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POTENTIAL EGEE APPLICATIONS IN THE CZECH REPUBLIC INITIAL IDEAS

POTENTIAL EGEE APPLICATIONS IN THE CZECH REPUBLIC INITIAL IDEAS. Jan Kmuníček Institute of Computer Science & CESNET. Objectives. Applications structure/description. Requirements and potential drawbacks. Summary. Objectives. Applications structure/description.

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POTENTIAL EGEE APPLICATIONS IN THE CZECH REPUBLIC INITIAL IDEAS

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  1. POTENTIAL EGEE APPLICATIONS IN THE CZECH REPUBLIC INITIAL IDEAS Jan Kmuníček Institute of Computer Science & CESNET

  2. Objectives Applications structure/description Requirements and potential drawbacks Summary • Objectives • Applications structure/description • Requirements and potential drawbacks • Summary Summary

  3. OBJECTIVES

  4. Objectives • What research areas are active in the Czech Republic and ready to employ EGEE resources? • What are the potential risks that we should not overlook and how to avoid them? • How do we plan to contribute for EGEE project?

  5. APPLICATIONS STRUCTURE/DESCRIPTION

  6. Applications Structure • High Energy Physics • Computational Chemistry / Molecular Modelling • Technical and Materials Simulations

  7. Computational Chemistry • Research topics Studied systems DNAs, RNAs, enzymes complexes of RNAs with proteins Methodology molecular mechanics (MM), quantum mechanics (QM) combined approach (QM/MM) EGEE potential speedup of calculations by parallel execution enabling analyze more biologically significant systems

  8. Computational Chemistry • Research topics Studied systems conformational behavior of small molecules interaction of these molecules with proteins Methodology MM, QM using systematic conformational search EGEE potential shorten time-consuming calculation

  9. Computational Chemistry • Application programs Commercial software packages Gaussian, Gamess, Molpro, Amber Freely available packages (academic researchers) CPMD, Charmm, Gromacs, NWChem In-house written codes Cicada

  10. Technical and Materials Simulations • Research topics Studied systems deformation and dynamic processes termomechanics modeling of biomechanical systems Methodologies computational fluid dynamics (CFD), computational solid mechanics (CSM), finite element analysis (FEA) EGEE potential shorten time-consuming calculation

  11. Technical and Materials Simulations • Application programs Commercial software packages Fluent, LS-Dyna, Ansys, Star-CD, Abaqus PAM-Crash/PAM-Shock, MSC packages In-house written codes parallelization of molecular dynamics codes for computational mechanics

  12. REQUIREMENTS AND POTENTIAL DRAWBACKS

  13. Requirements and Drawbacks • Current situation Small application groups running commercial code No large development teams, some in-house development • Motivation for joining EGEE Partnering with other groups through EGEE Sharing costs of moving applications to EGEE • Critical task Find suitable research partners within European area

  14. Requirements and Drawbacks • Contributions to EGEE project Running own in-house programs Testing of other developed codes Support of other users using the same software equipment LOCAL training LOCALLY presented successful show cases

  15. Requirements and Drawbacks • Requirementsversus drawbacks All EGEE activities aimed to address global research comumunity in the Czech Republic have to preferably take place LOCALLY • Added value Integration of fragmented research groups across Europe

  16. SUMMARY

  17. Summary • NA3/NA4 phases activities Active participation is already running • Tasks to Solve “GRIDification” of commercial applications Helpdesk structure, selection of request tracking systém Rules for dedicated webpages, tutorials and manuals kmunicek@ics.muni.cz

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