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UNICORE Integration into a Science Gateway for MoSGrid. Sandra Gesing Faculty of Science, Center for Bioinformatics [email protected] 11/17/2010. Motivation. Numerous applications for molecular simulations and docking , e.g. Materials science Structural biology - PowerPoint PPT Presentation
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UNICORE Integration into a Science Gateway for MoSGrid
Sandra GesingFaculty of Science, Center for Bioinformatics
[email protected]/17/2010
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Motivation
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
• Numerous applications for molecular simulations and
docking, e.g. • Materials science• Structural biology • Drug design
• Sophisticated tools and algorithms support scientists• High-performance computing facilities are available
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Motivation
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
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 science gateway for
molecular simulations and docking
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MoSGrid
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
Molecular Simulation Grid (D-Grid project)Goal • Providing users with Grid access to molecular
simulation tools and docking tools via a portal• Domain Quantum Calculation• Domain Molecular Dynamics• Domain Docking
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Portals
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
• 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
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MoSGrid in a nutshell
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
XtreemFS
ObjectStorageDevices
PortalWS-PGRADE
Grid resourcesUNICORE 6
Result
RecipeStructure Result
High-level middleware service level
gUSE
Workflow
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WS-PGRADE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
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gUSE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
User interfaceWS-PGRADE
Grid resources middleware layer
Applicationrepository
gUSE information
system
LoggingSubmitters
Workflow storage
Workflowengine
High-level middleware service layer
gUSE
grid User Support Environment
UNICORE 6
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gUSE submitter
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
Interface GridService• actionJobSubmit• actionJobAbort• actionJobOutput• actionJobStatus• actionJobResource
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
SubmitterGridService
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gUSE submitter for UNICORE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
UNICORE submitter(UCC lib)
UNICORE Atomic
Services
Uspace
gUSE UNICORE 6 Resources
4 Upload data
1 Security2 Registry3 Submit job5 Start job
actionJobSubmit
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gUSE submitter for UNICORE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
UNICORE submitter(UCC lib)
UNICORE Atomic
Services
Uspace
gUSE UNICORE 6 Resources
1 Delete data
2 Kill job
actionJobAbort
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gUSE submitter for UNICORE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
UNICORE submitter(UCC lib)
UNICORE Atomic
Services
Uspace
gUSE UNICORE 6 Resources
Download data
actionJobOutput
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gUSE submitter for UNICORE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
UNICORE submitter(UCC lib)
UNICORE Atomic
Services
Uspace
gUSE UNICORE 6 Resources
Get status
actionJobStatus
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gUSE submitter for UNICORE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
UNICORE submitter(UCC lib)
UNICORE Atomic
Services
Uspace
gUSE UNICORE 6 Resources
Get resource
actionJobResource
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Workflow interoperability
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOB1
JOB2
JOB3 JOB4
JOB3.1 JOB3.2 JOB3.2
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gUSE submitter for UNICORE
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
JOBn
Workflowengine
JOB1
JOB2JOB3 JOB4
UNICORE submitter(UCC lib)
UNICORE Atomic
Services
Uspace
gUSE UNICORE 6 Resources
1 Security2 Registry
UNICORE Workflow
Engine3 Submit workflow5 Start workflow
4 Upload data
actionJobSubmit
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Future Work
• Integration of additional tools• Use of UNICORE IDB (Incarnation Database) for
generating toolboxes• Use of SAML (Security Assertion Markup Language)
for the gUSE submitter and XtreemFS• Certificates remain on user resources• Access to SingleSignOn infrastructures• Independence of MyProxy Server
• Integration of UNICORE 6 and XtreemFS for direct access to the repositories in UNICORE 6 jobs
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
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Acknowledgements• Oliver Kohlbacher• István Márton • 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
Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid
www.mosgrid.de
