WS-PGRADE for Molecular Sciences and XSEDE http://www.sci-bus.eu Peter Kacsuk (MTA SZTAKI) Jens Krüger (Univ. Tübingen) 1 SCI-BUS is supported by the FP7 Capacities Programme under contract nr RI-283481

SCI-BUS Architecture

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

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

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

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)

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.

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

gUSE based gateways Close to 100 deployments world-wide More than 15.000 downloads from 75 countries on sourceforge

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

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

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

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

Workflow for Docking

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

Acknowledgement All members of the consortium All project partners The people in the compute centers supporting us every day BMBF (Förderkennzeichen 01IG09006) RI 283481