1. GridChem Current Status
Dr. Sudhakar Pamidighantam
March 10, 2006
Supported by the NSF NMI Program under Award #

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

3. 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

4. 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

5. 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

6. 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

7. 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
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8. 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
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9. 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

10. GridChem Staff OSC Jim Giuliani Stelios Kyriacou Peng Tao Dave Ennis
Elaine Landwher
LSU
Kathy Traxler
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11. GridChem Staff Kentucky John Connolly Barbara Kucera Vikram Gazula
Michael Sheetz
Sandeep
National Center for Supercomputing Applications

12. 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

13. 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
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14. GridChem Users Accounts Created 65 Active External Users 40 Faculty 20
Graduate Students 17
Undergraduates 2
Postdoctoral 2
Research Staff 12
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15. GridChem Usage Jobs Runs 1183 Details Finished Successfully 847
Scheduled
Running 3
Runtime Error
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16. GridChem Usage Application System G03 Gamess NWChem MolPro Cu W S.Mike……
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17. 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

18. 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

19. 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