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© 2009 Open Grid Forum Interoperability of HTC & HPC e-Science Infrastructures WISDOM - Improving the in-silico drug discovery process Morris Riedel (DEISA & Jülich Supercomputing Centre) et al. Group Co-Chair Grid Interoperation Now & Production Grid Infrastructure
© 2009 Open Grid Forum 2 Outline
© 2009 Open Grid Forum 3 Outline Scientific Project WISDOM Addressing Project Description and Project Participants e-Infrastructure Setup Addressing how is the infrastructure provided Interoperability Framework Addressing what level of interoperability is required Other Scientific Applications Conclusions References Outline
© 2009 Open Grid Forum 4 Scientific Project WISDOM
© 2009 Open Grid Forum 5 Wide In Silicio Docking On Malaria (WISDOM) Developing new drugs for neglected and emerging diseases with an initial particular focus on malaria More recently WISDOM stands for a broader science collaboration Fundamental goals Accelerate research & drug development for emerging and neglected diseases (e.g. Malaria, Avian Flu, etc.) Reduced research & drug development costs Basic project ideas Use of computational-based so called in-silico methods & push in-vitro afterwards Intensive use of (European) e-science (i.e. Grid) infrastructures Scientific Project WISDOM
© 2009 Open Grid Forum 6 TBD: Slides Scientific Project WISDOM  Dr. Nicolas Jacq
© 2009 Open Grid Forum 7 Jülich Supercomputing Centre as DEISA contact Project Members  EGEE WISDOM  DEISA
© 2009 Open Grid Forum 8 e-Science Infrastructure Setup
© 2009 Open Grid Forum 9 e-Science Infrastructures High Performance Computing (HPC) InfrastructuresHigh Throughput Computing (HTC) Infrastructures
© 2009 Open Grid Forum 10 WISDOM uses EGEE for large scale in silicio docking Computational method for prediction of whether one molecule will bind to another Using AutoDock and FlexX software provided via gLite in EGEE Output is a list of best chemical compounds (potential drugs) That is not the final solution, only a potential list of drugs Refine best compound list via molecular dynamics (MD) Simulate the docked compounds over time for verification Fast MD computations use AMBER (or scalable NAMD) in DEISA AMBER (Assisted Model Building with Energy Refinement), version 9 Goal: Accelerate drug discovery using EGEE + DEISA e-Science Infrastructure Setup  Riedel et al., Improving e-Science with Interoperability of the e-Infrastructures EGEE and DEISA
© 2009 Open Grid Forum 11 Interoperability Framework
© 2009 Open Grid Forum 12 Interoperability Framework HPC InfrastructuresHTC Infrastructures AMBER AUTODOCK FlexX  Riedel et al., Improving e-Science with Interoperability of the e-Infrastructures EGEE and DEISA HTC Jobs HPC Jobs
© 2009 Open Grid Forum Initial Proprietary Approach  Riedel et al., Interoperation of world-wide production e-science Infrastructures
© 2009 Open Grid Forum Interoperability Components (1)  Riedel et al., Research Advances by using Interoperable e-Science Infrastructures – The Infrastructure Interoperability Reference Model applied in e-Science
© 2009 Open Grid Forum Interoperability Components (2)  Riedel et al., Research Advances by using Interoperable e-Science Infrastructures – The Infrastructure Interoperability Reference Model applied in e-Science
© 2009 Open Grid Forum Interoperability Components (3)  Riedel et al., Research Advances by using Interoperable e-Science Infrastructures – The Infrastructure Interoperability Reference Model applied in e-Science
© 2009 Open Grid Forum 17 Other Scientific Applications
© 2009 Open Grid Forum 18 European Fusion for ITER Applications Towards future electricity producing power plants Goal: Provide a comprehensive framework/infrastructure for core and edge transport and turbulence simulation using HTC/Grid and HPC to support the modelling community GIN Demonstration at Supercomputing 2009 Production e-science infrastructures EGEE for HTC codes DEISA for HPC codes Scientific software Kepler workflow tool orchestrating HPC/HTC ~80 codes for HTC and HPC computations Other Scientific Application
© 2009 Open Grid Forum 19 Conclusions
