Soon to become the nanoscience gateway to the TeraGrid, the nanoHUB is pioneering ways to make the Grid accessible to any user.

As research communities make the leap to scientific computing, at some point they all face the hurdle of user-friendliness. The engineering community is no exception, according to Gerhard Klimeck, technical director of the NCN (National Science Foundation Network for Computational Nanotechnology) and professor of electrical and computer engineering at Purdue University. "I'm an engineer--I want to get results done, and I have plenty of examples of how supercomputing can get in the way of getting results," says Klimeck.

Two simulations generated using NEMO3D.

Images courtesy of Wei Qiao, David Ebert, Marek Korkusinski, and Gerhard Klimeck of nanoHUB.

Back in the early days of the Web, the lack of application portability got in the way of results. "The theorists were writing Unix-based applications for semiconductor device modeling," Klimeck explains. "But the experimentalists who wanted to use these tools didn't have Unix systems--they deal with PCs."

Thus, in the mid-1990s came the development of PUNCH (Purdue University Network Computing Hub), middleware that allowed non-Unix-users to run Unix-based applications. Since that time, PUNCH has supplied the infrastructure for several research networks or "hubs," including the nanoHUB, a network that since 2000 has provided a Web interface that makes tools and instructional materials available to experimentalists, theorists, and students in a number of areas of nanoscience, a set of disciplines which examine the physics, biology, and chemistry of extremely small objects. "In a practical sense it solves a lot of problems," says Klimeck, "especially for educators at many universities who don't have the IT staff to install all these different applications on local computers. Instead, they can just manage them from their browsers."

Upgrading to the TeraGrid

Now, the nanoHUB's architecture is being redesigned. By late 2005 or early 2006, the original PUNCH middleware will be replaced entirely by middleware based on In-VIGO, a distributed environment that provides users with their own, individual, secure virtual environments in which to run applications--all coexisting on the same physical resource.

The most elegant aspect of the new and improved nanoHUB, however, is that these features are utterly invisible to the end-user. This is especially important as the nanoHUB takes on its new role as one of the science gateways being created to enable access for various research communities to the TeraGrid's computing power. The integration of In-VIGO with Condor, and particularly with Condor-G, a task manager capable of managing thousands of jobs on a distributed grid, means that researchers running applications on the nanoHUB will be able to submit these jobs to the TeraGrid, drastically reducing the amount of time it takes to run them.

"We want our users to be able to run on the TeraGrid without having to be geeks, writing allocation proposals and installing certificates and having multiple logins," says Klimeck. "They may not even realize they're running on the TeraGrid... they may say, ‘What's the TeraGrid? I don't care.’ This is our definite end-goal: for people to see as little of what's under the hood as possible and still be able to run their stuff."

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