PRACE awards 320 million compute hours to ten European research projects

28.07.2010

Ten research projects, five from Germany, two from the UK one each from Italy, the Netherlands and Portugal, have been awarded access to the PRACE infrastructure. In total 321.4 Million compute core hours were granted. Sixty-eight applications requesting a total of 1870 Million compute hours were received in this call, which was the first opportunity for researchers to apply for PRACE resources.

The successful research projects are in the fields of astrophysics, earth sciences, engineering, and plasma and particle physics including collaborators from 31 Universities and research institutes in 12 countries. These projects will have access to JUGENE, IBM BlueGene/P, hosted by the Gauss-Centre for Supercomputing member site in Jülich, Germany, which is the first Petascale HPC system available to researchers through PRACE. It is the fastest computer in Europe available for public research.

The projects were chosen for their high level of scientific and technical maturity, demonstrated need for Tier-0 resources, and the fact that they will able to achieve significant scientific results within the initial grant period of four month. All proposals underwent a peer review process including PRACE technical and scientific assessment.

The following ten projects were granted access to PRACE resources. More information on the projects is available at http://www.prace-project.eu/hpc-access/page-11/. The 1st PRACE Regular Call for one year allocation is open until 15th August for projects from all scientific areas. More information can be found at: http://www.prace-project.eu/hpc-access/prace_first_regular_call.doc

• Simulation of electron transport in organic solar cell materials
  Jochen Blumberger, University College London, London, UK

• Excess proton at water/hydrophobic interfaces: A Car-Parrinello MD study
  Paolo Carloni, German Research School for Simulation Sciences GmbH, Jülich, Germany
• Parallel space-time approach to turbulence: computation of unstable periodic orbits and the dynamical zeta function
  Peter Coveney, University College of London, London, UK
• QCD Thermodynamics with 2+1+1 improved dynamical flavors
  Zoltán Fodor, Bergische Universitaet Wuppertal, Wuppertal, Germany
• Ab initio Simulations of Turbulence in Fusion Plasmas
  Frank Jenko, Max Planck Institute for Plasma Physics (IPP), Garching, Germany
• Providing fundamental laws for weather and climate models
  Harmen Jonker, Delft University, Delft, the Netherlands
• Plasmoid Dynamics in Magnetic Reconnection
  Nuno Loureiro, Instituto Superior Técnico, Lisbon, Portugal
• A dislocation dynamics study of dislocation cell formation and interaction between a low angle grain boundary and an in-coming dislocation
  Dierk Raabe, Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany
• Type Ia supernovae from Chandrasekhar-mass white dwarf explosions
  Friedrich Röpke, Max-Planck-Gesellschaft, Garching, Germany
• QCD Simulations for Flavor Physics in the Standard Model and Beyond
  Silvano Simula, INFN, Rome, Italy

About PRACE

The Partnership for Advanced Computing in Europe (PRACE) is an international non-profit association with its seat in Brussels. The PRACE Research Infrastructure (RI) provides a persistent world-class High Performance Computing (HPC) service for scientists and researchers from academia and industry. The PRACE leadership systems form the apex of the performance pyramid and are well integrated into the European HPC ecosystem. The preparation and implementation of the PRACE RI receive EC funding under grants RI-211528 and FP7-261557.

URL: http://www.prace-ri.eu

About CSC

CSC - IT Center for Science Ltd. is a non-profit limited company administered by the Ministry of Education, Science and Culture. Having core competences in modeling, computing and information services, CSC provides versatile IT services, support and resources for academia, research institutes, and companies. The Funet communication links provide research workers with Finland's widest selection of scientific software and databases and Finland's most powerful supercomputers.

CSC represents Finland in the PRACE Research Infrastructure.

More about awarded projects

Simulation of electron transport in organic solar cell materials

Jochen Blumberger’s (University College London, London, UK) research group will carry out massively parallel computations to achieve a step change in microscopic understanding of electron transport in organic solar cell materials. To this end they will use a dedicated electronic structure method that they have recently implemented in the Car-Parrinello molecular dynamics (CPMD) code. The latter is well parallelized, based on MPI, and can take advantage of petascale architectures.

