Lightweight computational steering of very large scale molecular dynamics simulations
- Univ. of Utah, Salt Lake City, UT (United States). Dept. of Computer Science
- Los Alamos National Lab., NM (United States)
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.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- National Science Foundation, Washington, DC (United States); National Insts. of Health, Bethesda, MD (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 385551
- Report Number(s):
- LA-UR--96-1599; CONF-961104--3; ON: DE96011225
- Country of Publication:
- United States
- Language:
- English
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