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)

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

Internet

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

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

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

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

Chemistry GRID and its application for air pollution forecast

P-GRADE programs on the entire range of distributed systems

Super-computers

2100 2100 2100 2100

2100 2100 2100 2100

Clusters Grid

GFlops

Mainframes

P-GRADE

P-GRADE

P-GRADE

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

Chemistry GRID and its application for air pollution forecast

Migration in Grid

m0 m1

P-GRADEGUI

Szeged

Budapest n0 n1

Miskolc1

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

4P-GRADE program runs at the Budapest cluster

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

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

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

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