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. Chemistry GRID and its application for air pollution forecast Research area: Grid systems  Interconnection of geographically distributed and high performance or large number of resources to solve complex problems Interne t

3. Chemistry GRID and its application for air pollution forecast 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. Chemistry GRID and its application for air pollution forecast 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 warning plans

5. Chemistry GRID and its application for air pollution forecast Goals I: Chemistry GRID  Strong collaboration with SYMBEX (EU COST) project  Establishment of an integrated international metalaboraty, and development of common chemistry software systems  5 chemist and 5 IT partners from 6 countries MTA SZTAKI, MTA KKKI  P-GRADE system (MTA SZTAKI): common tool for the parallelisation of applications  Task: integration of P-GRADE in SYMBEX 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. Chemistry GRID and its application for air pollution forecast 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. Chemistry GRID and its application for air pollution forecast P-GRADE programs on the entire range of distributed systems Super- computers 2100 Clusters Grid GFlops Mainframes P-GRADE

8. Chemistry GRID and its application for air pollution forecast 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. Chemistry GRID and its application for air pollution forecast Migration in Grid m0m1 P-GRADE GUI Szeged Budapest n0n1 Miskolc 1 P-GRADE program downloaded to Miskolc cluster 2 P-GRADE program runs at the Miskolc cluster Miskolc cluster overloaded => checkpointing 3 P-GRADE program migrates to Budapest 4 P-GRADE program runs at the Budapest cluster

10. Chemistry GRID and its application for air pollution forecast Goals III: Complex collaborative application  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. Chemistry GRID and its application for air pollution forecast 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. Chemistry GRID and its application for air pollution forecast Application for air pollution forecast  Distribution of ozone near to surface  Aug. 1998  Potential users  environmental authorities  local governments  media

13. Chemistry GRID and its application for air pollution forecast Summary  Goals:  Chemistry GRID co-operation with SYMBEX (EU COST) project  Application development for Chemistry GRID P-GRADE parallel development environment  Further development of P-GRADE for execution of Grid program Migration of applications in Grid Grid resource information system  Complex collaborative application: air pollution forecast in Hungary distribution of ozone near to surface level