Actions for Lightweight computational steering of very large scale molecular dynamics simulations [electronic resource].

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Lightweight computational steering of very large scale molecular dynamics simulations [electronic resource].

Published
Arlington, Va. : National Science Foundation (U.S.), 1996.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
17 pages : digital, PDF file
Additional Creators
Los Alamos National Laboratory, National Science Foundation (U.S.), and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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.
Report Numbers
E 1.99:la-ur--96-1599
E 1.99: conf-961104--3
conf-961104--3
la-ur--96-1599
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
09/01/1996.
"la-ur--96-1599"
" conf-961104--3"
"DE96011225"
Supercomputing `96, Pittsburgh, PA (United States), 18-22 Nov 1996.
Lomdahl, P.S.; Beazley, D.M.
Funding Information
W-7405-ENG-36
View MARC record | catkey: 14353227