Nav: Home

Brookhaven Lab to play major role in 2 DOE exascale computing application projects

October 05, 2016

UPTON, NY--Scientists at the U.S. Department of Energy's (DOE) Brookhaven National Laboratory will play major roles in two of the 15 fully funded application development proposals recently selected by the DOE's Exascale Computing Project (ECP) in its first-round funding of $39.8 million. Seven other proposals received seed funding.

The ECP's mission is to maximize the benefits of high-performance computing for U.S. economic competitiveness, national security, and scientific discovery. Specifically, the development efforts will focus on advanced modeling and simulation applications for next-generation supercomputers to enable advances in climate and environmental science, precision medicine, cosmology, materials science, and other fields. Led by teams from national labs, research organizations, and universities, these efforts will help guide DOE's development of a U.S. exascale computing ecosystem. Exascale computing refers to systems that can perform at least a billion-billion calculations per second, or a factor of 50 to 100 times faster than the nation's most powerful supercomputers in use today.

At Brookhaven Lab, the Computational Science Initiative (CSI) is focused on developing extreme-scale numerical modeling codes that enable new scientific discoveries in collaboration with Brookhaven's state-of-the-art experimental facilities, including the National Synchrotron Light Source II, the Center for Functional Nanomaterials, and the Relativistic Heavy Ion Collider--all DOE Office of Science User Facilities. This initiative brings together computer scientists, applied mathematicians, and computational scientists to develop and extend modeling capabilities in areas such as quantum chromodynamics, materials science, chemistry, biology, and climate science.

"Founded only in December 2015, CSI has for the first time brought together leading experts across the lab to address the challenges of exascale computing. The two successful DOE Exascale Computing Project proposals demonstrate the strength of this interdisciplinary team," said CSI Director Kerstin Kleese van Dam.

Computational physics

One of the two projects Brookhaven Lab will contribute to is called "Exascale Lattice Gauge Theory Opportunities and Requirements for Nuclear and High Energy Physics," led by Fermi National Accelerator Laboratory. Collaborators on the project are DOE's Jefferson Lab, Boston University, Columbia University, University of Utah, Indiana University, University of Illinois Urbana-Champaign, Stony Brook University, and College of William & Mary.

The team at Brookhaven will develop algorithms, language environments, and application codes that will enable scientists to perform lattice quantum chromodynamics (QCD) calculations on next-generation supercomputers. These calculations, along with experimental data produced by particle collisions at Brookhaven's Relativistic Heavy Ion Collider and other facilities, help physicists understand the fundamental interactions between elementary particles called quarks and gluons that represent 99% of the mass in the visible universe.

Brookhaven physicist Chulwoo Jung and Brookhaven collaborator Peter Boyle of the University of Edinburgh will apply their expertise in QCD and lead the efforts to design new algorithms and software frameworks that are crucial for the success of lattice QCD on exascale machines. Barbara Chapman, head of Brookhaven's Computer Science and Mathematics Group and a professor in the Computer Science Department at Stony Brook University, and Brookhaven computational scientist Meifeng Lin will tackle the challenge of developing high-performance programing models that will enable scientists to create software with portable performance across different exascale architectures.

Computational chemistry

The other project that Brookhaven will contribute to, "NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era," will improve the scalability, performance, extensibility, and portability of the popular computational chemistry code NWChem to take full advantage of exascale computing technologies. Robert Harrison, chief scientist of CSI and director of Stony Brook University's Institute for Advanced Computational Science, will serve as chief architect, working with project director Thom Dunning of Pacific Northwest National Laboratory (PNNL) and deputy project director Theresa Windus of Ames National Laboratory to oversee a team of computational chemists, computer scientists, and applied mathematicians. Argonne, Lawrence Berkeley, and Oak Ridge national labs and Virginia Tech are partners on the project.

The team will work to redesign the architecture of NWChem so that it is compatible with the pre-exascale and exascale computers to be deployed at the DOE's Leadership Computing Facilities and the National Energy Research Scientific Computing Center. This effort will be guided by the requirements of scientific challenges in two application areas related to biomass-based energy production: developing energy crops that are resilient to adverse environmental conditions such as drought and salinity (led by Brookhaven structural biologist Qun Liu) and designing catalytic processes for sustainable biomass-to-fuel conversion (led by PNNL scientists).

