Enable computational and experimental  scientists to do “more” computational chemistry by providing capability  computing resources and services at their fingertips. Computational Chemistry Grid: Production Cyberinfrastructure for Computational Chemistry OVERVIEW BIG PICTURE DETAILS, DETAILS, … Computational Chemistry Grid(CCG): provides 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 User Architectural View Figure 1: User view of the CCG. The client interacts via the GridChem GUI with the CCG middleware server. The server acts on the user’s behalf and submits jobs to CCG resources. GridChem Software Architecture Figure 2: Computational Chemistry Grid software architecture. The client supports several different features described in the box to the left. Each feature corresponds to a unique call to the CCG middleware server. The server then leverages various grid services and technologies to perform the requested actions on the user behalf. Leveraged Grid Technologies: Logical File Service Replica Catalog Globus GRAM GridFTP GSISSH GSISCP Condor MyProxy Why the Computational Chemistry Grid? Provides production infrastructure to an computational chemistry community of researchers lowers barriers 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 Integrates commonly used computational chemistry codes Gaussian 98/03, GAMESS, NWChem Features: Authentication: Globus, Kerberos, SSH Job Submission: Globus, Kerberos, SSH Monitoring: Job Status, Log File Viewing, Output Files, Deletion Data Manipulation/Viz: Data format conversion, Parsing, Viz www.ccs.uky.edu www.tacc.utexas.edu www.cct.lsu.edu www.ncsa.uiuc.edu www.osc.edu