Warsaw University

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Warsaw University

• Interdisciplinary Centre
• for Mathematical
• and Computational
• Modelling

http//www.icm.edu.pl/
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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

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Main research areas

• modelling in biomolecular sciences and biomedicine

• modelling in material sciences

• modelling in atmospheric and
  environmental sciences

• visual modelling and data processing

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Resources
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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
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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)
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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

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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 RD
  institutes, PAS) over 50000 full texts
  downloaded weekly
• Springer Kluwer 50 members (inc. PAS) over
  3000 full texts downloaded weekly
• SCI-Ex, Inspec 22 members (inc. PAS)

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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

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Numerical Weather Forecasting

• 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/
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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)

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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

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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

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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)