© 2009 Open Grid Forum 20 More and more projects evolve that require interoperability between HTC- & HPC-driven e-science infrastructures Interoperability requirements with respect to policies&usage… WISDOM is one project that can take advantage of this However the access to computational paradigms (i.e. HTC, HPC) must be significantly easier More work needs to be done with licenses E.g. FlexX is good, but commercial – licenses per user vs. per sites More work needs to be done in usage policies / access HPC systems overbooked, applying for time with proposals not easy Step from HTC infrastructure to HPC is a very big one requiring experience in coding (i.e. MPI) in order to achieve a speed-up Conclusions (1)
© 2009 Open Grid Forum 21 Interoperability requirements with respect to technology… Transparency for end-users is the key – one client only(!) Different security models are major showstoppers Open Standards already provide a first good step into the right direction – but some need to be refined / improved E.g. High Performance Computing – Basic Profile (HPC-BP) E.g. Storage Ressource Manager (SRM), GridFTP E.g. GLUE2 Information Model WISDOM use case experience significantly contributes to the Production Grid Infrastructure (PGI) Working Group Improvements and feedback to common open standards Missing links between OGSA-BES, JSDL, SRM, GridFTP, GLUE2,… Conclusions (2)
© 2009 Open Grid Forum 22 References
© 2009 Open Grid Forum 23  Dr Nicolas Jacq, International Symposium on Grids for Science and Business 12 June 2007, http://events.ibbt.be/grid2007/pdf/Jacq.pdf?PHPSESSID=51537714797e1362c6c1 e33f554e2dd5 http://events.ibbt.be/grid2007/pdf/Jacq.pdf?PHPSESSID=51537714797e1362c6c1 e33f554e2dd5  M. Riedel et al., Improving e-Science with Interoperability of the e-Infrastructures EGEE and DEISA, Proceedings of the 31st International Convention MIPRO, Conference on Grid and Visualization Systems (GVS), May 2008, Opatija, Croatia, Croatian Society for Information and Communication Technology, Electronics and Microelectronics, ISBN 978-953-233-036-6, pages 225 – 231  M. Riedel, F. Wolf, D. Kranzlmüller, A. Streit, T. Lippert, Research Advances by using Interoperable e-Science Infrastructures - The Infrastructure Interoperability Reference Model applied in e-Science, Journal of Cluster Computing, Special Issue Recent Advances in e-Science  Enabling Grids for e-Science (EGEE), http://www.egee-eu.euhttp://www.egee-eu.eu  WISDOM Web-page: http://wisdom-healthgrid.orghttp://wisdom-healthgrid.org  Distributed European Infrastructure for Supercomputing Applications (DEISA), http://www.deisa.org  M.Riedel and E. Laure et al., Interoperation of World-Wide Production e-Science Infrastructures, Concurrency and Computation: Practice and Experience, 21 (2009) 8, 961 – 990, DOI: 10.1002/cpe.1402DOI: 10.1002/cpe.1402 References
© 2009 Open Grid Forum 24 Full Copyright Notice Copyright (C) Open Grid Forum (2009). All Rights Reserved. This document and translations of it may be copied and furnished to others, and derivative works that comment on or otherwise explain it or assist in its implementation may be prepared, copied, published and distributed, in whole or in part, without restriction of any kind, provided that the above copyright notice and this paragraph are included on all such copies and derivative works. The limited permissions granted above are perpetual and will not be revoked by the OGF or its successors or assignees.
© 2007 Open Grid Forum OGSA-RUS Specification Update, Adoption and WS-RF Profile Discussions (Molly Pitcher) Morris Riedel (Forschungszentrum Jülich –
© 2007 Open Grid Forum JSDL-WG Session 1 OGF25 – General Session 11:00-12:30, 3 March 2009 Catania.
© 2006 Open Grid Forum JSDL Optional Elements OGF 24 Singapore.
Interoperability in OMII – Europe (using the new standard compliant SAML-based VOMS to handle attribute-based authz.) Morris Riedel (FZJ), Valerio Venturi.
© 2007 Open Grid Forum JSDL-WG Session OGF27 – General Session 10:30-12:00, 14 October 2009 Banff, Canada.
© 2007 Open Grid Forum Status Reviews and Plans Production Grid Infrastructure (PGI) - WG Morris Riedel et al. Juelich Supercomputing Centre PGI Co-Chair.
