Usage of WS-PGRADE and gUSE in European and national projects Peter Kacsuk 03/27/2012 1

Downloads statistics at sourceforge 10/18/2011 WS-PGRADE Tutorial

3 WS-PGRADE in European and national projects CancerGrid (EU FP6) ProSim (UK) EDGI (EU FP7) MosGrid (D-Grid) Swiss Proteomics Portal HP-SEE (EU FP7) SHIWA (EU FP7) SCI-BUS (EU FP7)

4 The CancerGrid portal for anti-cancer drug research Workflow development & configuration Algorithms configuration Workflow execution Molecule database browser Integrated components of CancerGrid portal Structure viewer

5 ProSim workflow in g-USE UK project for Protein Molecule Simulation on the Grid a combination of GEMLCA and standard g-USE jobs Executed on 5 different sites of the UK NGS Parameter sweeps in phases 3 and 4 Status: actively used in production Phase 1 Phase 2

6 MosGrid Science Gateway for Molecular Simulations Requirement: Workflow enabled grid portal for UNICORE based on Liferay Solution: Adaptation of WS-PGRADE from GridSphere to Liferay Development of UNICORE Submitter Support for SAML Development of ASM support Status: It’s been in production since May 2011 See details: A Science Gateway for Molecular Simulations

7 Swiss Proteomics Portal 19/05/10 Step 1 Step 2 Result PS1&mzXM L_1 Result PS3&mzXM L_1 Result PS2&mzXM L_1 Result PS4&mzXM L_1 Result PS6&mzXM L_1 Result PS5&mzXM L_1 PS1 ParamA = A2 ParamB = B3 ParamC = C1 TPP Workflow Parameter Sets Data Set parameters.proper ties ParamA = A1; A2 ParamB = B1; B2; B3 ParamC = C1 combine INPUT file_list.txt mzXML_1 mzXML_2 mzXML_3 mzXML_2 mzXML_1 PS2 ParamA = A2 ParamB = B2 ParamC = C1 PS3 ParamA = A2 ParamB = B1 ParamC = C1 PS4 ParamA = A1 ParamB = B3 ParamC = C1 PS5 ParamA = A1 ParamB = B2 ParamC = C1 PS6 ParamA = A1 ParamB = B1 ParamC = C1 OUTPUT Result PS3&mzXM L_2 Result PS2&mzXM L_2 Result PS4&mzXM L_2 Result PS6&mzXM L_2 Result PS5&mzXM L_2 Result PS1&mzXM L_2 Result PS1 Result PS3 Result PS2 Result PS4 Result PS6 Result PS5 Result PS1&mzXM L_1 Result PS3&mzXM L_1 Result PS2&mzXM L_1 Result PS4&mzXM L_1 Result PS6&mzXM L_1 Result PS5&mzXM L_1 Status: Production since Dec 2010 in ETH Zürich See details: Proteomics portal: an e- Science Gateway for Swiss Bioinformatics

8 EDGI portal for local DG: Environmental Risks of Veterinary Medicines Establish whether currently available bioinformatics databases are a potential tool to predict the effects of pharmaceutical compounds on aquatic organisms Wmin Local DG with ~1600 PCs

9 Creating multi-workflow applications and executing them in the multi- middleware SHIWA VO SHIWA Simulation Platform v2 (WS-PGRADE) SHIWA RepositorySHIWA Portal WF1 e-scientist SHIWA Science Gateway invoke WE GEMLCA Service WFn WE1WEp search WF GEMLCA Repository edit WF WE + WF WF1WFm GEMLCA with GIB s1 s2 s3 s5 s2 s4 WF list PGRADE Workflow engine PGRADE Workflow editor gLite DCI MOTEUR WE GWES WE Globus DCI pre-deployed- WEs MOTEUR WE Kepler WE Taverna WE Triana WE local cluster ASKALON WE SHIWA VO ASKALON WE GEMLCA admin

10 SHIWA RepositorySHIWA Portal WF1 SHIWA Science Gateway GEMLCA Service WFn WE1WEp GEMLCA Repository WE + WF WF1WFm GEMLCA with GIB WF list WS- PGRADE Workflow engine WS-PGRADE Workflow editor edit WF s2 search WF s1 s5 s4 gLite DCI MOTEUR WE GWES WE Globus DCI pre-deployed- WEs MOTEUR WE Kepler WE Taverna WE Triana WE local cluster ASKALON WE SHIWA VO ASKALON WE researcher invoke WE s6 GEMLCA admin SHIWA Proxy Server Proxy Server s3 s6 submit WE SHIWA Simulation Platform v2 (WS-PGRADE)

LINGA Prototype Challenge 17/09/11 Meta- Workflow Sub-Workflows Management

12 Main objectives of SCI-BUS 1.Create a generic-purpose gateway technology 2.Elaborate an application-specific gateway building technology and customisation methodology 3.Establish production gateway services both for NGIs (horizontal user communities) and various science communities (vertical user communities) 4.Provide seamless access to major computing, data and networking DCIs and services including supercomputers, clusters, grids and clouds 5.Create and maintain a Liferay portlet repository that enables the quick creation of user specific customised gateways 6.Provide gateway development and application development support 7.Develop business models to guarantee the sustainability of the gateway services and to enable the commercial exploitation

14 Re-usability and adaptability to different communities and needs Create 11 gateways in the 1st project year for the following user communities: 1.International seismology community 2.Helio-physics communityc 3.Swiss systems biology community of the SystemsX.ch project 4.German MoSGrid computational chemistry and bioinformatics community 5.Biomedical researchers community of the Academic Medical Centre of the University of Amsterdam 6.Astrophysics community 7.PireGrid SMEs community 8.Business process modelling community 9.Blender rendering community 10.Citizen web-2 community 11.Public application developer community (based on ETICS-2 results) Create another 16 user community gateways (including 6 subcontractors)

15 Portal Access Portal related information If you are a portal user: access to multi-grid environment WS-PGRADE/gUSE portal If you want to set up your own gateway: download the portal from sourceforge If you are a WF user or developer: SHIWA Simulation platform

16 Invitation to related events IWSG-Life (International Workshop on Science Gateways for Life Sciences), Amsterdam, May, SCI-BUS, SHIWA, EDGI Joint Summer School 2012: on workflows and gateways for grids and clouds Budapest, 2-6 July

17 Thank you for your attention! Questions?