1 / 18

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

terris
Download Presentation

UNICORE Integration into a Science Gateway for MoSGrid

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript


  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

More Related