Professor Susan R. Atlas,
an Associated Faculty member of HPC@UNM,
and a Research Associate Professor in the Department of Physics
and Astronomy, mentored the team that took first place in the 14th
Annual Adventures in Supercomputing
(AiS) Challenge. This competition, which is sponsored by
Los Alamos National Laboratory, is open to high school students
throughout the State of New Mexico. The winning team consisted of Daniel
Appel, Jeffrey Dimiduk, Thomas Dimiduk and Ryan Shea, all from Eldorado
High School in Albuquerque. In addition to winning the overall competition,
the team also won the prestigious Cray
High Performance Computing award. The winning project was entitled "Atomistic
Modeling of Biomolecular Interactions" and was implemented on the
LosLobos
supercluster and Turing cluster machines at HPC@UNM.
The students wrote a modular Fortran90 code to implement the Particle-Mesh
Ewald method for computing electrostatic interactions between charged
atoms in a system modeled with periodic boundary conditions. The code
that they wrote will become part of the larger parallel molecular dynamics
simulation code (pdQ) that Atlas is developing at HPC@UNM, along with
Dr. Steve Valone of the Materials Science and Technology Division of
LANL (currently a Visiting Research Professor in Physics and Astronomy).
This larger effort is supported by a research grant from the National
Science Foundation under its Nanoscale Science and Engineering Initiative.
Atlas and Valone's work is aimed at understanding the physics of molecular
motor proteins at the atomic scale, in order to enable the computational
design of novel biomimetic materials. Atlas hopes to encourage one or
more of the students from the Eldorado team to continue working with
her on the project this summer, and longer term, find their way to UNM
for their undergraduate or graduate studies. Prof. Atlas is also
Director of the UNM Cancer Research and Treatment Center Shared Facility
for Bioinformatics and Computational Biology at HPC, which supports
computational research in genomics, proteomics, and systems biology.