MMM@HPC Project coordination Coordinator In charge for HPC/grid - PowerPoint PPT Presentation

Multiscale Materials Modelling on High Performance Computer Architectures MMM@HPC Project coordination Coordinator In charge for HPC/grid aspects Dr. Wolfgang Wenzel Dr. Ivan Kondov Institute of Nanotechnology Steinbuch Centre for Computing Karlsruhe Institute of Technology Karlsruhe Institute of Technology Germany Germany The project MMM@HPC is funded by the 7th Framework Programme of the European Commission within the Research Infrastructures with grant agreement number RI-261594.

Motivation, objectives and main concept Application Protocols → Workflows Application interfaces → GridBeans UNICORE Client  Great progress in computational materials science (methods & HPC) UNICORE Services  However it still lacks:  Integration on different size and time HPC Architecture scales to address real-life problems  Community and e-infrastructures with both industry and academia involvement Ivan Kondov, MMM@HPC: Multiscale Materials Modelling on High Performance Computer Architectures 2 e-Infrastructure Concertation meeting , Geneva, November 5, 2010

Application example OLED Simulations (WP9 JRA2)  QM/MM interface simple: no covalent bond breaking  MM/KMC interface complex, but conceptually simple  KMC/FEA interface necessary to simulate whole device QM scale MM scale Coarse-grained scale Continuum scale Turbomole Amber Kinetic Monte Carlo Elmer MOPAC Gromacs End-bridging MC FEAP BigDFT Deposit Transporter VASP DL_POLY GPAW LAMMPS Ivan Kondov, MMM@HPC: Multiscale Materials Modelling on High Performance Computer Architectures 3 e-Infrastructure Concertation meeting , Geneva, November 5, 2010

Partners Participant Acronym Country Karlsruhe Institute of KIT Germany Nokia Technology (Coordinator) CSC Commissariat à l'énergie CEA France atomique CINECA Bologna CINECA Italy STFC CSC - IT Center for Science CSC Finland UMONS Korea Institute of Science KIST Korea and Technology Sony KIT CEA Nokia Research Center NOKIA Finland Sony SONY Germany CINECA UPA Science and Technology STFC UK Facilities Council University of Mons UMONS Belgium University of Patras UPA Greece Ivan Kondov, MMM@HPC: Multiscale Materials Modelling on High Performance Computer Architectures 4 e-Infrastructure Concertation meeting , Geneva, November 5, 2010

Overview of infrastructure • Diverse & modular Workflows and other Services • Open & extendable UNICORE • Secure & stable • Efficient, adaptable Application Integration • Maintainable & accessible GridBeans • Graphical User Interface • OLEDs (MINOTOR/BASF) Key Applications • Li-Ion Batteries (CEA) • Carbon Devices (Nokia) Industry • Molecular Electronics (Sony) • Developers (Academics) Community Building • Resources (HPC Providers) • Users PRACE (Industry/SME/Academics) Ivan Kondov, MMM@HPC: Multiscale Materials Modelling on High Performance Computer Architectures 5 e-Infrastructure Concertation meeting , Geneva, November 5, 2010