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UNICORE Integration into a Science Gateway for MoSGrid

UNICORE Integration into a Science Gateway for MoSGrid. Sandra Gesing Faculty of Science, Center for Bioinformatics sandra.gesing@uni-tuebingen.de 11/17/2010. Motivation. Numerous applications for molecular simulations and docking , e.g. Materials science Structural biology

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UNICORE Integration into a Science Gateway for MoSGrid

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  1. UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing Faculty of Science, Center for Bioinformatics sandra.gesing@uni-tuebingen.de 11/17/2010

  2. Motivation • Numerousapplicationsformolecularsimulationsanddocking, e.g. • Materials science • Structuralbiology • Drug design • Sophisticatedtoolsandalgorithmssupportscientists • High-performancecomputingfacilitiesareavailable Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  3. Motivation • Drawbacks of using molecular simulations and docking • Usability of tools limited • Complexity of methods • Lack of graphical user interfaces • Complexity of infrastructures • Many end users lack computer science background • ⇒ Need of self-explanatory and intuitive user interfaces • ⇒ A sciencegatewayformolecularsimulations • anddocking Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  4. MoSGrid Molecular Simulation Grid (D-Gridproject) Goal • Providing users with Grid access to molecular simulation tools and docking tools via a portal • Domain Quantum Calculation • Domain Molecular Dynamics • Domain Docking Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  5. Portals • Single point of entry • Possibility to customize views and tools • Store user preferences • No installation of software on the end-user side • No firewall issues Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  6. MoSGrid in a nutshell Portal WS-PGRADE Workflow Structure Recipe Result High-levelmiddlewareservicelevel gUSE Object Storage Devices Gridresources UNICORE 6 XtreemFS Result Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  7. WS-PGRADE Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  8. gUSE grid User Support Environment User interface WS-PGRADE High-levelmiddlewareservicelayer gUSE Workflow storage Application repository gUSEinformationsystem Workflow engine Submitters Logging Gridresources middlewarelayer UNICORE 6 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  9. gUSE submitter • Interface GridService • actionJobSubmit • actionJobAbort • actionJobOutput • actionJobStatus • actionJobResource JOB1 JOB3 JOB4 JOB2 Workflow engine JOBn Submitter GridService Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  10. gUSE submitter for UNICORE gUSE UNICORE 6 Resources actionJobSubmit UNICORE Atomic Services JOB1 JOB3 JOB4 JOB2 1 Security 2 Registry 3 Submitjob 5 Start job Workflow engine JOBn UNICORE submitter (UCC lib) Uspace 4 Upload data UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing

  11. gUSE submitter for UNICORE gUSE UNICORE 6 Resources actionJobAbort UNICORE Atomic Services JOB1 JOB3 JOB4 JOB2 2 Kill job Workflow engine JOBn UNICORE submitter (UCC lib) Uspace 1 Delete data UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing

  12. gUSE submitter for UNICORE gUSE UNICORE 6 Resources actionJobOutput UNICORE Atomic Services JOB1 JOB3 JOB4 JOB2 Workflow engine JOBn UNICORE submitter (UCC lib) Uspace Download data UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing

  13. gUSE submitter for UNICORE gUSE UNICORE 6 Resources actionJobStatus UNICORE Atomic Services JOB1 JOB3 JOB4 JOB2 Workflow engine Getstatus JOBn UNICORE submitter (UCC lib) Uspace UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing

  14. gUSE submitter for UNICORE gUSE UNICORE 6 Resources actionJobResource UNICORE Atomic Services JOB1 JOB3 JOB4 JOB2 Workflow engine Getresource JOBn UNICORE submitter (UCC lib) Uspace UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing

  15. Workflow interoperability JOB1 JOB3 JOB4 JOB2 JOB3.1 JOB3.2 JOB3.2 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  16. gUSE submitter for UNICORE gUSE UNICORE 6 Resources actionJobSubmit UNICORE Atomic Services JOB1 JOB3 JOB4 JOB2 1 Security 2 Registry Workflow engine UNICORE Workflow Engine 3 Submitworkflow 5 Start workflow JOBn UNICORE submitter (UCC lib) Uspace 4 Upload data UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing

  17. Future Work • Integration of additional tools • Useof UNICORE IDB (Incarnation Database) forgeneratingtoolboxes • Useof SAML (Security Assertion Markup Language) forthegUSE submitter andXtreemFS • Certificatesremain on userresources • Access toSingleSignOninfrastructures • Independence ofMyProxy Server • Integration of UNICORE 6 andXtreemFSfordirectaccesstotherepositories in UNICORE 6 jobs Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

  18. Acknowledgements • Oliver Kohlbacher • IstvánMárton • Miklos Kozlovszky • Bernd Schuller • Ralph Müller-Pfefferkorn • Richard Grunzke • André Brinkmann • Georg Birkenheuer • Jens Krüger • Sebastian Breuers • Lars Packschies • Martin Wewior • Patrick Schäfer • Sonja Herres-Pawlis www.mosgrid.de Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

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