1. WS-PGRADE for Molecular Sciences and XSEDE
Peter Kacsuk (MTA SZTAKI)
Jens Krüger (Univ. Tübingen) 1
SCI-BUS is supported by the FP7 Capacities Programme under contract nr RI

2. SCI-BUS Architecture

3. WS-PGRADE/gUSE Generic-purpose gateway framework
Based on Liferay
General purpose
Workflow-oriented gateway framework
Supports the development and execution of workflow-based applications
Supports the fast development of domain-specific gateways by a customization technology
Most important design aspects are flexibility and robustness

4. Flexibility in exploiting parallelism
Multiple instances of the same workflow with different data files
Parallel execution among workflow nodes
Multiple jobs run parallel
Each job can be a parallel program
Parallel execution inside a workflow node
Parameter study execution of any node or the whole workflow

5. Generic data transfer among WS-PGRADE workflow nodes based on the Data Avenue service
DCI1 (e.g. XSEDE)
DCI2 (e.g. gLite)
WS-PGRADE Workflow
FS1 J1
FS2 J2 J3 J4
FS3 J5
FS5
The Data Avenue Blacktop services are used
by the nodes of WS-PGRADE workflows
J: Job
FS: File storage system: HTTP, HTTPS, SFTP, GSIFTP, iRODS, SRM, S3

6. Flexibility of using various DCIs
Flexible access to various types of DCIs:
Clusters (PBS, LSF, MOAB, SGE)
Cluster grids (ARC, gLite, GT2, GT4, GT5, UNICORE)
Supercomputers (e.g. via UNICORE, XSEDE)
Desktop grids (BOINC)
Clouds (e.g. Amazon, EGI FedCloud)

7. Internal Architecture
The DCI Bridge can be called by the BES WSDL and it executes the operations defined by the OGSA Basic Execution Service 1.0 specification. The XSEDE grid can be handled by plugin.
Internal Architecture
Generic mechanism: The BES Service of DCI Bridge accepts standardized JSDL job description documents which are based on well-defined XML schemes, and contain information about the job inputs, binaries, runtime settings and output locations. The proxy service extension is needed for security management and credential handling . The callback service extension is needed if status change callback functionality is needed: the DCI Bridge will initiate a call to the service specified in the extension upon every job status change.

8. Configuration WS-PGRADE Workflow/Concrete/Configure/Job Executable tab
The Type and Grid properties must be xsede
The Type and Grid properties must be xsede
The configured job must be interpreted as Binary
WS-PGRADE
Workflow/Concrete/Configure/Job Executable tab

9. gUSE based gateways Close to 100 deployments world-wide
More than downloads from 75 countries on sourceforge

10. MosGriD Gateway Key Data
248 registered users
3 application domains (QC, MD, docking)
Gaussian, NWChem, GROMACS, eSBM-Tools, CADDSuite, Autodock, FlexX, …
DCIs on 4+ sites all over Germany
80+ workflows
50-75k individual jobs per year

11. Architecture
Architecture of MoSGrid. The portal can be connected to any DCI/Cloud either through the DCI-Bridge or the middleware (UNICORE).

12. Metadata Annotation and Search
Molecular Simulation Markup Language (MSML) CML compliant
CML compliant
Template for each and every workflow
Molecular input
Domain specific tools
Job configuration
Optimized structures, trajectories, energies, …
Semantic search

13. PortletAPI
Dynamic creation of portlets for individual applications based on MSML dictionaries and templates

14. Workflow for Docking

15. Visualization
Visualization based on Chemdoodle and dygraphs. These are based on JavaScript and WebGL creating no external dependencies.

16. Acknowledgement All members of the consortium All project partners
The people in the compute centers supporting us every day
BMBF (Förderkennzeichen 01IG09006) RI