao, Daniel Kempf, Patrick Kopper, Nico Krais, Marius Kurz,
Jonas Zeifang, and Claus-Dieter Munz
Institute for Aerodyamics and Gas Dynamics, University of Stuttgart

LESHCTF (005-CFD-LESHCTF) poster as pdf
Numerical analysis of stratified T-junction mixing flows
Cenk Evrim and Eckart Laurien
Institute of Nuclear Technology and Energy Systems (IKE), University of Stuttgart

SCBOPT (006-CFD-SCBOPT) poster as pdf
Studies on the Applicability of a Simplified Gust Simulation Approach in the CFD Code TAU
Jens Müller, Marco Hillebrand, Michael Schollenberger, Maximilian Ehrle,
Thorsten Lutz, and Ewald Krämer
Institute of Aerodynamics and Gas Dynamics (IAG), University of Stuttgart

--- Reactive Flows ---

DNSbomb (007-Rea-DNSbomb) poster as pdf
Implementation of Lagrangian Surface Tracking for High Performance Computing
Thorsten Zirwes, Feichi Zhang, Jordan A. Denev, Peter Habisreuther,
Henning Bockhorn, and Dimosthenis Trimis
Steinbuch Centre for Computing & Engler-Bunte-Instittute, Karlsruhe Institute of Technology

--- Transport and Climate Research ---

WRFSCALE (008-Cli-WRFSCALE) poster as pdf
WRF simulations to investigate processes across scales (WRFSCALE)
Hans-Stefan Bauer, Thomas Schwitalla, Oliver Branch, and Rohith Thundathil
Institut für Physik und Meteorologie, Universität Hohenheim

ICON-ART (009-Cli-ICON-ART) poster as pdf
Modelling of composition-climate interactions with ICON-ART
R. Ruhnke, P. Braesicke, M. Braun, C. Diekmann, C. Scharun, J. Schröter,
B.-M. Sinnhuber, M. Sinnhuber, and M. Weimer
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology

--- Materials Research ---

postli (010-Mat-postli) poster as pdf
Atomistic simulation of post lithium ion batteries
Holger Euchner
Helmholtz Institute Ulm, Karlsruhe Institute of Technology

--- Miscellaneous Topics ---

McSAFE (011-Mis-McSAFE) poster as pdf
High-Performance Monte Carlo Methods for SAFETY Demonstration -
From Proof of Concept to Realistic Safety Analysis and Industry Applications (McSAFE)
Manuel García, Diego Ferraro, Luigi Mercatali, and Victor Sanchez
Institut für Neutronenphysik und Reaktortechnik, Karlsruher Institut für Technologie

pace3d (012-Mis-pace3d) poster as pdf
Phase-field simulations with the grand potential approach
M. Seiz, P. Hoffrogge, H. Hierl, A. Reiter, D. Schneider, and B. Nestler
Institut für Angewandte Materialien, Computational Materials Science (IAM-CMS)
Karlsruher Institut für Technologie

--- Computer Science ---

lamd (013-Inf-lamd) poster as pdf
Load-Balancing and Spatial Adaptivity for Coarse-Grained Molecular Dynamics Applications
Dirk Pflüger, Andreas Kronenburg, Colin W. Glass, and Steffen Hirschmann
Institut für Parallele und Verteilte Systeme, Universität Stuttgart

--- Bioinformatics ---

MY-ATRIA (014-Bio-MY-ATRIA) poster as pdf
MY-ATRIA project at ForHLR II - 2019/2020 annual project report
Luca Azzolin and Olaf Dössel
Institut für Biomedizinische Technik, Karlsruher Institut für Technologie

--- Molecules, Interfaces, and Solids ---

HDQM-MCT (015-Mol-HDQM-MCT) poster as pdf
Calculation of global, high-dimensional Potential Energy Surface fits in canonical
decomposition form using Monte-Carlo Methods: application to the Eigen cation
Markus Schröder, Hans-Dieter Meyer, and Oriol Vendrell
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg

2DSFG (016-Mol-2DSFG) poster as pdf
Ab initio molecular dynamics simulation of vibrational energy relaxation at the solid/liquid interface
Dominika Lesnicki and Marialore Sulpizi
Physics, Johannes Gutenberg University Mainz

FCSS (017-Mol-FCSS) poster as pdf
Tuning the conductivity of metallic nanowires by hydrogen adsorption
Kris Holtgrewe, Ferdinand Ziese, Johannes Bilk, Mike N. Pionteck, Kevin Eberheim,
Felix Bernhardt, Christof Dues, and Simone Sanna
Institut für Theoretische Physik and Center for Materials Research,
Justus- Liebig-Universität Gie├čen