Organic solar cells are envisaged as a promising alternative to silicon based solar cells. They are cheap and easy to produce, light and flexible, and easily deployed on windows, walls or roofs. However, their small light-to-electricity conversion efficiencies and limited durability have prevented widespread use and commercialization so far. One reason for the low conversion efficiencies are (among others) recombinations of the photogenerated electrons with the holes before they reach the electrode.

This project was awarded 24,6 million core hours.

Excess proton at water/hydrophobic interfaces: A Car-Parrinello MD study

Paolo Carloni’s (German Research School for Simulation Sciences GmbH, Jülich, Germany) research group will perform ab initio molecular dynamics of an excess proton in the presence of a water/decane mixture as used experimentally. They plan to calculate the free energy of the process using thermodynamic integration and determine at which distance from the surface it is most probable that the proton localizes.

Recent experimental evidence shows unambiguously that, at room conditions, excess protons are located close to hydrophobic surfaces in liquid mixtures, in contrast to intuitive considerations. Shedding light on structural and energetic facets of this issue is crucial to describe correctly key biochemical processes such as protein folding and ligand/target interactions. So far, approaches have been mostly used classical modeling or empirical quantum-mechanical methods. The latter have suggested that the process is driven by enthalpy, which overcompensates the entropy penalty. First principle study reported so far did not address the energetics of the processes.

This project was awarded 40,4 million core-hours.

Parallel space-time approach to turbulence: computation of unstable periodic orbits and the dynamical zeta function

Peter Coveney’s (University College of London, London, UK) research group will apply a novel methodology that efficiently utilizes petascale resources in the computation of turbulent quantities from first principles. The challenge of predicting the properties of turbulent fluids is one of the most important fundamental problems still faced by current research, sometimes hailed as the last great unsolved problem from classical mechanics. It is of the utmost practical relevance in areas as diverse as weather forecasting, transport and dispersion of pollutants, gas flows in engines, blood circulation and cosmology.

This project was awarded 17 million core-hours.

QCD Thermodynamics with 2+1+1 improved dynamical flavors

Zoltán Fodor’s (Bergische Universitaet Wuppertal, Wuppertal, Germany) research group will go with their simulations "back in time" to the early universe and to temperatures close to the transition that combined quarks and gluons to form protons and neutrons which in turn then combined to form the atomic nuclei that we see now all around us. They simulate the (quantum) theory describing the "strong" interactions between quarks and gluons, called quantum chromodynamics (QCD). In the past they have successfully used complex and demanding simulations to calculate the temperature scale, at which the transition occurred. Now, in this new project, they will again use simulations "to go back in time" to analyze more closely the properties of strongly interacting matter under "extreme conditions".

This project was awarded 63 million core-hours.

Ab initio Simulations of Turbulence in Fusion Plasmas

Frank Jenko’s (Max Planck Institute for Plasma Physics (IPP), Garching, Germany) present project represents an important contribution to the European effort to employ Petascale (and later Exascale) computing for fusion energy applications. Its main goal is to use the latest version of the plasma turbulence code GENE to perform a number of millenium-type simulations which are closely linked to the international flagship fusion experiment ITER - one of the most challenging scientific projects to date and currently under construction in Southern France.

This project was awarded 50 million core-hours.

Providing fundamental laws for weather and climate models

Harmen Jonker’s (Delft University, Delft, the Netherlands) project aims to provide the growth-rate law for the evolution of atmospheric boundary layers. For weather, climate, and air quality models, it is of vital importance to correctly forecast the evolution of the boundary layer, which grows in time due to daytime heating and wind-shear. Both (surface) heating and wind-shear produce strong turbulence, which in turn mixes heat, momentum, and bio(chemical) species originating from the surface, over the entire depth of the boundary layer; hence, any inaccurate prediction of the boundary layer height results in flawed predictions of scalar concentrations, e.g., temperature, humidity, greenhouse gases and pollutants.

This project was awarded 35 million core-hours.

Plasmoid Dynamics in Magnetic Reconnection

Nuno Loureiro’s (Instituto Superior Técnico, Lisbon, Portugal) research group will investigate magnetic reconnection in complex plasmoid dominated regimes.