© 2008 Open Grid Forum Grid Interoperation Now (GIN) Update & Applications Status of World-wide Interop Activities Morris Riedel (FZJ – Jülich Supercomputing.
© 2008 Open Grid Forum Resource Selection Services OGF22 – Boston, Feb
© 2006 Open Grid Forum Joint Session on Information Modeling for Computing Resources OGF 20 - Manchester, 7 May 2007.
© 2006 Open Grid Forum JSDL 1.0: Parameter Sweeps: Examples OGF 22, February 2008, Cambridge, MA.
© 2006 Open Grid Forum Joint Session on Information Modeling for Computing Resources (OGSA Modeling Activities) OGF 21 - Seattle, 16 October 2007.
© 2010 Open Grid Forum Standards All Hands Meeting OGF28, München, March 2010.
© 2007 Open Grid Forum JSDL-WG Session OGF21 – Activity schema session 17 October 2007 Seattle, U.S.
© 2006 Open Grid Forum DCI Federation Protocol BoF Alexander Papaspyrou, TU Dortmund University Open Grid Forum March 15-18, 2010, Munich, Germany.
© 2007 Open Grid Forum JSDL-WG Session OGF26 – General Session 11:00-12:30, 28 May 2009 Chapel Hill, NC.
© 2007 Open Grid Forum DMTF-OGF Work Register Current and Proposed Items OGF 22 Boston, MA 26 February 2008.
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© 2006 Open Grid Forum INFOD Extended Specifications OGF21, Seattle, WA, USA
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OGF26 Grid Information Retrieval Research Group May 26, 2008 Chapel Hill.
© 2008 Open Grid Forum Production Grid Infrastructure WG State Model Discussions PGI Team.
© 2006 Open Grid Forum JSDL 1.0: Parameter Sweeps OGF 23, June 2008, Barcelona, Spain.
© 2006 Open Grid Forum GHPN-RG Status update co-chairss:Cees de Laat Dimitra Simeonidou GGF22, Boston, February 2008.
1 ©2013 Open Grid Forum OGF Working Group Sessions Security Area – FEDSEC Jens Jensen, OGF Security Area.
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© 2006 Open Grid Forum WS-Agreement Advance Reservation Profile Oliver Waeldrich OGF 26, 26. May, Chapel Hill.
© 2008 Open Grid Forum PGI - Information Security in the UNICORE Grid Middleware Morris Riedel (FZJ – Jülich Supercomputing Centre & DEISA) PGI Co-Chair.
EGEE-II INFSO-RI Enabling Grids for E-sciencE WISDOM in EGEE-2, biomed meeting, 2006/04/28 WISDOM : Grid-enabled Virtual High Throughput.
© 2006 Open Grid Forum GridRPC Working Group 15 th Meeting GGF22, Cambridge, MA, USA, Feb
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© 2007 Open Grid Forum OGF Management Area Meeting OGF20 7 May, am-12:30pm Manchester, UK.
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© 2006 Open Grid Forum Joint Session on Information Modeling for Computing Resources OGF 21, Seattle, Tuesday 16 October 2007.
© 2006 Open Grid Forum Network Services Interface OGF 33, Lyon Guy Roberts, Inder Monga, Tomohiro Kudoh 19 th Sept 2011.
© 2006 Open Grid Forum Remote Instrumentation Services in Grid Environment Introduction Marcin Płóciennik Banff, OGF 27 Marcin Płóciennik.
© 2006 Open Grid Forum Network Services Interface OGF30: Connection Services Guy Roberts, 27 th Oct 2010.
© 2006 Open Grid Forum JSDL Session (CIM Job) OGF 21 - Seattle, 17 October 2007.
© 2009 Open Grid Forum Usage Record Working Group Alignment and Production Profile.
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© 2006 Open Grid Forum Enabling Pervasive Grids The OGF GIN Effort Erwin Laure GIN-CG co-chair, EGEE Technical Director
© 2007 Open Grid Forum JSDL-WG Session OGF22 – General Session (11:15-12:45) 25 February 2008 Boston, U.S.
© 2007 Open Grid Forum Kick Off BOF Reference Model Working Group Paul Strong 1 st Feb, 2007.
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