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Find out about the latest applications running on the GCS supercomputers. For projects from specific research fields, please chose from the list in the left column.

Direct Numerical Simulation of a Spatially Developing Mixing Layer With Temperature Gradient

Direct Numerical Simulation of a Spatially Developing Mixing Layer With Temperature Gradient

Direct numerical simulation (DNS) of turbulent mixing layers has been possible only in relatively recent times. In an ambitious project using HPC system JUQUEEN of JSC, scientists analysed the process of mixing layer formation in a flow configuration with sizeable compressibility effects by numerically reproducing the flow conditions of a well documented flow case with two turbulent streams. Large-scale direct numerical simulation were performed in a wide computational domain which included the two upstream turbulent boundary layers developing on the two sides of a zero-thickness splitter plate and their early merging region. The complexity of the flow, the extent of the computational box and the mesh size made the study extremely challenging in terms of CPU hours and memory requirements.

Principal Investigator: Francesco Grasso, Institut Aérotechnique, Conservatoire National des Arts et Métiers, Saint-Cyr-l'Ecole (France)
HPC Platform: JUQUEEN of JSC - Date published: July 2015

More: Direct Numerical Simulation of a Spatially Developing Mixing Layer With Temperature Gradient …

Copyright: Dr. Oliver Niehuis, ZFMK Bonn

Reconstructing Phylogenetic Trees from Whole Genomes and Transcriptomes

Leveraging the computing capacities of HPC system SuperMUC, computer scientists conducted large-scale evolutionary analysis projects of birds and insects. Input datasets comprising 50-100 transcriptomes (the entirety of all RNA molecules in a genome) or genomes that represent the species under study requires supercomputers. Just computing the plausibility of a single out of trillions and trillions of possible evolutionary scenarios requires several terabytes of main memory, and billions of arithmetic operations are required.

Principal Investigator: Alexandros Stamatakis, Heidelberg Institute for Theoretical Studies
HPC Platform: SuperMUC of LRZ - Date published: July 2015

More: Reconstructing Phylogenetic Trees from Whole Genomes and Transcriptomes …

XXL-Project on Hornet of HLRS: The Multicore Challenge: Petascale DNS of a Spatially-Developing Supersonic Turbulent Boundary Layer up to High Reynolds Numbers using DGSEM

The Multicore Challenge: Petascale DNS of a Spatially-Developing Supersonic Turbulent Boundary Layer up to High Reynolds Numbers using DGSEM

Scientists of the Institute of Aerodynamics and Gas Dynamics of the University of Stuttgart conducted a Direct Numerical Simulation of a spatially-developing supersonic turbulent boundary layer up to ReΘ=3878. For this purpose, they used the discontinuous Galerkin spectral element method (DGSEM), a very efficient DG formulation that is specifically tailored to HPC applications. It allowed the researchers to efficiently exploit the entire computational power available on the HLRS Cray XC40 supercomputer Hornet and to run the simulation with 93,840 processors without any performance losses.

Principal Investigator: Claus-Dieter Munz, Institute of Aerodynamics and Gas Dynamics, University of Stuttgart
HPC Platform: Hornet of HLRS - Date published: June 2015

More: The Multicore Challenge: Petascale DNS of a Spatially-Developing Supersonic Turbulent Boundary Layer up to High Reynolds Numbers using DGSEM …

Convection Permitting Channel Simulation

Convection Permitting Latitude-Belt Simulation Using the Weather Research and Forecasting (WRF) Model

Thanks to the availability of HLRS’s petascale HPC system Hornet, researchers of the Institute of Physics and Meteorology of the University of Hohenheim were able to run a highly complex climate simulation for a time period long enough to cover various extreme weather events on the Northern hemisphere at a previously unmatched spatial resolution. Deploying the highly scalable Weather Research and Forecasting (WRF) model on 84,000 compute cores of Hornet, the achieved results confirm an extraordinary quality with respect to the simulation of fine scale meteorological processes and extreme events.

Principal Investigator: Volker Wulfmeyer, Institute of Physics and Meteorology, University of Hohenheim
HPC Platform: Hornet of HLRS - Date published: June 2015

More: Convection Permitting Latitude-Belt Simulation Using the Weather Research and Forecasting (WRF) Model …

XXL-Project on Hornet of HLRS: Ion Transport by Convection and Diffusion

Prediction of the Turbulent Flow Field Around a Ducted Axial Fan

Exploiting the available computing capacities of supercomputer Hornet of the High Performance Computing Center Stuttgart, researchers from the Institute of Aerodynamics (AIA) of the RWTH Aachen University conducted a large-scale simulation run in their efforts to tackle the prediction of the acoustic field of a low pressure axial fan using computational aeroacoustics (CAA) methods. Goal of this project, which scaled to 92,000 compute cores of the HPC system Hornet, was to achieve a better understanding of the development of vortical flow structures and the turbulence intensity in the tip-gap of a ducted axial fan.

