Latest Results Gauss Centre for Supercomputing e.V.

LATEST RESEARCH RESULTS

Find out about the latest simulation projects run on the GCS supercomputers. For a complete overview of research projects, sorted by scientific fields, please choose from the list in the right column.

Life Sciences

Principal Investigator: Frauke Gräter, Interdisciplinary Center for Scientific Computing, Heidelberg University; and Group for Molecular Biomechanics, Heidelberg Institute for Theoretical Studies

HPC Platform used: JUWELS of JSC

Local Project ID: chhd33

Cells communicate with each other through biochemical as well as mechanical signals. Essential biological processes such as cell division are critically steered by the tension across the cell-cell contacts. Using extensive molecular dynamics simulations, scientists analyzed the underlying molecular principles of mechano-sensing at cell-cell contacts. These simulations can give first insights into how proteins present at the cell-cell contact change their structure and localization and thereby help to sense mechanical stimuli. The findings can help understanding the mechanisms by which tissues, e.g. skin, grow along the direction of pulling forces which were applied by adding virtual springs into the simulation system.

Elementary Particle Physics

Principal Investigator: Ferdinand Evers, Institute of Theoretical Physics, University of Regensburg

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr53lu

The general interest of the researchers of this project is in disordered thin film superconductors within the Boguliubov-deGennes (BdG) theory of the attractive-U Hubbard model in the presence of on-site disorder; the sc-fields are the particle density n(r) and the gap function ∆(r). For this case, system sizes unprecedented in earlier work are being reached. They allow to study phenomena emerging at scales substantially larger than the lattice constant, such as the interplay of multifractality and interactions, or the formation of superconducting islands. For example, it is being observed that the coherence length exhibits a nonmonotonic behavior with increasing disorder strength already at moderate interaction strength.

Elementary Particle Physics

Principal Investigator: Frithjof Karsch, Universität Bielefeld, Faculty of Physics

HPC Platform used: JUWELS and JUQUEEN of JSC

Local Project ID: chbi08

Using the vast computing power of the HPC system JUWELS of JSC, an international team of physicists – the HotQCD Collaboration – simulates almost massless quarks and reveals another piece in the puzzle of how hot quarks and gluons behave under extreme thermal conditions.

Elementary Particle Physics

Principal Investigator: Bin Liu, Hartmut Ruhl, Ludwig-Maximilians-Universität München, Faculty of Physics, Chair for Computational and Plasma Physics

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr92na

High-energy ion-beam therapy of tumours has many advantages compared with conventional radiation therapy. Ion beams generated by synchrotron accelerators have been used in many medical institutions. However, a synchrotron accelerator has a large footprint (soccer field size) and is expensive. With the rapid development of high power laser technology, a laser-plasma ion accelerator is a more compact (table-size) and inexpensive alternative. Ion wave breaking acceleration which happens in laser-driven foam-like plasma targets is a promising regime for designing controllable high-energy high-quality ion accelerators. To gain a deeper knowledge on it, researchers carried out 3D simulations on SuperMUC using the Plasma-Simulation-Code (PSC).

Life Sciences

Principal Investigator: Timothy Clark, Friedrich-Alexander-Universität Erlangen-Nürnberg, Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials

HPC Platform used: SuperMUC, SuperMUC-NG

Local Project ID: pr74su

The approximately 800 G-protein coupled receptors (GPCRs) in the human genome regulate communication across cell walls. They are targeted by approximately 40% of all marketed drugs. The project uses molecular-dynamics (MD) simulations to investigate ligand binding and receptor activation processes in GPCRs. An activation index for Class A GPCRs has been developed from a series of µsec molecular-dynamics simulations and tested for 275 published X-ray structures.  Binding of the α-domain of G proteins to GPCRs has also been characterized in detail. Metadynamics simulations in conjunction with unbiased MD simulations demonstrated the effect of mutations on the GPCR-ligand interaction in the histamine H1 receptor.

Materials Sciences and Chemistry

Principal Investigator: Prof. Dr. Lars Pastewka, IMTEK – Department of Microsystems Engineering, University of Freiburg

HPC Platform used: JUQUEEN and JUWELS of JSC

Local Project ID: chka18

Roughness of many natural and engineered surfaces follows a scaling law called self-affine scaling. In project chka18, the origins of self-affine have been investigated using Molecular Dynamics simulations. It was shown that the self-affine roughness emerges naturally during deformation of initially flat surfaces in different materials.

