UNICORE Integration into a Science Gateway for MoSGrid

UNICORE Integration into a Science Gateway for MoSGrid

Sandra GesingFaculty of Science, Center for Bioinformatics

sandra.gesing@uni-tuebingen.de11/17/2010

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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