1. Open Grid Computing Environments: Advanced Gateway Support Activities Marlon Pierce, Suresh Marru, Raminder Singh, Gerald Guo, Archit Kulshrestha and collaborators.
2. Software Description OGCE Gadget Container Google Gadget/Open Social compatible software for building Web-based user interfaces. Xbaya A visual user interface for composing, launching and monitoring workflows GFAC An application factory service for wrapping command-line tools as Web services XRegistry; Registry Gadget A service and workflow registry and its user interface Experiment Builder User interface for creating online experiments with registered workflows
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6. UltraScan High Level Overview UTHSCSA Jacinto Terascale storage Web Server US LIMS MySQL DB User High Performance Computing Clusters TeraGrid TIGRE/Globus Network GridControl
27. Empirical ForceFields Parameterization Need Process Vanommeslaeghe et al. J. Comp.Chem 2010, 31 , 671-690 Lack of Accurate Force Fields Produce Erroneous Property Estimation
30. OVP/ RST/ MIG OGCE Re-engineer, Generalize, Build, Test and Release LEAD OGCE Gateway Tool Adaption & Reuse GridChem TeraGrid User Portal OGCE Team GridChem Ultrascan BioVLab ODI Bio Drug Screen EST Pipeline Future Grid GFac, XBaya, XRegistry, FTR Eventing System LEAD Resource Discovery Service GPIR, File Browser Gadget Container, GTLab, Javascript Cog, XRegistry Interface, Experiment Builder, Axis2 Gfac, Axis2 Eventing System, Resource Prediction Service Experiment Builder, XRegistry Interface XBaya Gfac, Eventing System XBaya, GFac Workflow Suite Workflow Suite Workflow Suite ???
31. Cyberinfrastructure Layers Color Coding Dependent resource provider components Complimentary Gateway Components OGCE Gateway Components Compute Resources Resource Middleware Cloud Interfaces Grid Middleware SSH & Resource Managers Computational Clouds Computational Grids Gateway Software User Interfaces Web/Gadget Container Web Enabled Desktop Applications User Management Auditing & Reporting Fault Tolerance Application Abstractions Workflow System Information Services Monitoring Registry Security Provenance & Metadata Management Local Resources Web/Gadget Interfaces Gateway Abstraction Interfaces
The user interacts with the XLA, the UltraScan GUI program, which is written in platform independent C++, and the web server running on Jacinto. The user collects the data on the XLA/I/F and transfers it to UltraScan, which is used to store it in the MySQL database. The user can then go to a website and log into the USLIMS program, a PHP suite of modules that control access to the data through a series of web applications that control data sharing, data display, and analysis submission. Analysis jobs are submitted to the TIGRE/Globus grid of supercomputers. Such computers can be anywhere in the world and can be configured to share jobs for higher performance analysis.