Principal Investigator: Wolfgang Schröder, Institute of Aerodynamics, RWTH Aachen University (Germany)
HPC Platform: Hornet of HLRS - Date published: June 2015

More: Prediction of the Turbulent Flow Field Around a Ducted Axial Fan …

XXL-Project on Hornet of HLRS: Ion Transport by Convection and Diffusion

Ion Transport by Convection and Diffusion

A research team of the Institute of Simulation Techniques and Scientific Computing of the University of Siegen leveraged the petascale computing power of HPC system Hornet for their research project Ion Transport by Convection and Diffusion. This large-scale simulation project stressed the available capacities of the HLRS supercomputer to its full extent as the simulation involved the simultaneous consideration of multiple effects like flow through a complex geometry, mass transport due to diffusion and electrodynamic forces. Goal of this project was to achieve a better understanding of the electrodialysis desalination process in order to identify methods and possibilities of how to optimize it.

Principal Investigator: Sabine Roller, University of Siegen, Institute of Simulation Techniques and Scientific Computing
HPC Platform: Hornet of HLRS - Date published: May 2015

More: Ion Transport by Convection and Diffusion …

XXL-Project on Hornet of HLRS: Ion Transport by Convection and Diffusion

Large-Eddy Simulation of a Helicopter Engine Jet

A research team of the Institute of Aerodynamics (AIA) of the RWTH Aachen University leveraged the petascale computing power of the HPC system Hornet for large-scale simulation runs which used the entirety of the system’s available 94,646 compute cores. The project “Large-Eddy Simulation of a Helicopter Engine Jet” aimed at analysing the impact of internal perturbations due to geometric variations on the flow field and the acoustic field of a helicopter engine jet. For this purpose, the researchers conducted highly resolved large-eddy simulations based on hierarchically refined Cartesian meshes up to 1 billion cells over a time span of 300 hours.

Principal Investigator: Wolfgang Schröder, Institute of Aerodynamics, RWTH Aachen University (Germany)
HPC Platform: Hornet of HLRS - Date published: June 2015

More: Large-Eddy Simulation of a Helicopter Engine Jet …

MATHECO - MAntle THErmo-chemical COnvection Simulations

Mantle Thermo-Chemical Convection Simulations (MATHECO)

Scientists of the German Aerospace Center Berlin (DLR) exploited the computing capacity of the petascale system Hornet of HLRS to study the convective dynamics and evolution of planetary interiors. The goal of the large-scale simulation project MATHECO (MAntle THErmo-chemical COnvection Simulations), which scaled to 54,000 compute cores of the supercomputer Hornet, was to gain further insights into the cooling history of planets and its influences on volcanic and tectonic surface processes.
  
Principal Investigator: Ana-Catalina Plesa, German Aerospace Center/DLR, Berlin (Germany)
HPC Platform: Hornet of HLRS - Date published: May 2015

More: Mantle Thermo-Chemical Convection Simulations (MATHECO) …

„Iceberg“ von Created by Uwe Kils (iceberg) and User:Wiska Bodo (sky). - (Work by Uwe Kils) http://www.ecoscope.com/iceberg/. Lizenziert unter CC BY-SA 3.0 über Wikimedia Commons - http://commons.wikimedia.org/wiki/File:Iceberg.jpg#/media/File:Iceberg.jpg

H2O@RUNG5 - Enabling the Next Level of Accuracy in First Principles Simulations at Finite Temperature: Double Hybrid DFT and RPA Simulation of Bulk Liquid Water

Despite its abundance and importance, water is still poorly understood. In fact, more than 100 anomalous properties of water are known, water ice floating on liquid water being the most eye-catching one. The origin of the complexity is the subtle forces between water molecules, which derive from electrostatic, repulsive, hydrogen bonding, and van der Waals interactions. Getting the balance between these forces right is key for all of soft matter, and the sensitivity of water makes it the ideal testcase.

