CHEMISTRY

New capabilities are available to chemistry researchers, educators and students as the result of collaboration among the University of Utah, the National Center for Supercomputing Applications (NCSA), and TeraGrid. Through a TeraGrid community account and the CSE-Online cyberenvironment, a broader community of users is now able to access the power of high-performance computers. A University of Utah team led by chemistry professor Thanh Truong has been developing CSE-Online (Computational Science and Engineering Online) for the past three years; the project is supported by an award from the National Science Foundation's Chemistry Division. The goal is to provide user-friendly access to a wide range of remote data stores, computational tools, and modeling and visualization resources for both research and education. For the past year, Truong has been collaborating with NCSA staff, in part thanks to an NCSA summer fellowship, to make it easy for researchers, educators, and students to access the high-performance computational resources of the TeraGrid through CSE-Online. Doru Marcusiu, the leader of NCSA's Production Cyberenvironments Division, spearheaded the center's efforts. A new version of CSE-Online was recently released as a production TeraGrid Science Gateway. As the name implies, gateways open the TeraGrid to broad communities of users, giving them access through a common interface using a single shared account. Gateways help new and non-traditional users take advantage of cutting-edge computational resources. For more information on TeraGrid's more than 20 Science Gateways, go to its Web site. A single account, many users Previous versions of CSE-Online enabled users with their own TeraGrid allocations to run computational jobs on TeraGrid resources using their personal credentials for authentication. NCSA and the CSE-Online developers worked together to provide the same capability for users who have asked to become part of the community. These community users are authenticated and given access to TeraGrid resources by a community credential, which maps to a TeraGrid account that everyone in the community shares. Because an individual allocation isn't needed, the TeraGrid is accessible to more research and education users. To increase security, NCSA developed a restricted shell capability that limits the actions community users can take; this prevents malicious users from posing as legitimate community users in order to gain access to TeraGrid. Currently, CSE-Online users have access through a dedicated queue to the Mercury cluster at NCSA, one of the TeraGrid resource providers. This type of access enables educators who use CSE-Online in the classroom to submit jobs and receive results in minutes, not hours or days. This quick turnaround makes it practical for instructors to introduce their students to high-performance computational chemistry in the classroom. NCSA is tracking the community's use of Mercury in order to determine whether the CSE-Online community's demand for computational resources will require access to additional TeraGrid resources. Collaborators plan new features Next NCSA staff will collaborate with Truong's team to develop a database of molecular properties derived from quantum chemistry calculations, as well as the interfaces for users to input and retrieve information. When these services are integrated into CSE-Online, researchers, educators and learners will be able to add their own data and use data shared by others. For example, educators and learners, who typically perform quantum chemistry calculations at less computing-intensive levels of theory in order to provide qualitative insight into molecular properties such as wavefunctions, structures, and vibrational spectra, will be able to contribute these results to the database, where they could be used by other teachers and students or by researchers, for whom these "first-guess" structures and wavefunctions are a helpful starting point for more accurate calculations. Researchers will be able to contribute their more fine-grained results to the database, providing learners with access to data. While only CSE-Online users will be able to add simulation results to the database, anyone will be able to access the data, providing all researchers and educators with a significant resource. NCSA (National Center for Supercomputing Applications) is a unique state-federal partnership to develop and deploy national-scale cyberinfrastructure that advances science and engineering. Located at the University of Illinois at Urbana-Champaign, NCSA is one of the leading National Science Foundation-supported supercomputing centers. Additional support comes from the state of Illinois, the University of Illinois, private sector partners, and other federal agencies. For more information, see its Web site. The TeraGrid, sponsored by the National Science Foundation's Office of Cyberinfrastructure, is a partnership of people and a comprehensive collection of resources and services that enables and accelerates discovery in U.S. science and engineering research. Through coordinated software, policy, and high-performance network connections, TeraGrid integrates a distributed set of high-capability computational, data management and visualization resources to make U.S. research more productive. TeraGrid's Science Gateway collaborations and education and mentoring programs connect and broaden scientific communities. For more information, see its Web site.