Chemistry GRID and its application for air pollution forecast

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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)

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Research area Grid systems

• Interconnection of geographically distributed
  and high performance or large number of resources
  to solve complex problems

Internet
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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
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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

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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

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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

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

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Migration in Grid
Szeged
P-GRADE GUI
Budapest
Miskolc
m0
m1
n0
n1
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Goals IIIComplex 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

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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

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Application for air pollution forecast

• Distribution of ozone near to surface
• Aug. 1998
• Potential users
• environmental authorities
• local governments
• media

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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