1 SCI-BUS: building e-Science gateways in Europe: building e-Science gateways in Europe Peter Kacsuk and Zoltan Farkas MTA SZTAKI Start date: Duration: 36 months SCI-BUS is supported by the FP7 Capacities Programme under contract nr RI

2 Problem statement - what is needed and why? There are many user communities who would like to access several DCIs (grids, clouds, clusters) in a transparent way They do not want to learn the peculiar features of the used DCIs They want to concentrate their scientific application Therefore they need a science gateway

3 How to build a science gateway? There are two basic options: –Build from scratch Long time to produce a robust gateway Requires substantial manpower and development cost –Adapt and customize an existing gateway technology Significantly reduces development time Produces a robust and usable service SCI-BUS provides the required core gateway and costumization technology

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

5 Tools and user roles in SCI-BUS Portlets Repository Portlets Repository Applications Repository Applications Repository fMRI MRI simulator Sequencing …. NonLinSyst simulator NonLinSyst simulator SCI-BUS Generic Framework based on WS- PGRADE and Liferay SCI-BUS Generic Framework based on WS- PGRADE and Liferay Application Developer Portlet Developer Gateway Developer SCI-BUS Generic Framework SCI-BUS Generic Framework Portlet Application DCI Custom Gateway Scientist Gateway Operator Data transfer Profile Monitoring Function Workflow Job submission …. Workflow Template A Data management Portlet Function

6 Details of requirements To overcome (most of) the limitations of existing portals: –To provide better modularity  to replace any service –To improve scalability  to millions of jobs –To enable advanced dataflow patterns and workflows (including the support of parameter studies) –To interface with wider range of resources (grids, clusters, clouds) –To separate Application Developer view from Application User view Solution: –usage of WS-PGRADE/gUSE as the core science gateway –and a new customization technology

7 Experiences and feedback from users WS-PGRADE in European and national projects –CancerGrid (EU FP6) –ProSim (UK) –EDGeS and EDGI (EU FP7) –MosGrid (D-Grid) –Swiss Proteomics Portal –HP-SEE (EU FP7) –SHIWA (EU FP7) –SCI-BUS (EU FP7)

8 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

9 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

10 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: –production since May 2011 –presented in EGI UF, Vilnius

11 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 - Presented in EGI UF, Vilnius

12 Creating multi-workflow applications and executing them in the multi- middleware SHIWA VO SHIWA Simulation Platform v2 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 WS- PGRADE Workflow engine WS-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

13 The SCI-BUS Infrastructure Create 11 gateways in the 1 st project year

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

15 Where to find further information? gUSE/WS-PGRADE: – gUSE on sourceforge – – – SCI-BUS web page: – SHIWA web page: – See demos at the SZTAKI booth