Principal Investigator: Joost VandeVondele, Nanoscale Simulations, ETH Zurich (Switzerland)
HPC Platform: Hermit of HLRS - Date published: May 2015
More: H2O@RUNG5 - Enabling the Next Level of Accuracy in First Principles Simulations at Finite Temperature: Double Hybrid DFT and RPA Simulation of Bulk Liquid Water …

Glycosylated epidermal growth factor receptor (EGFR) in a lipid membrane. Glycans attached to glycosylation sites on the extracellular (upper) side of the membrane are rendered as stick models with transparent surfaces.

Unlocking the Role of Lipids in the Activation Mechanism of the Epidermal Growth Factor Receptor (EGFR)

Scientists from the Tampere University of Technology, Finland, have shown the profound importance of glycosylation in membrane receptor conformation. The researchers used extensive atomistic simulations together with biochemical experiments to show for EGFR that receptor conformation depends in a critical manner on its glycosylation.

Principal Investigator: Ilpo Vattulainen, Department of Physics, Tampere University of Technology (Finland)
HPC Platform: Hermit of HLRS - Date published: April 2015

More: Unlocking the Role of Lipids in the Activation Mechanism of the Epidermal Growth Factor Receptor (EGFR) …

Optical Simulations of Thin-Film Solar Cells

Optical Simulations of Thin-Film Solar Cells

Organic Photovoltaics are a promising thin-film solar cell technology since all the constituting layers can be processed from solution processable materials. In order to improve the efficiency of those solar cells it is necessary to optimize their light trapping ability. Different techniques were evaluated in a research project on SuperMUC of LRZ.

Principal Investigator: Christoph Pflaum, Department of Computer Science, University of Erlangen-Nürnberg (Germany)
HPC Platform: SuperMUC of LRZ - Date published: April 2015

More: Optical Simulations of Thin-Film Solar Cells …

Direct Numerical Simulation of the Gravitational Settling of Finite Size Particles in Homogeneous Flow

Direct Numerical Simulation of the Gravitational Settling of Finite Size Particles in Homogeneous Flow

A research project addressed the fundamental mechanisms and processes involved in the dynamics of a large number of rigid particles settling under the influence of gravity in an initially quiescent fluid, as well the characteristics of the particle-induced flow field.

Principal Investigator: Markus Uhlmann, Institute for Hydromechanics, Karlsruhe Institute of Technology/KIT (Germany)
HPC Platform: SuperMUC of LRZ - Date published: April 2015

More: Direct Numerical Simulation of the Gravitational Settling of Finite Size Particles in Homogeneous Flow …

Numerical Simulation of Engine-Inlet Stall at Low Speed Range With Reynolds-Stress Turbulence Models

Numerical Simulation of Engine-Inlet Stall at Low Speed Range With Reynolds-Stress Turbulence Models

One of the major limiting factors of the flight operational range of transport aircraft is the inlet separation of engine. The overall aim of this project is to provide an efficient numerical method able to compute the large range of spectral scales present in flows during the separation process.

Principal Investigator: Daniela Gisele François, Institut für Strömungsmechanik, TU Braunschweig (Germany)
HPC Platform: Hermit of HLRS - Date published: April 2015

More: Numerical Simulation of Engine-Inlet Stall at Low Speed Range With Reynolds-Stress Turbulence Models …

Electron Acceleration in Non-Relativistic Shocks (EAINRS)

Electron Acceleration in Non-Relativistic Shocks (EAINRS)

Observations show that Earth is constantly bombarded by highly energetic particles that are called cosmic rays. A possible explanation for the origin of the cosmic rays as well as their energy distribution is particle acceleration at shock fronts. Several different physical processes take place there, but due to the large astrophysical distances it is, unfortunately, impossible to study these in-situ. One way out is large scale computer simulations.
  
Principal Investigator: Patrick Kilian, Lehrstuhl für Astronomie, Universität Würzburg (Germany)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: Electron Acceleration in Non-Relativistic Shocks (EAINRS) …

MD-Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys

Molecular Dynamics Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys

Aluminum alloys are widely used construction materials. A long tradition in metallurgy provides a lot of knowledge concerning the material behavior while different alloying surcharges are added or manufacturing processes are passed through. The strengthening in Aluminum-Copper alloys is based on different mechanisms, which are namely solid solution hardening, precipitate- and grain-boundary-strengthening. To investigate these empirical well known effects on atomistic length scale Molecular Dynamics (MD) simulations are indispensable.

