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Chemistry GRID and its application for air pollution forecast

Chemistry GRID and its application for air pollution forecast. Computer and Automation Research Institute of the Hungarian Academy of Sciences (MTA SZTAKI) Hungarian Meteorological Service (OMSZ) Institute of Chemistry, Chemical Research Center of the Hungarian Academy of Sciences (MTA KKI)

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Chemistry GRID and its application for air pollution forecast

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  1. Chemistry GRID and its application for air pollution forecast Computer and Automation Research Institute of the Hungarian Academy of Sciences (MTA SZTAKI) Hungarian Meteorological Service (OMSZ) Institute of Chemistry, Chemical Research Center of the Hungarian Academy of Sciences (MTA KKI) Department of Physical Chemistry, Eötvös University (ELTE FKT)

  2. Research area: Grid systems • Interconnectionof geographically distributedand high performance or large number of resourcesto solve complex problems Internet

  3. Hungarian Cluster Grid(Ministry of Education) • 2002 : 42 PC Linux clusters with 882 PCs • 2003 : 99 PC Linux clusters with 2079 PCs 2.5 Gb/s Internet

  4. Goals of the joint project • GRID, as a distributed system built to support a specific scientific area • Chemistry GRID • GRID, as a distributed supercomputing system • Parallel execution of chemical applications • GRID, as a distributed IT system for supporting complex collaborative work • technical preparation: forecast of air pollution, smag warningplans

  5. Goals I: Chemistry GRID • Strong collaboration with SYMBEX (EU COST) project • Establishment of an integrated international metalaboraty, and development of commonchemistry software systems • 5 chemistand 5 IT partnersfrom 6 countries • MTA SZTAKI, MTA KKKI • P-GRADE system (MTA SZTAKI): common tool for the parallelisation of applications • Task:integration of P-GRADE inSYMBEX Grid • Hungarian chemical programs, which are parallelised in P-GRADE, will be capable to run on SYMBEX Grid • Hungarian chemists will be able to access to the SYMBEX Grid

  6. Parallelisation of programs: P-GRADE (MTA SZTAKI) • Integrated graphical program development environment • Efficient parallelisation of sequential programs • Support for each stage of development life-cycle • design • execution • debugging • performance analysis

  7. 2100 2100 2100 2100 2100 2100 2100 2100 P-GRADE programs on the entire range of distributed systems GFlops P-GRADE P-GRADE P-GRADE Super-computers Grid Mainframes Clusters

  8. Goals II: Supercomputing Grid • Tasks: • parallelisation of specific chemical applications by means of P-GRADE development environment: • modelling: kinetics/dynamics of elementary reactions (MTA KKKI) • modelling of reaction-diffusion systems with sophisticated chemical mechanisms – calculation of air pollution (ELTE FKT) • Further development of P-GRADE to support Grid applications: • Migration of applications in the Grid • Development of efficient information system for handling of grid resources

  9. P-GRADE program runsat the Miskolccluster P-GRADE program downloaded to Miskolc cluster 1 3 P-GRADE program runs at theBudapestcluster 4 2 Miskolc clusteroverloaded=> checkpointing P-GRADE program migrates to Budapest Migration in Grid Szeged P-GRADE GUI Budapest Miskolc n0 n1 m0 m1

  10. Goals III:Complex collaborativeapplication • Task: • Forecast of air pollution in Hungary • Modelling of air polluted atmosphere by parallel applications – ozone near to surface (ELTE FKT, MTA KKKI, MTA SZTAKI) • Integration to meteorological forecasting program (OMSZ) • EU directive on the measurement of surface ozone: • obligatory short-range forecasting • information providing to resident population

  11. Application for air pollution forecast • Execution • Short-range forecast - operative running (OMSZ) • supercomputer (IBM Regatta) • co-operating with ALADIN meteorological forecast model • Technical preparation of smog warning plans • Running on the grid  larger computational capacity • Simulation of the former smog events and analysis of the efficiency of smog alarm plans • Demonstration project for the further complex Grid applications

  12. Application for air pollution forecast • Distribution of ozone near to surface • Aug. 1998 • Potentialusers • environmental authorities • local governments • media

  13. Summary • Goals: • Chemistry GRID • co-operation withSYMBEX(EU COST) project • Application development for Chemistry GRID • P-GRADE paralleldevelopmentenvironment • Further development of P-GRADE for execution of Grid program • Migration of applicationsin Grid • Grid resourceinformationsystem • Complex collaborativeapplication: air pollution forecast inHungary • distribution of ozone near to surface level

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