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Computational Portals for Chemistry and Materials Science

Ken M. Flurchick1 ( ), Jan K. Labanowski2 (jkl-AT-osc-DOT-edu.gif)
1East Carolina University, Department of Physics, 740 Greenville Blvd PMB 261, Greenville NC 27858, USA
2Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212, USA.

The researcher of today must use a multitude of software packages running on many different platforms. In addition, frequent updates and extensions for these software packages make it very difficult to keep up with the volume of details on how to effectively use these packages on different computers for different problems. The model of a software package being tied to a particular computer cannot keep up with the way computing is done today. Computational Portals, multi-tiered web based problem solving environments integrated with software packages across different platforms, can facilitate access to computer resources, information, databases, documentation, and provide for archiving, journaling, plus pre and post-processing. These portals can greatly improve productivity and will become increasingly important in the era of distributed computing. There are many proprietary GUI's for many codes, however, these GUI's are often tied to a specific work station and can be used only on a local console. Web browsers (or equivalently, Java based GUI's) can provide a portable and robust environment which can be used on any work station, or laptop. With the advent of computational grids, the need for portable interfaces is paramount. The diversity of architectures, batch and scheduling managers, and differences in installation of software packages on various computers are factors which make portals very attractive. The authors present their own experience with the SciPortal project and the Ohio Multi-scale Materials Simulator (OHMMS) portal. Also, an overview of the current status and availability of other computational portals relevant for computational chemistry and materials science is presented.