Opportunities and challenges of high-performance computing in chemistry

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The field of high-performance computing is developing at an extremely rapid pace. Massively parallel computers offering orders of magnitude increase in performance are under development by all the major computer vendors. Many sites now have production facilities that include massively parallel hardware. Molecular modeling methodologies (both quantum and classical) are also advancing at a brisk pace. The transition of molecular modeling software to a massively parallel computing environment offers many exciting opportunities, such as the accurate treatment of larger, more complex molecular systems in routine fashion, and a viable, cost-effective route to study physical, biological, and chemical `grand challenge` problems ... continued below

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50 p.

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Guest, M.F.; Kendall, R.A. & Nichols, J.A. June 1, 1995.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

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  • Pacific Northwest Laboratory
    Publisher Info: Pacific Northwest Lab., Richland, WA (United States)
    Place of Publication: Richland, Washington

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Description

The field of high-performance computing is developing at an extremely rapid pace. Massively parallel computers offering orders of magnitude increase in performance are under development by all the major computer vendors. Many sites now have production facilities that include massively parallel hardware. Molecular modeling methodologies (both quantum and classical) are also advancing at a brisk pace. The transition of molecular modeling software to a massively parallel computing environment offers many exciting opportunities, such as the accurate treatment of larger, more complex molecular systems in routine fashion, and a viable, cost-effective route to study physical, biological, and chemical `grand challenge` problems that are impractical on traditional vector supercomputers. This will have a broad effect on all areas of basic chemical science at academic research institutions and chemical, petroleum, and pharmaceutical industries in the United States, as well as chemical waste and environmental remediation processes. But, this transition also poses significant challenges: architectural issues (SIMD, MIMD, local memory, global memory, etc.) remain poorly understood and software development tools (compilers, debuggers, performance monitors, etc.) are not well developed. In addition, researchers that understand and wish to pursue the benefits offered by massively parallel computing are often hindered by lack of expertise, hardware, and/or information at their site. A conference and workshop organized to focus on these issues was held at the National Institute of Health, Bethesda, Maryland (February 1993). This report is the culmination of the organized workshop. The main conclusion: a drastic acceleration in the present rate of progress is required for the chemistry community to be positioned to exploit fully the emerging class of Teraflop computers, even allowing for the significant work to date by the community in developing software for parallel architectures.

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50 p.

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OSTI as DE95017590

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  • Other Information: PBD: Jun 1995

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  • Other: DE95017590
  • Report No.: PNL--10202
  • Grant Number: AC06-76RL01830;W-31109-ENG-38
  • DOI: 10.2172/102318 | External Link
  • Office of Scientific & Technical Information Report Number: 102318
  • Archival Resource Key: ark:/67531/metadc623051

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  • June 1, 1995

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • June 24, 2016, 1:23 p.m.

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Guest, M.F.; Kendall, R.A. & Nichols, J.A. Opportunities and challenges of high-performance computing in chemistry, report, June 1, 1995; Richland, Washington. (digital.library.unt.edu/ark:/67531/metadc623051/: accessed October 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.