--- Physics ---

BBHDISKS (018-Phy-BBHDISKS) poster as pdf
BBHDISKS: Accreting Supermassive Black Hole Binaries
Roman Gold, Luciano Rezzolla, Ludwig Jens Papenfort, Samuel Tootle, Hector Olivares,
Elias Most, Ziri Younsi, Yosuke Mizuno, Oliver Porth, and Christian Fromm
Institute for Theoretical Physics, Goethe University Frankfurt

GCS-PAMOP2 (019-Phy-GCS-PAMOP2) poster as pdf
Project Report GCS-PAMOP2
C. Ballance and J. Wilms
Remeis-Observatory & ECAP, FAU Erlangen-Nürnberg

--- Structural Mechanics ---

CVPC-FRP (020-Str-CVPC-FRP) poster as pdf
Continuous Virtual Process Chain for Fibre-Reinforced Polymers
Poppe, Galking, Dörr, Krauß, and Bernath
Institute of Vehicle System Technology | Lightweight Technology, Karlsruhe Institute of Technology

18:10 Break

18:15 Social Event "Virtual beer garden" starts in room (000-START)
To create a pleasant atmosphere, we would like to encourage you to move from your workplace to a comfortable place in your home. Please provide snacks or fingerfood and something to drink for you! We will first meet together in the main room (preferably with video) and then go together to room 000-START. Afterwards we can spread out on the "tables" and talk in small groups. Of course you have the opportunity to move freely between the "tables" in the "beer garden conference".
We have prepared 4 large theme tables (CFD, Transport-Climate, Physics-Chemistry, Miscellaneous) and 10 small tables for small group discussions (SOCIAL-smalltable)

Friday, October, 9th, 2020

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

9:15 Supramol
Computational study of confinement effects in molecular heterogeneous catalysis
Hamzeh Kraus, Julia Rybka, Ulrich Tallarek, and Niels Hansen
Institut für Technische Thermodynamik und Thermische Verfahrenstechnik,
Universität Stuttgart

9:35 ABCMD
Caught in the Act: All-Atom Molecular Dynamics Simulations of Substrate Transport
in the ABC Exporter TM287/288
Hendrik Göddeke and Lars Schäfer
Institute of Theoretical Chemistry, Ruhr University Bochum

9:55 ATINT
Anderson Transitions and Interactions
Ferdinand Evers, Matthias Stosiek, and Felix Weiner
Institut I - Theoretische Physik, University of Regensburg

10:15 NFFinQDs
Simulation of the spin dynamics in quantum dots subjected
to periodic optical excitation
Philipp Schering, Philipp W. Scherer, and Götz S. Uhrig
Lehrstuhl für Theoretische Physik I, Technische Universität Dortmund

10:35 Break

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

10:55 GCS-HQCD
Hadronic contributions to the anomalous magnetic moment of the muon from Lattice QCD
M. Cè, A. Gérardin, G. von Hippel, B. Hörz, R. J. Hudspith, H.B. Meyer, K. Miura, D. Mohler,
K. Ottnad, S. Paul, A. Risch, T. San José, S. Schaefer, J. Wilhelm, and H. Wittig
Institute of Nuclear Physics, Johannes Gutenberg-Universität Mainz

11:15 GCS-Prot
Atomistic simulations of the human proteasome inhibited by a covalent ligand
Michal H. Kolàr, Lars V. Bock, and Helmut Grubmüller
Department of Theoretical and Computational Biophysics,
Max Planck Institute for Biophysical Chemistry, Göttingen

11:35 MCTDHB
MCTDH-X: The multiconfigurational time-dependent Hartree method
for indistinguishable particles high-performance computation project
A. U. J. Lode, O. E. Alon, M. A. Bastarrachea-Magnani, A. Bhowmik, A. Buchleitner,
L. S. Cederbaum, R. Chitra, E. Fasshauer, L. de Forges de Parny, S. K. Haldar,
C. Lévêque, R. Lin, L. B. Madsen, P. Molignini, L.Papariello, F. Schäfer,
A. I. Strelstov, M. C. Tsatsos, and S. E. Weiner
Institute of Physics, University of Freiburg

11:55 Lunch Break and meeting of Steering Committee
The Steering Committee meets in the room (Steering Committee) for spike decision.

13:00 Awarding of Golden Spikes of HLRS

13:15 Tutorial
“Enhanced user support and examples of successful efficiency optimization activities”
Peter Wauligmann (HLRS), Yevgeniya Kovalenko (HLRS), Philipp Offenhäuser (HPE), and Björn Dick (HLRS)

14:15 End

anytime HLRS - HAWK - Virtual Tour 1

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