Lightweight computational steering of very large scale molecular dynamics simulations

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Description

We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how ... continued below

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17 p.

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Beazley, D.M. & Lomdahl, P.S. September 1, 1996.

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  • Beazley, D.M. Univ. of Utah, Salt Lake City, UT (United States). Dept. of Computer Science
  • Lomdahl, P.S. Los Alamos National Lab., NM (United States)

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Description

We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages.

Physical Description

17 p.

Notes

INIS; OSTI as DE96011225

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  • Supercomputing `96, Pittsburgh, PA (United States), 18-22 Nov 1996

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  • Other: DE96011225
  • Report No.: LA-UR--96-1599
  • Report No.: CONF-961104--3
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 385551
  • Archival Resource Key: ark:/67531/metadc686726

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • September 1, 1996

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  • July 25, 2015, 2:20 a.m.

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  • Oct. 4, 2017, 2:07 p.m.

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Beazley, D.M. & Lomdahl, P.S. Lightweight computational steering of very large scale molecular dynamics simulations, article, September 1, 1996; New Mexico. (digital.library.unt.edu/ark:/67531/metadc686726/: accessed November 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.