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Title: Lightweight computational steering of very large scale molecular dynamics simulations

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.
Authors:
 [1] ;  [2]
  1. Univ. of Utah, Salt Lake City, UT (United States). Dept. of Computer Science
  2. Los Alamos National Lab., NM (United States)
Publication Date:
OSTI Identifier:
385551
Report Number(s):
LA-UR--96-1599; CONF-961104--3
ON: DE96011225; TRN: 96:029055
DOE Contract Number:
W-7405-ENG-36
Resource Type:
Conference
Resource Relation:
Conference: Supercomputing `96, Pittsburgh, PA (United States), 18-22 Nov 1996; Other Information: PBD: 1996
Research Org:
Los Alamos National Lab., NM (United States)
Sponsoring Org:
National Science Foundation, Washington, DC (United States);National Insts. of Health, Bethesda, MD (United States)
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; MOLECULAR DYNAMICS METHOD; PARALLEL PROCESSING; COMPUTERIZED SIMULATION; ARRAY PROCESSORS; DATA ANALYSIS