Environment and Energy

Principal Investigator: Hans-Stefan Bauer, Institute of Physics and Meteorology, University of Hohenheim

HPC Platform used: Hazel Hen of HLRS

Local Project ID: WRFSCALE

Numerical models are excellent tools to improve our understanding of atmospheric processes across scales since they provide a consistent 4D representation of the atmosphere. Project WRFSCALE consists of different sub-projects, applying the Weather Research and Forecasting (WRF) model at resolutions between 3 km and 100 m, performing investigations in the fields of data assimilation, bio-geoengineering and boundary layer research. By increasing the resolution to 100 m, the model starts to explicitly resolve the representation of turbulence. With such simulations and comparisons to high-resolution observations, it is the aim to better understand the turbulent boundary layer and its interaction with the underlying land surface.

Environment and Energy

Principal Investigator: Carsten Eden, Institut für Meereskunde, Universität Hamburg

HPC Platform used: JUQUEEN of JSC

Local Project ID: chhh28

The Atlantic Meridional Overturning Circulation transports warm tropical surface water towards northern Europe and returns cold water at depth to the world’s ocean. At the same time it plays a significant role in the global carbon cycle through the ocean’s ability to dissolve carbon dioxide. This overturning is thus of great climatic importance, but a complete picture of its driving forces has not yet emerged due to several observational and theoretical challenges. Using realistic coarse and high resolution ocean models, scientists investigated the ocean response to changes in wind stress and the ability of meso-scale eddy parameterisations to simulate that response.

Computational and Scientific Engineering

Principal Investigator: Andrea Beck(1), Claus-Dieter Munz(1), Christian Rohde(2), (1) Institute of Aerodynamics and Gas Dynamics, University of Stuttgart, (2) Institute of Applied Analysis and Numerical Simulation, University of Stuttgart

HPC Platform used: Hazel Hen of HLRS

Local Project ID: SEAL

In order to quantify the uncertainty due to stochastic input in computer fluid dynamic simulations, researchers from the Institute of Aerodynamics and Gas Dynamics developed an Uncertainty Quantification framework and applied it to direct noise computations of aeroacoustic cavity flows. Simulations have been performed with the discontinuous Galerkin spectral element method on HPC system Hazel Hen at the High Performance Computing Center Stuttgart (HLRS). The aim of this investigation is to gain insight into the sensitivity of uncertain input with respect to the acoustic results and to get a reliable comparison between numerical and experimental results.

Computational and Scientific Engineering

Principal Investigator: Jordan A. Denev, Steinbuch Centre for Computing, Karlsruhe Institute of Technology

HPC Platform used: JUWELS of JSC

Local Project ID: chka20

The simulation of turbulent, partially premixed flames constitutes a challenge due to the complex interplay of the mixing process of fuel and oxidizer, chemical reactions and turbulent flow. Therefore, a detailed numerical simulation of an experimentally investigated flame of laboratory scale has been performed, which allows to study these fundamental interactions in great detail. The results have been compiled into a database which aids the improvement of future combustion simulations. The simulation has been performed with an in-house solver based on OpenFOAM, which includes several performance optimizations to maximize the hardware utilization on supercomputers.

Computational and Scientific Engineering

Principal Investigator: Wolfgang Polifke, Department of Mechanical Engineering, Technische Universität München

HPC Platform used: SuperMUC, Phase I and II

Local Project ID: pr94yu

Combustion noise is an undesirable, but unavoidable by-product of turbulent combustion in, e.g., stationary gas turbines or aeronautical engines. This project combines Large Eddy Simulation (LES) of turbulent, reacting flow with advanced System Identification (SI) – a form of supervised machine learning –  to infer reduced-order models of combustion noise. Models for the source of noise on the one hand, and the flame dynamic response to acoustic perturbations on the other, are estimated to make possible the flexible and computationally efficient prediction of combustion noise across a wide variety of combustor configurations.

Environment and Energy

Principal Investigator: Daniel Told, Max Planck Institute for Plasma Physics, Garching (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr27fe

In nuclear fusion experiments, researchers routinely heat hot gases up to temperatures of 100 million degrees in order to create the conditions needed for energy-producing fusion reactions. Turbulence is one of the main obstacles on the way to sustaining these conditions reliably. A particular challenge is found in the plasma edge, where turbulence is suppressed by a self-organized transport barrier. Researchers from the Max-Planck Institute for Plasma Physics have made important progress to understanding the turbulence in this region, leveraging resources provided by the Gauss Centre for Supercomputing.

Computational and Scientific Engineering

Principal Investigator: Oriol Lehmkuhl, Barcelona Supercomputing Center

HPC Platform used: SuperMUC of LRZ

Local Project ID: pn69fa

New wind harnessing generators that gather energy through a phenomenon known as vortex-induced vibrations could represent a new frontier for renewable energy. Researchers of the Barcelona Supercomputing Centre have been using high-performance computing system SuperMUC of the Leibniz Supercoputing Centre to help advance this technology.