Principal Investigator: Martin Hummel, IMWF, Universität Stuttgart (Germany)
HPC Platform: Hermit of HLRS - Date published: March 2015
More: Molecular Dynamics Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys …

Lattice QCD Investigations of Nuclear and Hadronic Properties

Lattice QCD Investigations of Nuclear and Hadronic Properties

The typical scale of Quantum Chromodynamics (QCD) is on the level of GeV (giga electron volt), but QCD should also describe nuclear physics, with has a typical scale of MeV (mega electron volt). This three orders of magnitude difference is a precision challenge, which scientists now were able to tackle in the proton-neutron system.

Principal Investigator: Zoltán Fodor, Institut für Theoretische Physik, FB-C, Universität Wuppertal (Germany)
HPC Platform: JUQUEEN of JSC - Date published: March 2015

More: Lattice QCD Investigations of Nuclear and Hadronic Properties …

High-Resolution Climate Predictions and Short-Range Forecasts to Improve the Process Understanding and the Representation of Land-Surface Interactions in the WRF Model in Southwest Germany (WRFCLIM)

High-Resolution Climate Predictions and Short-Range Forecasts to Improve the Process Understanding and the Representation of Land-Surface Interactions in the WRF Model in Southwest Germany (WRFCLIM)

Scientists from the University of Hohenheim (Stuttgart/Germany) aim to investigate and to improve the performance of regional climate simulations in Europe with the Weather Research and Forecast (WRF) model. The model is operated from 12 km down to the convection permitting scale of 3 km, for advancing process understanding.

Principal Investigator: Kirsten Warrach-Sagi, Institute of Physics and Meteorology, University of Hohenheim, Stuttgart (Germany)
HPC Platform: Hermit of HLRS - Date Published: March 2015

More: High-Resolution Climate Predictions and Short-Range Forecasts to Improve the Process Understanding and the Representation of Land-Surface Interactions in the WRF Model in Southwest Germany (WRFCLIM) …

Numerical Simulation of Gravity-Wave Breaking in the Atmosphere

Numerical Simulation of Gravity-Wave Breaking in the Atmosphere

The flow in the earth's atmosphere involves many complex features. One of these features are so-called gravity waves. They become important as soon as they break somewhere in the atmosphere, since this breaking results in a strong patch of turbulence for no apparent reason. In order to improve the basic understanding of the breaking process, scientists conducted high-resolution simulations of different types of gravity-wave breaking events.

Principal Investigator: Sebastian Remmler, Lehrstuhl für Aerodynamik und Strömungsmechanik, Technische Universität München (Germany)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: Numerical Simulation of Gravity-Wave Breaking in the Atmosphere …

Calculation of Tunneling Splittings of Vibrational Eigenstates of Malonaldehyde

Calculation of Tunneling Splittings of Vibrational Eigenstates of Malonaldehyde

Using the Heidelberg MCTDH package (Multi Configuration Time Dependent Hartree), Heidelberg based scientists investigated the spectral properties of malonaldehyde. The HPC resources of HLRS in Stuttgart served as computing platform for this project.

Principal Investigator: Hans-Dieter Meyer, Institute of Physical Chemistry, Universität Heidelberg (Germany)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: Calculation of Tunneling Splittings of Vibrational Eigenstates of Malonaldehyde …

Aerodynamic Investigations of Vortex Dominated and Morphing Aircraft Configurations with Active and Passive Flow Control

Aerodynamic Investigations of Vortex Dominated and Morphing Aircraft Configurations with Active and Passive Flow Control

For delta and diamond wing configurations, the flow field is typically dominated by large scale vortex structures, which originate from the wing leading-edges. With increasing angle of attack, the flow structures grow in size and become more and more unsteady. By use of active and passive flow control mechanisms, the vortex characteristics can be manipulated and controlled in some extent.

Principal Investigator: Christian Breitsamter, AER/TU München (Germany)
HPC Platform: SuperMUC of LRZ - Date published: March 2015

More: Aerodynamic Investigations of Vortex Dominated and Morphing Aircraft Configurations with Active and Passive Flow Control …

Dynamics of Multi-component Fluid  Dynamics in Porous Structures

Dynamics of Multi-Component Fluid Dynamics in Porous Structures

Scientists of the University of Rome (“Tor Vergata”) and the University of Eindhoven aimed to perform a systematic investigation of multi-component and/or multi-phase flow dynamics in porous matrices adopting a bottom-up, multi-scale approach based on a Lattice Boltzmann Method (LBM).

