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A computer code written recently
to simulate how materials behave on
the microscale has had a macroscale
impact on scientific computing. Researchers
from Oak Ridge National Laboratory,
the National Energy Research Supercomputing
Center, and colleagues wrote the code
in 1998 to simulate the behavior of
iron atoms and thereby provide a better
microscopic understanding of metallic
magnetism. Using a new "spin dynamics"
technique developed at Ames Laboratory,
the team wrote a computer program
that executed the equations of motion
for as many as 1,024 atoms. When this
work was performed using special supercomputers,
the running code was able to sustain
a record-setting speed that surpassed
one thousand billion operations per
second (or 1 teraflop). This work
won the 1998 Gordon Bell Award for
the best performance of a real application
code, and was the 2000 Computerworld
Smithsonian Laureate for the first
teraflop-scale application code. This
remains the fastest sustained real
application ever run on supercomputers.
Scientific Impact:
This calculation demonstrated that
terascale computing could lead to
new science and provided new insight
into the behavior of magnetic materials.
High-performance computing has become
a crucial tool for scientific discovery
in many fields, including materials
research, climate prediction, and
bioinformatics.
Social Impact: Understanding
of metallic magnetism is key to many
technologies, including magnetic data
storage devices and motors. This work
has important implications for future
research in high-performance computer
disk drives and magnetic recording
media, as well as power generation
and use.
Reference: Balazs
Ujfalussy, Xindong Wang, Xiaoguang
Zhang, D. M. C. Nicholson, W. A. Shelton
and G. M. Stocks, Oak Ridge National
Laboratory; A. Canning, NERSC, Lawrence
Berkeley National Laboratory; Yang
Wang, Pittsburgh Supercomputing Center;
B. L. Gyorffy, H. H. Wills Physics
Laboratory, UK. "High Performance
First Principles Method for Non-Equilibrium
States in Magnets," in Proceedings
of SC98 Conference, November
7-13, 1998, Orlando, Florida, sponsored
by IEEE Computer Society and ACM SIGARCH.
URL:
http://theory.ms.ornl.gov/~gms/G_Bell/decades.htm
Technical Contact:
Daniel A Hitchcock, Mathematical,
Information, & Computational Sciences
Division, Office of Advanced Scientific
Computing Research, 301-903-6767
Dale Koelling, Condensed Matter Physics
& Materials Chemistry Team, Office
of Basic Energy Science, 301-903-2187
Press Contact: Jeff
Sherwood, DOE Office of Public Affairs,
202-586-5806
SC-Funding Office:
Office of Advanced Scientific Computing
Research and Office of Basic Energy
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