PRAGMA Application (GridFMO) on OSG/FermiGrid Neha Sharma (on behalf of FermiGrid group) Fermilab

1. PRAGMA Application (GridFMO) on OSG/FermiGrid Neha Sharma (on behalf of FermiGrid group) Fermilab Work supported by the U.S. Department of Energy under contract No. DE-AC02-07CH11359 PRAGMA 13 Workshop - September 23-25’ 2007

2. Table of Contents • Goal/People Involved • GridFMO • OSG • FermiGrid • Meeting the Requirements • Milestones • Monitoring Plots • Software • Documentation PRAGMA 13 Workshop - September 23-25’ 2007 2

3. Goal • Successful run of PRAGMA application (GridFMO) on OSG/FermiGrid resources. • Demonstration of Interoperability for job execution between FermiGrid/OSG and PRAGMA infrastructures. • Provide feedback to technology directions of FermiGrid/OSG to better support more general interoperation in the future PRAGMA 13 Workshop - September 23-25’ 2007 3

4. People Involved • Cindy Zheng - PRAGMA coordinator • Tsutomu Ikegami & Yoshio Tanaka- PRAGMA application leads • Neha Sharma - OSG/FermiGrid coordinator • Steve Timm - FermiGrid Systems Administrator PRAGMA 13 Workshop - September 23-25’ 2007 4

5. GridFMO • GridFMO is a Grid version of the Fragment Molecular Orbital (FMO) calculation. FMO method enables a first-principle calculation of macromolecules such as proteins. • In the FMO method, the electronic state of the whole molecule is calculated by splitting it into small fragments. • Electronic state calculations can be performed independently (in parallel) and thus are a good candidate for grid. • The results of these calculations are used to draw potential energy curves of proteins. http://goc.pragma-grid.net/applications/FMO/FMO.html PRAGMA 13 Workshop - September 23-25’ 2007 5

6. Open Science Grid • OSG provides a common, shared, distributed infrastructure where resources (retained under control of the owners) are accessible to scientific applications (including services needed by the research group itself). • The owners of the resources provide both guaranteed and opportunistic use of available compute cycles and managed storage. • OSG interoperates with campus, regional, national and international cyber-infrastructures towards a worldwide distributed computing network for scientists, researchers, educators, and students. • OSG Consortium currently has ~100 institutions and ~36 research and IT organizations. www.opensciencegrid.org PRAGMA 13 Workshop - September 23-25’ 2007 6

7. FermiGrid • FermiGrid is an example of a common, shared campus infrastructure. • FermiGrid allows VOs to submit jobs and data through a centralized interface to be dispatched to the available resources (these resources are not all directly accessible from outside). • FermiGrid provides central services (authentication, authorization & monitoring) for all the local resources. http://fermigrid.fnal.gov PRAGMA 13 Workshop - September 23-25’ 2007 7

8. FermiGrid Resources Metafacility consists of various compute and storage resources at Fermilab Compute resources CDF CMS Dzero General Purpose Grid cluster Total ~ 9000 slots ~ 2100 worker nodes Storage resources Fermilab public storage- 7 TB Blue Arc (NAS) - 14.6 TB PRAGMA 13 Workshop - September 23-25’ 2007 8

9. Step 1 - user issues voms-proxy-init user receives voms signed credentials Step 4 –Gateway requests GUMS Mapping based on VO & Role Step 2 – user submits their grid job via globus-job-run, globus-job-submit, or condor-g Step 3 – Gateway checks against Site Authorization Service Step 5 - Grid job is forwarded to target cluster FermiGrid - Current Architecture VOMS Server Periodic Synchronization GUMS Server Site Wide Gateway SAZ Server clusters send ClassAds via CEMon to the site wide gateway BlueArc Exterior Interior CMS WC1 CMS WC2 CDF OSG1 CDF OSG2 D0 CAB1 D0 CAB2 GP Farm * Courtesy of Keith Chadwick (FermiGrid) PRAGMA 13 Workshop - September 23-25’ 2007 9

10. Meeting the requirements… PRAGMA 13 Workshop - September 23-25’ 2007 10

11. Milestones Deadline: March 5'2007 • December 2006 • Identified contacts • January 2007 • Identified application (purpose and requirements), tools etc. • February 2007 • Fermilab Offsite user account (setup on FermiGrid) • DN added to GUMS database • Simple globus-job-run jobs successful • Test GridFMO job successful • March 2007 - June 2007 • Application run finished successfully(4-6 days@7calculations) PRAGMA 13 Workshop - September 23-25’ 2007 11

12. Unique VOs on FermiGrid by Month (stacked) * Plot - Courtesy of Keith Chadwick (FermiGrid) PRAGMA 13 Workshop - September 23-25’ 2007 12

13. Unique VOs on OSG by Month (stacked) * Plot - Courtesy of Keith Chadwick (FermiGrid) PRAGMA 13 Workshop - September 23-25’ 2007 13

14. Software • The OSG Virtual Data Toolkit (VDT) provides an integrated distribution of the underlying software components (including Condor and Globus). • FermiGrid uses the VDT internally and contributes to its testing and evolution. • Some components are in common with PRAGMA sites and needs. Is this an area for further collaboration? http://vdt.cs.wisc.edu/ PRAGMA 13 Workshop - September 23-25’ 2007 14

15. Documentation • http://goc.pragma-grid.net/wiki/index.php/OSG-PRAGMA_Grid_Interoperation_Experiments • http://fermigrid.fnal.gov/gin/pragma/osg-pragma-interoperability.html PRAGMA 13 Workshop - September 23-25’ 2007 15

16. Finally... This OSG-PRAGMA interoperation experiment was a success and is a stepping stone towards achieving higher levels of interoperability ! OSG has also taken one of its applications (GISOLVE) and run this on a PRAGMA site (rocks-52.sdsc.edu) We are interested in trying other applications between the two infrastructures. Thank you PRAGMA 13 Workshop - September 23-25’ 2007 16