sands, and then millions, of cores. We’re
talking about compute power that is truly
staggering, and we need HPC code that can
fully exploit these systems.”
Burroughs added that he is “very
encouraged by the positive response to
the IPCC program Intel has received from
organizations around the world interested
in updating public scientific code.”
For example, the IPCC project at
Georgia Institute of Technology is working
to modernize quantum chemistry codes
used in materials science, biochemistry,
pharmacology, chemical physics, chemical
engineering, geology and energy research.
According to Dr. Edmond Chow, Associate Professor, School of Computational
Science and Engineering, Georgia Institute
of Technology, the IPCC project began
with the design of a new parallel code,
called GTFock, for the most fundamental
approximation in quantum chemistry,
called Hartree-Fock. The objectives of the
code are to achieve scalability to very large
numbers of compute nodes, larger than
what is currently possible; and heterogeneous CPU-Intel Xeon Phi computation.
Software engineers working in the IPCC
program at Georgia Tech are integrating the
new parallelized GTFock code into the PSI4
quantum chemistry software package, and
they are planning future integration with
the NWChem application. The new code
will impact hundreds of research projects,
because both applications are widely used.
According to Chow, an earlier version of the
PSI4 package has been downloaded more
than 9,000 times, and the NWChem package is the U.S. Department of Energy’s flagship quantum chemistry code and arguably
the best parallel code currently available.
Dr. Chow reports that the new code is
performing well on Tianhe- 2, the world’s
most powerful supercomputer, using 8100
nodes, which comprises more than half of
the entire Tianhe- 2 machine. With each
node comprising two Intel Xeon CPUs and
three Xeon Phi coprocessors, the computations used more than 1.6 million cores, all
working in parallel. These runs were used
in a study of truncated models of pro-tein-ligand systems, very likely the largest
study of its kind, according to Dr. Chow.
The IPCC at the Irish Centre for High
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