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Title: Opportunities and challenges of high-performance computing in chemistry

Abstract

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/ormore » 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.« less

Authors:
; ;  [1]
  1. eds.; and others
Publication Date:
Research Org.:
Pacific Northwest Lab., Richland, WA (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States); Department of Health and Human Services, Washington, DC (United States)
OSTI Identifier:
102318
Report Number(s):
PNL-10202
ON: DE95017590
DOE Contract Number:  
AC06-76RL01830; W-31109-ENG-38
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: Jun 1995
Country of Publication:
United States
Language:
English
Subject:
99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; 40 CHEMISTRY; PARALLEL PROCESSING; MOLECULAR MODELS; RECOMMENDATIONS

Citation Formats

Guest, M F, Kendall, R A, and Nichols, J A. Opportunities and challenges of high-performance computing in chemistry. United States: N. p., 1995. Web. doi:10.2172/102318.
Guest, M F, Kendall, R A, & Nichols, J A. Opportunities and challenges of high-performance computing in chemistry. United States. doi:10.2172/102318.
Guest, M F, Kendall, R A, and Nichols, J A. Thu . "Opportunities and challenges of high-performance computing in chemistry". United States. doi:10.2172/102318. https://www.osti.gov/servlets/purl/102318.
@article{osti_102318,
title = {Opportunities and challenges of high-performance computing in chemistry},
author = {Guest, M F and Kendall, R A and Nichols, J A},
abstractNote = {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.},
doi = {10.2172/102318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1995},
month = {6}
}