The Argonne Leadership Computing Facility (ALCF), a U.S. Department of Energy (DOE) Office of Science User Facility, located at Argonne National Laboratory, today announced that it has been named as an Intel® Parallel Computing Center (Intel® PCC).  

As an Intel® PCC, ALCF’s scientific computing team will work with Intel to optimize QMCPACK to take full advantage of massively parallel computer systems based on the Intel® Many Integrated Core Architecture technology.

QMCPACK is a high-performance, open-source Quantum Monte Carlo (QMC) simulation code for solid-state physics and chemistry. QMC techniques provide some of the most accurate solutions to quantum mechanical problems, allowing theoretical predictions for many problems at the forefront of research—from materials science to complex biological systems.

“The optimized codes will allow consideration of larger problems involving thousands of electrons that will need to use millions of threads and place unprecedented demands on system memory,” said Sandia National Laboratories research scientist Luke Shulenburger, co-principal investigator for the project along with ALCF staff scientist Anouar Benali.

Since 2006, the ALCF has operated state-of-the-art computing systems that are 10-100 times more powerful than systems typically available for open scientific research. It supports a diverse scientific and engineering research community pursuing major breakthroughs in a range of domains.

“Our goal through this Intel® PCC is to advance a tool to allow the research community to study larger and more realistic systems with predictive accuracy,” said Benali.

ALCF’s next-generation systems, Theta and Aurora, will be based on Intel and Cray technologies. Theta, an 8.5-petaflops system expected to arrive later this year, will feature second-generation Intel® Xeon® Phi processors. Aurora, the larger 180-petaflops system expected to arrive in 2018, will feature the third-generation Intel Xeon Phi processor technology.

For the next two years, Intel performance engineers will work with Benali and Shulenburger on QMCPACK-specific algorithm enhancements; share information about the new architecture; provide access to prototype technology at Intel; and co-author research publications. The project will pilot extreme-scale threading and vectorization of QMCPACK and will disseminate the experience gained to other QMC code developers and the broad electronic structure community.

The Intel® PCC program provides support to universities, institutions, and research labs to modernize and optimize key community codes used across a wide range of disciplines to run on current state-of-the-art parallel architectures.

Originally developed at the University of Illinois at Urbana-Champaign, QMCPACK is used at universities, other national laboratories and computer centers around the world. The DOE Office of Science and the National Science Foundation provide ongoing funding for QMCPACK development. The software, released under UIUC/NCSA open-source license, can be downloaded from the QMCPACK website.

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation's first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America's scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy's Office of Science.

The U.S. Department of Energy's Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit the Office of Science website.