Hubertus van Dam, a computational chemist at Brookhaven, will lead the testing and assessment efforts, which are designed to ensure that the project outcomes optimize societal impact. To achieve this goal, the team's science challenge domain experts will identify requirements--for example, the ability to build structural models from hundreds of thousands of atoms--that will be translated into computational problems of increasing complexity. As the team develops NWChemEx, it will assess the code's ability to solve these problems.

A complete list of the 22 selected projects can be found in the press release issued by DOE.
-end-
The ECP is a collaborative effort of two DOE organizations--the Office of Science and the National Nuclear Security Administration. As part of President Obama's National Strategic Computing Initiative, ECP was established to develop a capable exascale ecosystem, encompassing applications, system software, hardware technologies and architectures, and workforce development to meet the scientific and national security mission needs of DOE in the mid-2020s timeframe.

Brookhaven National Laboratory is supported by the Office of Science of the U.S. Department of Energy. The 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, please visit science.energy.gov.

DOE/Brookhaven National Laboratory

Related Energy Articles:

Wave energy researchers dive deep to advance clean energy source
One of the biggest untapped clean energy sources on the planet -- wave energy -- could one day power millions of homes across the US.
A new energy source within the cells
Scientists at the Centre for Genomic Regulation in Barcelona, Spain, find evidence of a new energy source within cell nucleus.
MIT Energy Initiative welcomes Exelon as member for clean energy research
MIT Energy Initiative announces that national energy provider Exelon joins MITEI as a member to focus research support through MITEI's Low-Carbon Energy Centers.
Clean energy from water
Fuel cells generate electrical energy through a chemical reaction of hydrogen and oxygen.
Determinant factors for energy consumption and perception of energy conservation clarified
Change in lifestyle is a key component to realizing a low-carbon society.
Lactate for brain energy
Nerve cells cover their high energy demand with glucose and lactate.
Evidence shows low energy sweeteners help reduce energy intake and body weight
Use of low energy sweeteners (LES) in place of sugar, in children and adults, leads to reduced calorie intake and body weight - and possibly also when comparing LES beverages to water -- according to a review led by researchers at the University of Bristol published in the International Journal of Obesity today.
ASU professor honored for work on energy and social aspects of energy policy
Martin 'Mike' Pasqualetti, an Arizona State University professor and an expert on energy and social components of energy development, will be awarded 2015 Alexander and Ilse Melamid Memorial Medal by the American Geographical Society.
Stanford's Global Climate and Energy Project awards $9.3 million for energy research
GCEP has awarded scientists at Stanford and four other universities funding to develop a suite of promising energy technologies.
Energy efficiency upgrades ease strain of high energy bills in low-income families
Low-income families bear the brunt of high-energy costs and poor thermal comfort from poorly maintained apartment buildings.

Related Energy Reading:

Best Science Podcasts 2019

We have hand picked the best science podcasts for 2019. Sit back and enjoy new science podcasts updated daily from your favorite science news services and scientists.
Now Playing: TED Radio Hour

Digital Manipulation
Technology has reshaped our lives in amazing ways. But at what cost? This hour, TED speakers reveal how what we see, read, believe — even how we vote — can be manipulated by the technology we use. Guests include journalist Carole Cadwalladr, consumer advocate Finn Myrstad, writer and marketing professor Scott Galloway, behavioral designer Nir Eyal, and computer graphics researcher Doug Roble.
Now Playing: Science for the People

#530 Why Aren't We Dead Yet?
We only notice our immune systems when they aren't working properly, or when they're under attack. How does our immune system understand what bits of us are us, and what bits are invading germs and viruses? How different are human immune systems from the immune systems of other creatures? And is the immune system so often the target of sketchy medical advice? Those questions and more, this week in our conversation with author Idan Ben-Barak about his book "Why Aren't We Dead Yet?: The Survivor’s Guide to the Immune System".