1. GridChem Sciene Gateway and Challenges in Distributed Services Sudhakar Pamidighantam NCSA, University of Illinois at Urbaba- Champaign sudhakar@ncsa.edu

2. Disclaimers/Biases/Conflicts/Synergies etc… I wear multiple hats I am a PI on an MRAC grant which gets ASU support from TeraGrid I am also a scientist providing advanced support for other PIs in TeraGrid I am a PI on NSF grants doing research/software development etc…

3. Outline GridChem brief history Three Tier Architecture Client Middleware and HPC Distributed services Challenges in TeraGrid Solutions Future Directions

4. GridChem History GridChem derived form Quantum Chemistry Remote Job Monitor (QCRJM) 1997 QCRJM Launched in 1998 as a prototype for alliance (NCSA) Abandoned due to security issues until 2002 Restarted in 2002 and named GridChem to support Chemistry software… but contained only Gaussian from internal funding (NCSA). Computational Chemistry Grid (NSF Funded) started 2004 NSF funding ended 2007--- coasting with some left over funds and Internal support ( NCSA, LSU, OSC, UKy, TACC and TeraGrid). Several Proposals in pipeline to fund operations and extensions.

5. GridChem Why bother? Please see Computer Nov 2008 Issue on E-Science for gory details….( an article on Teragrid Science gateways-Gridchem) There are 333 Users under 230 Projects close to a 1000000 SUs delivered and growing steadily About 15 Publications so far ( see www.gridchem.org/papers/index.shtml)www.gridchem.org/papers/index.shtml 100 000 Sus per quarter

6. GridChem Architecture Allocation Management User Services Development and Deployment Outreach Consulting and Trouble shooting Client Portal Grid Middleware services Application Integration and validation Non-TG CCG Consortium Hardware Resources TeraGrid OpenScience Grid Help Book Training Materials User Surveys Presentations TG Student Challenge Dissemination

7. Imaginations unbound GridChem Client

8. Imaginations unbound Gridchem Middleware Service

9. Imaginations unbound GridChem Services Applications ________________________ Application Model ________________________ GaussianGaussian QM/QMMM GAMESSGAMESS QM/QMMM NWChemNWChem QM/QMMM/MD MolproMolpro QM ADFADF QM/QMMM qmcPACKqmcPACK QMC AmberAmber MD Castep QM DMol3 QM Aces3 QM

10. Challenges For automated distribution a meta-scheduler is needed For efficient meta-scheduling the wait time and run time estimation should be good and reliable For runtime estimation systematic benchmark information that is dynamically served is needed Workflow management tools are absolutely essential For Gridchem we also need to estimate total time and give warnings to users/PIs about impending resource use ( not just historical use) at the job submission time

11. GridChem Solutions We have implemented Network Weather Service based estimation ( we had some MOAB based start time estimation) We are working on generating systematic benchmarks and also will try and use historical input based automated learning techniques We have tested some Condor based distributed computing solutions and GRMS based multi task distributions… These have some short comings which need to be addressed Condor matchmaking requires advertisement of resources GRMS Integration is not robust

12. Future Directions Implementing workflow technologies for GridChem Xbaya – OGCE/OGRE – PWE ---GridChem Resource Discovery Metadata collection and analysis Integrating third party (web/grid/e-science) services ---- Interoperability