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Warsaw University

Warsaw University. Interdisciplinary Centre for Mathematical and Computational Modelling. http://www.icm.edu.pl/. General information. Established at the Warsaw University in 1993 First CRAY (EL98) installed in 1994

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Warsaw University

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  1. Warsaw University Interdisciplinary Centre for Mathematical and Computational Modelling http://www.icm.edu.pl/

  2. General information • Established at the Warsaw University in 1993 • First CRAY (EL98) installed in 1994 • HPC services for Polish scientific community within the framework of computational grants system • Wide range of services for scientific community and general public • Scientific staff involved in cooperation with the HPC users community

  3. Main research areas: • modelling in biomolecular sciences and biomedicine • modelling in material sciences • modelling in atmospheric and environmental sciences • visual modelling and data processing

  4. Resources:

  5. Users and their projects 158 projects active at the end of 2005 ICM external user projects – Papers containing results obtained with the use of ICM computational resources

  6. Examples of recent projects Dept. Of Physics, Warsaw Technical University: Properties of nuclei in the neutron star crust(P. Magierski) Institute of High Pressures, PAS: Nitrides and the blue laser (S. Krukowski) Dept. of Chemistry, Warsaw University: Ab initio modelling of weak interactions (T.M. Krygowski) Dept of Chemistry, Gdansk University: Theoretical prediction of protein structures and simulations of biochemical processes (A. Liwo)

  7. Services for Polish Scientific Community Online Virtual library • scientific databases and full-text digital publications repositories • archive of Polish scientific publications • VirLib – integrating system for uniform access to repositories nearing completion State academic licenses for scientific software

  8. Online Virtual library Resources • Abstract databases: Math, Inspec, Medline, Science Citation Index, Scopus (on-line) • Chemical databases: Beilstein, Gmelin, PDB • Full text journal collections: OBC archives, Elsevier (1500+ titles), Springer(400+), Kluwer(600+), EMIS, ACS • to be added in 2006: APS, AIP, Emerald, IEEE (on-line & local archive) Users consortium • Elsevier: 70 members (59 universities, 10 R&D institutes, PAS); over 50’000 full texts downloaded weekly • Springer & Kluwer: 50 members (inc. PAS); over 3000 full texts downloaded weekly • SCI-Ex, Inspec: 22 members (inc. PAS)

  9. Scientific software statewide licenses • Accelrys (13 institutional partners) • Tripos (11 partners) • Gaussian • Fluent (55 partners) • ANSYS (11 partners) • SAS (8 partners) Statewide licensing initiative includes tutorials, consulting, admittance to ICM computational resources

  10. Numerical WeatherForecasting Mesoscale model UMPL • In cooperation with the UK Met Office • Operational since 1997 • 144x116 grid covering Central Europe and Baltic Sea • 60 hrs forecasts run four times a day • Results available on WWW server with advanced visualization http://meteo.icm.edu.pl/

  11. GRID projects at ICM (2000-2004) European projects (EU IST): • EUROGRID (Nov. 2000 – Nov 2003) • ICM develops middleware for biomolecular applications, • ICM operates European grid for molecular biology • GRIP (2002 – 2003) • ICM deployed interoperable biomolecular applications • CROSSGRID (2002 – 2004) • ICM developed tools for grid monitoring and analysis • ICM deployed weather forecasting applications on the grid • ATVN (2002 – 2003) • Academic Internet TV (atvn.icm.edu.pl)

  12. Current grid projects at ICM • Centre of Excelence for Multiscale Biomolecular Modelling, Bioinformatics and Applications (2002 – 2005) • grid workpackage – deployment of grid infrastructure for life sciences • UNIGRIDS (2004 – 2006) • ICM develops high level services (visualization, database access, access to remote instruments) • ICM deploys applications for UNICORE/GS • EGEE (2004-2006) • ICM operates HPC resources • ATVN (2004-2006) • ICM operates HPC resources

  13. ICM on the grid: • All production systems available with UNICORE middleware • UNICORE will be promoted to the users as preferred access to the resources ICM main activities in the EU grid projects: • middleware for biomolecular applications, • European grid for molecular biology (grid for protein folding) • tools for grid monitoring and analysis • deployment of weather forecasting applications on the grid • development of high level services (visualization, database access, access to remote instruments) ICM expertise in the grid technology: • UNICORE, UNICORE/GS, GPE • Globus, DataGrid tools, EGEE software

  14. Final remarks • Involved in the Centre of Advanced Technologies initiative • International Graduate College (with the University of Heidelberg IWR) • Organizer of a number of conferences (i.e. bi-yearly Inhibitors of Protein Kinases)

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