Jacek Kitowski Institute of Computer Science AGH-UST ACK CYFRONET AGH, Cracow , Poland

1. PL-Grid:National GridInitiativein Polandfor supportingComputational Science intheEuropeanResearchSpace Jacek Kitowski Institute of Computer Science AGH-USTACK CYFRONET AGH, Cracow, Poland incollaborationwithPL-GridRepresentatives Michał Turała, Kazimierz Wiatr, Marian Bubak, Tomasz Szepieniec,Marcin Radecki, Jacek Niwicki, AlexKusznir, Zofia Mosurska, Mariusz Sterzel Piotr Bała, Wojciech Wiślicki, Norbert Meyer, Krzysztof Kurowski, Józef Janyszek, Bartłomiej Balcerek, Mścisław Nakonieczny, Rafał Tylman .. NEC 2009: XXII International Symposium on Nuclear Electronics and Computing Varna, September 7-14, 2009

2. Outline • National GridInitiativein Poland in a nutshell • Motivation • Systematicapproachto establishingtheConsortium and NGI • Rationales and Foundations • International Collaboration • Status • PL-Grid Project • Infrastructure • Workpackages • Activities • GridExamples • Summary • E-Science approach to research • Integrationactivitiesongoing in theworld

3. Need for e-Science Approachin spite of complexity: Computing, Storage, Infrastructure • E-Science: collaborative research supported by advanced distributed computations • Multi-disciplinary, Multi-Site and Multi-National • Building with and demanding advances in Computing/Computer Sciences • Goal: to enable better research in all disciplines • System-level Science: beyond individual phenomena, components interact and interrelate • to generate, interpretand analyse rich data resources • From experiments, observations and simulations • Quality management, preservation and reliable evidence • to develop and explore models and simulations • Computation and data at all scales • Trustworthy, economic, timely and relevant results • to enable dynamic distributed collaboration • Facilitating collaboration with information and resource sharing • Security, trust, reliability, accountability, manageability and agility I. Foster, System Level Science and System Level Models, Snowmass, August 1-2, 2007 M. Atkinson, e-Science (...), Grid2006 & 2-nd Int.Conf.e-Social Science 2006, National e-Science Centre UK

4. GEANT2 RationalesbehindPL-GridConsortium • Thanks to CYFRONET activity five High Performance Computing Polish Centres analysed according to: • Participation in International and National Projects and Collaboration • Needs by Polish Scientific Communities • Computational resources to date • European/Worldwide integration Activities • National Network Infrastructure ready (thanks to Pionier National Project)

5. ParticipationinProjects and Collaboration • ~35 international projects FP5, FP6, FP7 on Grids (50% common) • Grid Projects: Crossgrid, Gridstart, GridLAB, Unicore, EGEE I,II,III, K-WfGrid, Coregrid, Virolab, Gredia, int.eu.grid, Eurogrid, Grip, Unigrids, Balticgrid I,II, Gridlab, Intelligrid, Ringrid, Brein, Beingrid, Qoscosgrid, Chemomentum, EUChinagrid, PRACE,… • ~15 Polish projects (50% common) • Pionier, Progress, SGIgrid, Clusterix, NDS, Platon, IT-SOA, Powiew, NewMAN... • Close collaboration with Institute of Computer Science AGH-UST

6. Need by Polish Scientific Communities Distribution of Polish publications in period 01.2004 – 04.2008 according to Science Citation Index Expanded + Social Science Citation Index + Arts & Humanities Citation Index

7. Partners’ Resources to Date TOP500 – Nov.2008 PolishSites

8. Partners’ Resources to Date TOP500 – June 2009 PolishSites

9. GEANT2 PL-Grid Consortium Founders • Academic Computer Center Cyfronet AGH (ACK CYFRONET AGH) Coordinator • Poznań Supercomputing and Networking Center (PCSS) • Wrocław Centre for Networking and Supercomputing (WCSS) • Academic Computer Center in Gdańsk (TASK) • Interdisciplinary Center for Math. and Computat. Modelling, • Warsaw University (ICM)

