ASET 2006-07 Annual Report
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The GEaRS group provides and maintains over 200 software packages that help meet the computational needs of faculty members in every college of the University. The following list spotlights several of this year's most exciting additions.
MATLAB is one of the most popular applications in the research community. It provides a simple interface to complex algorithms that help researchers solve many diverse types of problems more easily; it is used across many academic disciplines. In response to growing user demand and the need for better parallel support for large problems, GEaRS has upgraded its MATLAB licensing from 31 to 128 CPUs. Also added was the MATLAB curve fitting toolbox. GEaRS now provides eighteen specialized toolboxes from the MATLAB lineup, in addition to the base product.
The Vienna Ab-Initio Simulation Package (VASP) is a core package used in the materials science community at Penn State. This year, GEaRS added the VTST (VASP Transition State Tools) code extensions to VASP to enable more flexibility in system simulation, as well as performance increases.
ENSIGHT, a commercial software suite for scientific programming and visualization, is currently being evaluated and tested for visualization features that can be applied to large data results from computational science and engineering problems. Paraview, an open source data visualization application based on VTK and managed by Kitware, Sandia Natinoal Labs and CSimSoft; and SciRUN, an open source scientific computing and visualization workbench from the Scientific Computing and Imaging Institute at the University of Utah, both evaluated for use in emerging GEaRS visualization and VR labs.
In anticipation of emerging VR lab facilities initiatives in computational science and kinesiology/psychology, GEaRS programmers have been working on the integration of VR device handling tools like Virtual Reality Peripheral Network (VRPN) and data visualization applications and toolkits such as Virtual Molecular Dynamics (VMD) and the Visualization Toolkit (VTK). GEaRS staff have also begun to mentor graduate students in such programming in order to begin fostering a community of users for the new facilities as they are brought online.
GEaRS visualization staff continue to investigate both open source and vendor solutions for distributed and parallel graphics processing for large datasets and/or interactive tele-collaborative work sessions. IBM’s DCV product was used as part of the Participatory Design Studio (PDS) project in the IEL (described elsewhere in the Vizualization section of this report, and is expected to remain a key component of the PDS applications suite going forward. Paraview has been implemented on the former GEaRS' display wall graphics cluster, which can provide a test bed for use with displays in the 336 IST Building Computational Science Visualization Lab as it is brought online. Evaluations were also conducted using TeraGrid resources to help determine usability and applicability of the same for potential Penn State users. Virtual Molecular Dynamics (VMD) was evaluated as a frontend for dynamic 3-D display of molecular dynamic computations as they are run on GEaRS' computation clusters.
One goal of the GEaRS group is to enable faculty partners to be more efficient at all levels of computation. The GEaRS group is working to create an environment that fosters a tight-knit community for researchers and their collaborators, both at Penn State and around the world. In pursuing this goal, it has become apparent that what defines collaboration can be different for different research groups. Therefore, much of GEaRS' work in this area has been focused on identifying common threads and adaptable tools that can be applied to each group in their respective specific work and workflow models. The effort is focused on providing information and access to cross-platform solutions, including open frameworks upon which mature toolsets can be built, as well as existing third-party applications and toolsets. The GEaRS group seeks to provide services where appropriate, while maintaining awareness of existing applications and/or alternative internal services in order to effectively advise GEaRS' partners on what may be best suited to their needs.
The GEaRS software licensing database, which keeps track of independent software vendor licenses, current versions, installation locations, license expiry dates, etc., now automatically provides designated staff with a 90-day notice of expiration dates, helping to avoid any oversights on pending renewals and thereby helping to provide uninterrupted software support for users.