Most of the theoretical and numerical models of magnetic reconnection are characterized by stationary laminar configurations. However, this is valid only for relatively small systems with only a modest scale separation between the global system size and the relevant microphysical scales. In contrast, many space- and astrophysical reconnecting systems are tremendously large compared with their corresponding microphysical scales, and so the scalings obtained in small-system studies cannot be reliably extended to these systems. In fact, it was recently realised (Loureiro, Schekochihin & Cowley, Phys. Plasmas 2007; Samtaney et al., Phys. Rev. Lett. 2009) that the classical steady state reconnection solutions are themselves unstable for large enough systems. The reconnection process for such systems is then inherently non-steady and very dynamic, characterized by the intermittent formation and ejection of secondary magnetic islands, or plasmoids.

The detailed investigation of magnetic reconnection in these complex plasmoid dominated regimes is the aim of this proposal. It is conjectured that not only do plasmoids strongly affect the reconnection rate and the efficiency of the energy conversion mechanisms, but also that the transition from slow to fast reconnection may be linked and enabled by plasmoid formation.

This project was awarded 20 million core-hours.

A dislocation dynamics study of dislocation cell formation and interaction between a low angle grain boundary and an in-coming dislocation

Dierk Raabe’s (Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany) research group will study the dislocation physics during plastic deformation of metals, focusing on the microstructure evolution (cell structure formation) and the interaction between a low angle grain boundary (LAGB) and an in-coming dislocation. Discrete Dislocation Dynamics (DDD) models simulate explicitly the motion, multiplication and interaction of dislocation lines, the carrier of plasticity in crystalline materials, in response to an applied load.

To simulate the dislocation cell structure formation, both the sample volume and the amount of plastic deformation have to exceed the most computationally expensive simulations (volume: 5 µm on a side; plastic deformation 1.7%) run on Thunder and Blue Gene/L computers at the Lawrence Livermore National Laboratory.

This project was awarded 15,6 million core-hours.

Type Ia supernovae from Chandrasekhar-mass white dwarf explosions

Friedrich Röpke’s (Max-Planck-Gesellschaft, Garching, Germany) research group aim to shed light on the physics of the explosion mechanism of type Ia supernovae. Over the past years, detailed astronomical observations have revealed that SNe Ia are not as uniform as assumed previously. It seems that different sub-classes exist among them. This not only requires a detailed understanding in order to improve the accuracy of distance determination, but may also be a key to understanding the explosion process in general.

With detailed three-dimensional hydrodynamic simulations and subsequent radiative transfer simulations Röpke’s research group aim at demonstrating that type Ia supernova results from Chandrasekhar-mass white drawf explosions. Group’s models will help to better understand a particular sub-class of Type Ia supernovae and, in addition, provide insights into the general physical mechanism of these astronomical events.

This project was awarded 23,6 million core-hours.

QCD Simulations for Flavor Physics in the Standard Model and Beyond

Silvano Simula’s (INFN, Rome, Italy) research group will make use of the gauge configurations with four flavors of dynamical quarks produced or under production by the European Twisted-Mass Collaboration (ETMC). Thanks to such configurations all quenching effects for the light, strange and charm sectors will be removed. This will allow reaching an unprecedented accuracy in LQCD calculations. For the calculation they will adopt new powerful algorithms, like the stochastic approach for the evaluation of all-to-all propagators or the implementation of non-periodic boundary conditions to inject arbitrary values of momenta on the lattice.

They plan to use the non-perturbative RI-MOM determinations of all the relevant renormalization constants, which require the production of dedicated gauge ensembles with four light mass-degenerate quarks. Such a renormalization study is already in progress by the ETMC. In the cases of the neutron EDM and of the nucleon sigma-term the evaluation of (fermionic) disconnected diagrams is required. Such diagrams are well known to be very noisy on the lattice. We plan to use suitable stochastic procedures, which however require high-performance computing machines due to the large number of stochastic sources used for the all-to-all propagator inversions.

This project was awarded 35 million core-hours.