GridChem Current Status Dr. Sudhakar Pamidighantam spamidig@ncsa.edu March 10, 2006 Supported by the NSF NMI Program under Award #04-38312 http://www.GridChem.org

GridChem Status Report Goals Timelines Yearly Report Highlights Some Usage Statistics National Center for Supercomputing Applications

GridChem Goals Mission Statement Enable computational and experimental scientists to do "more" computational chemistry by providing capability computing resources and services at their fingertips National Center for Supercomputing Applications

GridChem Mission To Provide access to computational chemistry software, hardware and services (Production Grid Resources and Services) using well established Grid technologies to wide user community of expert, novice and non-traditional users. National Center for Supercomputing Applications

GridChem Timelines Time Line Applications/GridChem Grid Integration Education/Training/Support 0-6 Months: GridChem updates for methds choices and algorithms GridChem jobs accepted at all sites Phase 1 Common Software installed (Gaussian, GAMESS, Molpro) Install CCG Middleware Server MyProxy (GridChem uses respository credentials) Creation of consistent application environment on resources Redesign Web Page Layout Initial training modules (interface, authentication, molecular builder, etc.) Create GridChem User Forum GridChem Demo (Access Grid) Installation of GNATs software Presentation of CCG project at Comp Chem Conference (UKy) National Center for Supercomputing Applications

GridChem Timeline Cont… 6-12 Months: GridChem uses broker Gaussian03 Installed GridChem updates for Gaussian 03 Common communications interface for applications support implemented on middleware server Condor-G/UberFTP Resource Broker (MatchMaker) Globus Toolkit 3 operational on all sites Update of training module for new applications/capabilities Training modules for non-traditional audiences/non-computational chemists Establish roles/responsibilities for support activities amongst participants National Center for Supercomputing Applications

GridChem Timeline Cont… 12-18 Months: Batch site selected through MetaScheduler Phase 2 Common Software (NWChem, ACES2) GridChem interface upadate for applications options MetaScheduler Services (if available) Network Weather Service GridPort CA/Acct Mgmt Asynchornous collaborative course Comp Chem Conference (UKy) Tutorial National Center for Supercomputing Applications

GridChem Timelines Cont… 18-24 Months: Phase 3 Common Software (Q-Chem, Crystal, NBO, Wien2K) GridChem interface update for applications options Middleware Services fully deployed Update of training module for new applications/capabilities AG Seminar Comp Chem Conference (UKy) Tutorial Tutorial on integrating additional applications 24-36 Months: Phase 4 Common Software (MCCCS, Towhee, and community selected codes) Update Grid Services EPSCoR Conference Tutorial "Community Hall" AG meeting National Center for Supercomputing Applications

GridChem Staff Status NCSA Sudhakar Pamidighantam Lead Tom Roney, System Admin Jane Lee GRA, John Towns TACC Kent Milfeld Chona Guiang Rion Dooley National Center for Supercomputing Applications

GridChem Staff OSC Jim Giuliani Stelios Kyriacou Peng Tao Dave Ennis Elaine Landwher LSU Kathy Traxler National Center for Supercomputing Applications

GridChem Staff Kentucky John Connolly Barbara Kucera Vikram Gazula Michael Sheetz Sandeep National Center for Supercomputing Applications

GridChem Annual Report Highlights Leverage technologies GridChem, Globus, Condor, Gat, GridFtp to provide access to commonly used computational Chemistry codes on multiple production resources Form productive teams of individuals and motivate them to deploy applications, interfaces, middleware, servers and deliver content for documentation, web pages and training and outreach National Center for Supercomputing Applications

GridChem Annual Report Highlights 3. Deploy and integrate applications – Gaussian, Molpro, NWChem and Gamess on 9 different systems running various OSs and batch schedulers 4. Enhance client with services and provide community and external users to access resources 5. Enhance middleware and organize data Hierarchically for easy management 6. Consistent and common environments for applications on remote resources 7. Strengthen User services with allocations/consulting/help and error reporting mechanisms 8. Provide a manual and conduct training and tutorials sessions Provide a productive resource for computational chemistry community National Center for Supercomputing Applications

GridChem Users Accounts Created 65 Active External Users 40 Faculty 20 Graduate Students 17 Undergraduates 2 Postdoctoral 2 Research Staff 12 National Center for Supercomputing Applications

GridChem Usage Jobs Runs 1183 Details Finished Successfully 847 Scheduled 110 Running 3 Runtime Error 198 National Center for Supercomputing Applications

GridChem Usage Application System G03 Gamess NWChem MolPro Cu W S.Mike …… National Center for Supercomputing Applications

Current Work Enhancements to Client Pre- and Post-Processing tools, New Applications Refactoring Middleware to use Webservices Modified Database Automated Selection of Resources Based on resource matching and load. National Center for Supercomputing Applications

New Time Lines Short Term Complete Post Processing tools for G03 and Gamess – Early Summer Deploy and Integrate additional Applications Dlpoly, Aces2 End of Spring Deploy Webservices – Mid Summer Open Source -- Summer National Center for Supercomputing Applications

Time Lines Workshop during Midwest Theoretical Conference June Present results in ACS September Present a paper for HiPC, December, India Interact and leverage new partnerships to improve tools and user experience National Center for Supercomputing Applications