Computational and Scientific Engineering

Principal Investigator: Jörg Schumacher, Institute of Thermodynamics and Fluid Mechanics, TU Ilmenau (Germany)

HPC Platform used: JUWELS of JSC

Local Project ID: chil12

Recent direct numerical simulations in closed slender Rayleigh-Bénard convection cells advanced to Rayleigh numbers of Ra = 1015 which were never obtained before and reveal a classical turbulent transport law for the heat transfer from the bottom to the top of the cell which is based on the concept of marginally stable boundary layers. Our simulations were able to resolve the complex dynamics inside the thin boundary layers at the top and bottom plates of the convection cell and to determine a steady increase of the turbulent fluctuations without an abrupt transition near the wall for a range of 8 orders of magnitude in Rayleigh number.

Elementary Particle Physics

Principal Investigator: Gerrit Schierholz, Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

HPC Platform used: JUQUEEN and JUWELS of JSC

Local Project ID: chde07

Understanding the internal structure of the nucleon is an active field of research with important phenomenological implications in high-energy, nuclear and astroparticle physics. Nucleon structure functions and their derivatives, parton distribution functions (PDFs) and generalized parton distribution functions (GPDs), teach us how the nucleon is built from quarks and gluons, and how QCD works. Beyond that, the cross section for hadron production at the LHC relies upon a precise knowledge of PDFs.

Materials Sciences and Chemistry

Principal Investigator: Christoph Pflaum, Department of Computer Science, University of Erlangen-Nürnberg (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr87fe

Within this project, the goal is to study and develop novel approaches to boost the performance of thin film solar cells. For this, 3D optical simulation of the photovoltaic devices is performed by discretizing Maxwell’s equations. A sophisticated light management is important to construct thin-film solar cells with optimal efficiency. The light management is based on suitable nano structures of the different layers and materials with optimized optical properties. The design, development and test of new solar cell prototypes with respect to an optimal light management are time consuming processes. For this reason, suitable models and simulation techniques are required for the analysis of optical properties within thin-film solar cells.

Computational and Scientific Engineering

Principal Investigator: Theresa Trummler, Steffen Schmidt, Chair of Aerodynamics and Fluid Mechanics, Technische Universität München

HPC Platform used: SuperMUC, Phase I and II

Local Project ID: pr86ta

Recent developments in direct injection systems aim at increasing the rail pressures to more than 3000 bar for Diesel and 1000 bar for gasoline, to enhance liquid break-up and mixing which in turn improves combustion and reduces emissions. Higher flow accelerations, however, imply thermo-hydrodynamic effects, e.g. cavitation, which occurs when the pressure locally drops below saturation conditions and the liquid vaporizes. The subsequent collapse of such vapor structures causes the emission of strong shock-waves leading to material erosion. But cavitation can also be beneficial by promoting primary jet break-up, thus the ability to predict cavitation and cavitation erosion during the early stages of design of fuel injectors is desirable.

Life Sciences

Principal Investigator: Michal H. Kolář, Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-prot

The proteasome is a large biomolecular complex responsible for protein degradation. Recent experimental data revealed that there is an allosteric communication between a core and regulatory parts of the proteasome. In the project, researchers have used atomistic simulations to study molecular details of the allosteric signal – in their study triggered by a covalent inhibitor. While the inhibitor causes only subtle structural changes, the proteasome-wide fluctuation changes may explain the self-regulation of the biomolecular machine.

Computational and Scientific Engineering

Principal Investigator: Frank Holzäpfel, German Aerospace Center (DLR), Institute of Atmospheric Physics

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr63zi

Aircraft wake vortices pose a potential threat to following aircraft. Highly resolving numerical simulations provide valuable in-sights in the physics of wake vortex behaviour during different flight phases and under various environmental conditions. Hybrid simulation techniques introduce the flowfield around detailed aircraft geometries into an atmospheric environment that controls the vortical aircraft wake until its decay. The vision of virtual flight in a realistic environment is addressed by the two-way coupling of two separate flow solvers. To mitigate the risk of wake encounters and thereby to improve runway capacity, so-called plate lines have been developed and tested at Vienna airport.

Elementary Particle Physics

Principal Investigator: Owe Philipsen, Institute for Theoretical Physics, Goethe-Universität Frankfurt

HPC Platform used: JUQUEEN of JSC

Local Project ID: hkf8

Using HPC system resources available at the Jülich Supercomputing Centre, scientists of the Institute for Theoretical Physics of the Goethe-Universität in Frankfurt/Germany are performing extensive simulations to theoretically predict the properties of the phase transition from nuclear matter to a quark gluon plasma state.