10. Motivation E-Science approach to research EGI initiative ongoing in collaboration with NGIs Milestones: Creation of Polish Grid (PL-Grid) Consortium: http://plgrid.pl Consortium Agreement signed in January 2007 PL-Grid Project (2009-2012) Application in Operational Programme Innovative Economy, Activity 2.3 (in Sept. 2008) Get funded March 2, 2009 (via European Structural Funds) Consortium made up of five largest Polish supercomputing and networking centres (founders) ACK CYFRONET AGH (Cracow) – Coordinator PL-GridFoundations – Summary Polish Infrastructure for Supporting Computational Science in the European Research Space Response to the needs of Polish scientists and ongoing Grid activities in Poland, other European countries and all over the world

11. AdvancedServicePlatforms Application Application Application Application DomainGrid DomainGrid DomainGrid DomainGrid Grid infrastructure (Grid services) PL-Grid Clusters High Performance Computers Data repositories National Computer Network PIONIER PL-GridBasePoints • Assumptions • Polish Grid isgoingto have a common base infrastructure– similar to solutions adopted in other countries. • Specialized, domain Grid systems – including services and tools focused on specific types of applications – will be built upon this infrastructure. • These domain Grid systems can be further developed and maintained in the framework of separate projects. • Such an approach should enable efficient use of available financial resources. • Creation of a Grid infrastructure fully compatible and interoperable with European and World Grids thanks to cooperation with teams involved in the development of European Grid systems (EGI, EGEE, DEISA, OMII, C-OMEGA, ESFRI). • Plans for HPC and ScalabilityComputingenabled. • Tighly-coupledactivities

12. Users Grid Application Programming Interface Grid portals, development tools Virtual organizations and security systems Other Grids systems Grid services UNICORE (DEISA) LCG/gLite (EGEE) Basic Grid services Distributed computational resources Distributed data repositories National computer network Grid resources Elements and Functionality • PL-Grid software will comprise: • user tools (portals, systems for applications management and monitoring, result visualization and other purposes, compatible with the lower-layer software used in PL-Grid); • software libraries; • virtual organization systems: certificates, accounting, security, dynamic ; • data management systems: metadata catalogues, replica management, file transfer; • resource management systems: job management, applications, grid services and infrastructure monitoring, license management, local resource management, monitoring. • Three Grid structures will be maintained: • production, • reseach, • development/testing.

13. Challenges • Short term • To start – establishing PL-Grid VO using Partners’ local and EGEE resources • To provide resources for covering operational costs • To select computational/storage resources for PL-Grid infrastructure • Long term – continously • To provide the necessary infrastructure (!!) • Computer rooms, electrical power, many organizational issues • Be prepared / work on approaching paradigms and integration development • HPC and Scalable Computing (Capability and Capacity Computing) • Clouds (internal-external, computing clouds, data clouds) • SOA paradigm, knowledge usage … • „Future Internet” as defined by EC in Workprogramme

14. PROJECT MANAGEMENT P1 P2 PLANNING AND DEVELOPMENT OF INFRASTRUCTURE Coordination StructureOperation Rules Dissemination P3 OPERATIONS CENTER P6 P4 SECURITY CENTER GRID SOFTWARE AND USERS TOOLS DEVELOPMENT … . EGEE DEISA P5 SUPPORT FOR VARIOUS DOMAIN GRIDS Training Planned Realization of Aims The PL-Grid Project is split into several workpackages • Main Project Indicators: • PeakPerf.: 215 Tflops • DiskStorage: 2500 TB

15. WP1: Management and Organizations

16. WP2: Planning of Infrastructure Development • Hardware • Analysis of users’ requirement • Continuous analysis of worldwide activity in infrastructure development and vendors’ offers • Expecting results: • Current activity: organization of pilot PL-Grid VO using EGEE infrastructure • Current and long-term activity: Analysis of hardware trends and offers • Recommendation from analysis: technical details of clusters with x86 processors

17. WP3: Operations Center’s tasks • Coordination of Operation • Management and accounting • EGI and DEISA collaboration(Scalability and HPC ScalabilityComputing) • Users’ requirementsanalysis for operationalissues • Runninginfrastructure for: • Production • Developers • Researchto consider: • ComputationalCloud • Data Cloud • Internal and ExternalClouds • Virtualizationaspects EGI Group EGI Production Middleware EGI TestingMiddleware

