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NCSA, PARTNERS TO DEVELOP COMPUTATIONAL CHEMISTRY GRID

The National Science Foundation Middleware Initiative (NMI) has granted nearly $3 million to a partnership of institutions, including the National Center for Supercomputing Applications (NCSA), to deploy tools to help computational chemists take advantage of multiple computational resources.

The Computational Chemistry Grid will be developed by a partnership led by the Center for Computational Sciences at the University of Kentucky. Other participating institutions include NCSA, the Texas Advanced Computing Center, the Ohio Supercomputer Center, and the Center for Computation and Technology at Louisiana State University.

NCSA research scientist Sudhakar Pamidighantam said the goal of the project is to create a "virtual meta-center" that will enable computational chemists to easily manage calculations, using the resources at multiple centers.

"The goal is to provide multiple resources to the computational chemistry community without asking them to jump through hoops in reaching those resources," he explained.

The Computational Chemistry Grid will provide scientists with an easy-to-use interface, called GridChem, that is available on their desktop or laptop computers. The GridChem interface will allow them to run calculations without worrying about submitting a request to a particular site. Instead, the project has specific dedicated resources and will also receive an allocation of compute time as necessary on national resources, and users will draw from this large pool. Users with individual allocations on Grid resources will also be supported. Once a user has submitted a job through the GridChem interface, it will automatically be parceled out to whichever center has the appropriate compute resources available.

This automation, which will be invisible to the scientific users, is made possible by Grid middleware, the software that connects applications and allows the sharing of computers, data, networks and instruments. Pamidighantam says that GridChem will use Condor, a workload management system developed at the University of Wisconsin, for distributing the jobs across Grid resources.

"The GridChem interface needs to know where the computational chemistry program suites are on each hardware resource, how to access those programs, and how to actually run calculations at each center," Pamidighantam explained. All of this information will be stored on a Grid middleware server, which will be maintained at NCSA.

A GridChem prototype has been developed and has been distributed to some scientific researchers for testing. Currently, the prototype allows users to run calculations at the University of Kentucky and NCSA, although it still requires the users to have separate allocations of compute time at each center.

Pamidighantam says that within about six months the team should be able to demonstrate the use of GridChem across all the participating sites.