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

Requirements and potential drawbacks Applications structure/description Objectives Summary Objectives Applications structure/description Requirements and potential drawbacks Summary Summary

OBJECTIVES

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?

APPLICATIONS STRUCTURE/DESCRIPTION

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

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

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

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

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

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

REQUIREMENTS AND POTENTIAL DRAWBACKS

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

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

Requirements and Drawbacks Requirements versus 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

SUMMARY

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