18. WP4: Grid Software and UsersTools • Workpackage on Development/Research • Analysis of users’ requirements • Software repository (different tools and components developed by Partners) • Reengineering of tools and applications (legacy codes, APIs, SOA applications) • Workflows, applications compositions • Virtual Laboratory (component applications, workflows, applications monitoring) – from EU FP6 Virolab Project • High-level virtual organizations construction using knowledge (semi-automatic creation using contract, semantic description of resources, monitoring of SLA due to QoS), data access, output contracts in OWL for security configuration – from EU FP6 Gredia Project • Tools for management, proactive monitoring and security (Bazaar, Permis) • In general: • software services, • virtualization on various levels (computing, storage, network, operating system…) • knowledge, semantics, • QoS and SLA in various aspects… • XaaS (SaaS, HPCaaS, Scalable Computing aaS)

19. WP5: Users’ Support and Training • „User Interface” • Running Help-desk • Identification of software and problems with licences • ATLAS, ALICE, CMS, LHCb, • Gussian Turbolome, NAMD, CPMD, Gamess, Dalton, NWChem. ADF • Compass, MOPAC, Blast, ClustalW2, OpenBabel, Macromodel, Autodock • Charmm, Compchem, • Making commercial software available for the users (license activity) • Training, education

20. WP6: Security • Users’ support • Authorization, authentication, ... • Certificates ...

21. Someexamples • Concerning applications • Concerning operational activities

22. t.szepieniec@cyfronet.pl ComputationalChemistry • GAUSSIAN inGrid • Gaussian VOcreatedsupported by several Partners (EGEE activity) • Accepted by Vendor • Registration:https://voms.cyf-kr.edu.pl:8443/vo/gaussian/vomrs • VO Manager: Mariusz Sterzel (CYFRONET), EGEE II Comput. Chemistry coordinator m.sterzel@cyfronet.pl ACK: Tomasz Szepieniec, Mariusz Sterzel

23. Biotechnology in Grid t.szepieniec@cyfronet.pl Never Born Protein Folding ACK: Irena Roterman, Jagiellonian University, Tomasz Szepieniec

24. OtherActivities – Collaboration and Dissemination • EGI_DS – CYFRONET activity • Policy Board (deputy: M. Turala), • NGI Observers -- „PolishExperts” (WP3, WP5) participationinWorkshops… • EGI • Steering Group of Policy Board - proposalpreparation (AlexKusznirfromCyfronet and Ivan MaricfromCroatia) • Contribution to proposalsEGI.org, SSC (fromPL-Grid: T. Szepieniec, M. Sterzel, P. Bala) • EGEE I-III • FromCyfronet: chairing Resource Allocation Group in EGEE-III – trying to influence EGI • Operate CE ROC • More: https://twiki.cern.ch/twiki/bin/view/EGEE/RAG • E-IRG – CYFRONET activity • Workshops • Discussions on EGEE – EGI – NGI future • EU Unit F3 „ResearchInfrastructure” Expertsin Program Committee, nominated by thePolishMinistry of Science and High Education(since 2007) from CYFRONET (M. Bubak, J. Kitowski) • ENPG seminarinCracow (2008) • Dissemination, promotion, conferences: • International ENPG SeminarinCracow (2008) • International CracowGridWorkshop 2007, 2008, 2009 • CyfronetUsers’ AnnualConference (2008 and 2009) • CyfronetOpen Day (2007, 2008) • International . Conf. Computational Science 2008 • EGEE 2009, Barcelona event • Inter. UsersConf. HP-Cast 2009, Madrid

25. Polish NGI (PL-Grid) Expression of Interest for Hosting Selected EGI Global Task (EGI.org and SSC Proposals) • O-E-10: Coordination of resource allocation and of brokering support for VOs from NGIs(Cyfronet – T. Szepieniec) • O-E-5: Grid operation and oversight of the e-Infrastructure (Cyfronet – M. Radecki) • O-E-11: Coordination of interoperations between NGIs and with other Grids (Cyfronet – T. Szepieniec) • O-E-13: Coordination of definition of best practices, operations procedures, operations requirements(Cyfronet – T. Szepieniec) • O-E-14: Operation of production Grid core services, catch-all services for international VOs (Cyfronet – T. Szepieniec) • O-E-3: Operation of the grid repositories storing monitoring and performance data, and other related information. (PCSS Poznan – M. Lichwała) • O-E-9. Coordination of middleware roll-out and deployment, middleware pilot and certification testbeds(Cyfronet – M. Radecki) • Chemical and Material Science and Technology Specialised Support Centre (CMST SSC)based on Computational Chemistry Cluster of Excellence in EGEE • Coordinator : Cyfronet – M. Sterzel • Deputy: Uni.of Perugia – A. Lagana • Participants: • University of Perugia, Dept of ChemistryItaly • ACC Cyfronet AGHPoland • National Center for Biomolecular ResearchCzech Republic • IT Center for Science ltdFinland • Ente nazionale energie alterantiveItaly • Consorzio Interuniversitario CINECAItaly • Theoretical chemistry and computational grid applicationsSwitzerland • Foundation for Research and Technology Hellas, Inst. Electronic structure and lasersGreece • Democritos, ICTP, TriesteItaly • University of BarcelonaSpain

