The Computational Chemistry Grid: Production Cyberinfrastructure for Computational Chemistry

1. The Computational Chemistry Grid: Production Cyberinfrastructure for Computational Chemistry PI: John Connolly Co-PIs: John Towns (NCSA/Univ of Illinois) Barbara Kucera (CCS/Univ of Kentucky) Steve Gordon (OSC) Kent Milfeld (TACC/Univ of Texas-Austin) Gabrielle Allen (CCT/LSU) Supported by the NSF NMI Program under Award #04-38312 National Center for Supercomputing Applications

2. Overview • Computational Chemistry Grid (CCG) • provide a collection of grid-based resources to routinely run chemical physics applications • to build a distributed infrastructure for open scientific research • focuses on an application space not requiring a high-speed network in its infrastructure • integrates a desktop environment into an infrastructure for a specific community of users • computational chemists with both small and large scale needs • experimental chemists who occasionally need simulation capabilities to verify experimental results National Center for Supercomputing Applications

3. Why the CCG? • Provides production infrastructure to an amenable community of researchers • lowers barrier to use of significant computational resources for entire community • Large center resources often difficult to use due to policies • computational chemistry applications typically run on relatively few processors for extended periods • Leverages extant technologies • GridChem, Condor, GridFTP, GSI, … • Integrates commonly used computational chemistry codes • Gaussian 98/03, GAMESS, MolPro, … National Center for Supercomputing Applications

4. Cyberinfrastructure Integration • CCG Architecture • GridChem Client • Middleware • Computational chemistry software • Training and Outreach • User Support • Leveraged Technologies • Metrics of Success National Center for Supercomputing Applications

5. CCG Architecture • Three tiered architecture • client • middleware server • computational server National Center for Supercomputing Applications

6. GridChem Client • Graphical user interface (GUI) • helps scientists generate input • Java desktop application • submit and monitor quantum chemistry jobs remotely • visualize output data • Leverages internal development project at NCSA National Center for Supercomputing Applications

7. GridChem Client Architecture • Composed of several modules • authentication • job-editor • molecule builder • visual molecular editor • molecular fragment database • crystal structure database • job submission • job manager • job status info • output monitoring and retrieval National Center for Supercomputing Applications

8. GridChem Integration • User registration and adaptation to community allocations • integration of community authentication mechanisms • currently support project allocations; straightforward extension • generalization of input file formats to support additional applications • updates for methods choices and algorithms • integration of deep analysis and three dimensional visualization software • application specific options integration National Center for Supercomputing Applications

9. Middleware Server • Middleware interface to the computational grid • authentication • data management • resource specification • launch execution • provides client with job status information • provides access to job data for analysis • input, output, job details stored in mass storage archive National Center for Supercomputing Applications

10. Lots of Middleware Leverage • GRIDS Center software distribution • Condor, the Globus Toolkit, GRAM, GSI, MDS, NWS , MyProxy, GridConfig Tools, GridFTP, UberFTP… • Condor-G • acting as a general interface and leveraging Condor as a general (meta-)scheduler National Center for Supercomputing Applications

11. Middleware Deployment/Integration • Establish Middleware Server • support interface to grid computationa resources from GridChem client • to be located at NCSA • Deploy middleware software and services to computational resources • base software install and configuration • incorporate advanced technologies • resource brokerage, GridPort • consider GAT (Grid Applications Toolkit) National Center for Supercomputing Applications

12. Computational Chemistry Applications Integration • GridChem supports some apps already • Gaussian 98/03, GAMESS, MolPro • Schedule of integration of additional software • NWChem • ACES-2 • Crystal • Q-Chem • NBO • Wein2K • MCCCS Towhee • homegrown computational chemistry codes developed at LSU National Center for Supercomputing Applications

13. Training and Outreach • Increase awareness through outreach • press releases and presentations • Educate the community through training • access Grid-based live training • workshops • on-line courses • use of modules in undergraduate and graduate courses National Center for Supercomputing Applications

14. Training and Outreach Integration • Develop modules on a set of topics • interface fundamentals (e.g., inputs, choice lists, controls, etc.)authentication/authorization molecular builderjob manager resource managementpost-processing visualizationintegration of additional applications • Provide as workshops and seminras • 5th Annual Computational Chemistry Conference at the Univ of Kentucky, Fall 2005 • Annual updates • track advancements and additional technologies developed National Center for Supercomputing Applications

15. User/Community Support • Support provided by distributed set of staff involved in the project • Problems tracking through single mechanism • Bugzilla to be set up for tracking and resolution • Online documentation to be provided on the CCG website National Center for Supercomputing Applications

16. Leveraged Technologies • GridChem • internally funded project at NCSA • NMI GRIDS Center • lots of components there • http://www.grids-center.org • Chemviz Spectral analysis module and Visualization Interfaces to Molden • Addin analysis and visualizations component for GridChem client National Center for Supercomputing Applications

17. Leveraged Resources • Over 400 processors and 3,525,000 CPU hours available annually National Center for Supercomputing Applications