Principal Investigator: Mauro Sbragaglia, University of Roma (Italy)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: Dynamics of Multi-Component Fluid Dynamics in Porous Structures …

DNS/LES Studies of Turbulent Flows Based on the Cumulant Lattice Boltzmann Approach

DNS / LES Studies of Turbulent Flows Based on the Cumulant Lattice Boltzmann Approach

Scientists of the Technische Universität Braunschweig conduct Direct Navier-Stokes (DNS) and Large Eddy Simulation (LES) computations of turbulent flows which explicitly take into account specific pore scale geometries obtained from computer tomography imaging and do not use any explicit turbulence modeling.

Principal Investigator: Manfred Krafczyk, IRMB/TU Braunschweig (Germany)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: DNS / LES Studies of Turbulent Flows Based on the Cumulant Lattice Boltzmann Approach …

On the Gating Mechanism of Ligand-Gated Ion Channels (LGICs)

On the Gating Mechanism of Ligand-Gated Ion Channels (LGICs)

Ligand-gated ion channels (LGIC) play a central role in intercellular communication in the central and peripheral nervous systems as well as in non neuronal cells. Understanding their function at an atomic level of detail will be beneficial for the development of drug therapies against a range of diseases including Alzheimer's disease, schizophrenia, pain, and depression. By capitalizing on the increasing availability of high-resolution structures of both pentameric and trimeric LGICs we aim at elucidating the molecular mechanism underlying activation/deactivation by atomistic Molecular Dynamics (MD) simulations, which is essential to rationalize the design of potent allosteric modulators.

Principal Investigator: Marco Ceccini, ISIS, University of Strasbourg (France)
HPC Platform: SuperMUC of LRZ - Date published: March 2015

More: On the Gating Mechanism of Ligand-Gated Ion Channels (LGICs) …

Aerodynamics and Aeroacoustics of Complex Geometry Hot Jets

Aerodynamics and Aeroacoustics of Complex Geometry Hot Jets

With the projected demand for air transport set to double the world aircraft fleet by 2020 it is becoming urgent to take steps to reduce the environmental impact of take-off noise from aircraft. Scientists from the UK performed highly intensive Large Eddy Simulations (LES) of complex geometry jets with the major emphasis to use the LES CFD approach (Computational Fluid Dynamics) to enable improved prediction and to generate the necessary complex unsteady flow fields needed for acoustic modelling.

Principal Investigator: Richard Jefferson-Loveday, The University of Nottingham (U.K.)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: Aerodynamics and Aeroacoustics of Complex Geometry Hot Jets …

Nano-Gold at the Bio-Interface

Nano-Gold at the Bio-Interface

A team of scientists of the University of Jyväskylä in Finland leveraged the computing power of HLRS supercomputer Hermit with the aim to study the structure, surface chemistry and functionalization strategies of gold nanoclusters in water - having from a few tens to a few hundreds of gold atoms - and to research their interactions with enteroviruses.

Principal Investigator: Hannu Häkkinen, Nanoscience Center
University of Jyväskylä (Finland)
HPC Platform: Hermit of HLRS - Date published: March 2015

More: Nano-Gold at the Bio-Interface …

Direct Numerical Simulation of the Formation of Subaqueous Sediment Patterns

Direct Numerical Simulation of the Formation of Subaqueous Sediment Patterns

Scientists of the Institute for Hydrodynamics of the Karlsruhe Institute of Technology (KIT) have – for the first time – performed high-fidelity numerical simulations of the formation of sediment patterns in a channel flow configuration.

Principal Investigator: Markus Uhlmann, Institute for Hydrodynamics, Karlsruhe Institute of Technology/KIT (Germany)
HPC Platform: SuperMUC of LRZ - Date published: March 2015

More: Direct Numerical Simulation of the Formation of Subaqueous Sediment Patterns …

Ab Initio Modelling of the Adsorption in Giant Metal-Organic Frameworks: From Small Molecules to Drugs

Ab Initio Modelling of the Adsorption in Giant Metal-Organic Frameworks: From Small Molecules to Drugs

Metal-Organic Frameworks (MOFs) are a new class of materials that in the last decade have seen a paramount growth and are expected to have huge impact on the development of next-generation technologies. They consist of inorganic nodes (i.e. a metal ion or a cluster) connected through organic linkers to form a porous 3D framework. The combination of different nodes and linkers makes MOFs very versatile materials with interesting and promising applications in many fields, including: gas adsorption, catalysis, drug delivery, nonlinear optics.

Principal Investigator: Bartolomeo Civalleri, Department of Chemistry, University of Torino (Italy)
HPC Platform: SuperMUC of LRZ - Date published: March 2015
More: Ab Initio Modelling of the Adsorption in Giant Metal-Organic Frameworks: From Small Molecules to Drugs …

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