26. EGEE-III / CE ROC • CE ROC – coordinator: ACK CYFRONET-AGH • Consortium consists of institutes from 7 countries:Austria, Bielarus, Croatia, Czech, Hungary, Poland, Slovakia, Slovenia • Operate, maintain and support EGEE Grid Infrastructure in CE region • Virtual Organizations supported: a) LHC: alice, atlas, lhcb, cms b) Biomed: medical imaging, bioinformatics, drug discovery c) vo.cta.in2p3.fr: Monte Carlo and Data Production for Cherenkov Telescope Discovery d) imon, imain: VO from Interactive Grid for management e) auger: Pierre Auger Cosmic Ray Observatory Warsaw-ICM Cracow-CYFRONET Published by sites Poznan-PSNC cores storage

27. EGEE-III / CE ROC

28. Summary – Activities • Short term • To start – establishing PL-Grid VO using Partners’ local and EGEE resources • To provide resources for covering operational costs • To provide resources for keeping international collaboration ongoing • To select and install computational/storage resources for PL-Grid infrastructurePlans for 2009: 100Tflops, 700TB • Long term – continously • To provide, keep and extend the necessary infrastructure (!!) • Computer rooms, electrical power, many organizational issues • Towards Cloud Computing (internal, external; computational, data) • Towards HPCaaS and Scalable computing

29. http:plgrid.pl Thankyou

30. Back-upslides

31. National European e-Infrastructure International Routine Usage 2000 Testbeds 2010 Utility Service National and International IntegrationInitiatives Ongoing European and Worldwide activities and consolidation • EGEE • EGI_DS, EGI • DEISA • PRACE • ...... SGI Grid, Progress (Clusterix, National Data Store ...) Chemomomentum, Virolab, CoreGrid, Gredia, int.eu.grid, Baltic Grid, GridLab, Porta Optica, RINGRid, Phosphorus, QoSCoSGrid, Intelligrid, K-WfGrid, Unicore...

32. Other Activities • Computational Chemistry (VO) in EGEE • Third CPU power consumer • Nearly 3 million of jobs executed during 2007 • Lead by Cyfronet since 2006 • Recently management of Computational Chemistry Cluster of Excellence • In parallel current effort include: • Grid ports of commercial and non commercial software packages with particular focus on their parallel version • Development of “experiment centric” grid web portal for chemists • EGEE III / CE ROC

33. Users AdvancedServicePlatforms Grid Application Programming Interface Grid portals, development tools Application Application Application Application Virtual organizations and security systems DomainGrid DomainGrid DomainGrid DomainGrid Other Grids systems Grid services UNICORE (DEISA) LCG/gLite (EGEE) Basic Grid services Gridinfrastructure (Grid services) PL-Grid Clusters High Performance Computers Data repositories Distributed computational resources Distributed data repositories National computer network Grid resources National Computer Network PIONIER PL-GridInfrastructure • Assumptions • Polish Grid isgoingto have a common base infrastructure– similar to solutions adopted in other countries. • Specialized, domain Grid systems – including services and tools focused on specific types of applications – will be built upon this infrastructure. • These domain Grid systems can be further developed and maintained in the framework of separate projects. • Such an approach should enable efficient use of available financial resources. • Creation of a Grid infrastructure fully compatible and interoperable with European and World Grids thanks to cooperation with teams involved in the development of European Grid systems (EGEE, DEISA, OMII, C-OMEGA, ESFRI). • Plans for HPC and ScalabilityComputingenabled.