1. National Center for Supercomputing Applications 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

2. National Center for Supercomputing Applications 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

3. National Center for Supercomputing Applications 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, …

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

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

6. National Center for Supercomputing Applications 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

7. National Center for Supercomputing Applications 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

8. National Center for Supercomputing Applications 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

9. National Center for Supercomputing Applications 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

10. National Center for Supercomputing Applications 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

11. National Center for Supercomputing Applications 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)

12. National Center for Supercomputing Applications 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

13. National Center for Supercomputing Applications 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

14. National Center for Supercomputing Applications Training and Outreach Integration Develop modules on a set of topics –interface fundamentals (e.g., inputs, choice lists, controls, etc.) authentication/authorizationmolecular builder job managerresource management post-processingvisualization integration 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

15. National Center for Supercomputing Applications 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

16. National Center for Supercomputing Applications 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

17. National Center for Supercomputing Applications Leveraged Resources Over 400 processors and 3,525,000 CPU hours available annually System (Site)Procs AvailTotal CPU Hours/Year HP Intel Cluster (OSC)12100,000 Intel Cluster (OSC)36315,000 Intel Cluster (UKy)96840,000 HP Integrity Superdome33290,000 Intel Cluster (NCSA)64560,000 SGI Origin2000 (NCSA)1281,000,000 Intel Cluster (LSU)32280,000 IBM Power4 (TACC)16140,000