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| NIST | Development and Dissemination of Scientific Software for HPCS | Budget Code: | STRS for Computer Systems | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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This program activity focuses on the development of advanced mathematical, computational and visualization algorithms, software, methodology and tools which support the efficient application of computationally intensive science to key problems arising in the industrial sector. Current application areas of emphasis include the development of improved methods for computational chemistry and related advanced materials processing industries which are important for advanced product and process design and computationally derived fundamental data for competitive, environmentally sound manufacturing processes. Technology areas of emphasis include the interactive visualization of complex structures and data, large-scale ab initio computational chemistry, Monte Carlo and molecular dynamics modeling and scientific database utilization. Includes the development of efficient, robust and flexible templates, class libraries and components for basic mathematical computation, such as the solution of large linear systems, which provide a foundation for applications such as these.
This program activity also supports the development of modern, network-based reusable software classification and distribution technology for making new computational software readily available to industry and the public. The focus of this activity is the Guide to Available Mathematical Software (GAMS) project. GAMS is a working cross index and virtual repository which provides users transparent access to thousands of reusable software modules accessible from a variety of network-accessible repositories. |
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| FY 1995 Actual Milestones | FY 1996 Estimated Milestones | FY 1997 Agency Requested Milestones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Mixed quantum chemistry/molecular dynamics capability incorporated into GAMESS computer code (Iowa State U. using NIST technology). Capabilities for studying complex systems include both discreet and continuum solvation coupled to state of the art quantum chemistry.
Released Parallel Applications Development Environment v1.0 and 1.2 to facilitate development of PVM codes by applications experts with minimum training. Established Web-accessible data base of critically evaluated data for density-functional electronic structure calculations. Web access to GAMS of 85,000 users and 800,000 server transactions. Developed Web access for the ACM Transactions on Mathematical Software. Completed design of suite of packages for high performance object-oriented sparse linear algebra. Released prototype implementations. Initiated GAMS experiments with free text search engines and improved classification schemes. |
Develop and apply algorithms for molecular dynamic simulations of cluster growth and deposition of use in modeling sintering processes for applications in ceramic manufacturing.
Develop scalable algorithms for treatment of dissipative systems and apply to optically-trapped atoms and to properties of newly-discovered Bose-Einstein condensates. Improve search and browsing mechanisms and expand information on algorithms and software available from GAMS servers. Expand implementation of high-performance object-oriented libraries for sparse linear algebra. Utilize modern software design technologies to implement portable and reliable mathematical software to provide significant performance improvement on scalable computing architectures. |
Develop a user-friendly code for calculating rate constants for unimolecular decomposition and associated processes.
Develop and implement ab initio quantum mechanical methods, including estimates of accuracy limits, to provide anharmonic corrections to low frequency blends in complex molecules. Demonstrate the use of this data to improve the accuracy of the calculation of kinetic and thermodynamic parameters. Develop practical conjugate gradient algorithm for calculation of electronic structure of metallic systems. Provide an expanded GAMS service, including new classification technology that provides expert level performance. Demonstrate high-performance object-oriented libraries for sparse linear algebra on challenging applications. Stabilize and release a scalable parallel multigrid solver for unstructured adaptive grids. |
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