Incorporation of middleware and grid technologies to enhance usability in computational chemistry applications

Authors:
Jerry P. Greenberg;Steve Mock;Karan Bhatia;Mason Katz;Greg Bruno;Federico Sacerdoti;Phil Papadopoulos;Kim K. Baldridge
Affiliations:
San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...;San Diego Supercomputer Center (SDSC), University of California, San Diego (UCSD) 9500 Gilman Drive, Mail Code 0505, La Jolla, CA and University of Zürich (UniZH), 190 Winterthurerstrasse CH- ...
Venue:
Future Generation Computer Systems
Year:
2005

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Abstract

High performance computing, storage, visualization, and database infrastructures are increasing in complexity as scientists move towards grid-based computing. This evolution of computing infrastructure has the effect of pushing breakthrough computational capabilities beyond the reach of domain scientists. In this work, we discuss a workflow management system that allows portal construction that is fully integrated with emerging grid standards but can be dynamically reconfigured. By defining an XML schema to describe both resources, application codes and interfaces, we will enable a "pluggable" event-driven model where grid-enabled services can be composed to form elaborate pipelines of simulation, and visual analysis.