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.
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

DOE/Brookhaven National Laboratory

Related Energy Articles:

Quantum vacuum: Less than zero energy
According to quantum physics, energy can be 'borrowed' -- at least for some time.
New discipline proposed: Macro-energy systems -- the science of the energy transition
In a perspective published in Joule on Aug. 14, a group of researchers led by Stanford University propose a new academic discipline, 'macro-energy systems,' as the science of the energy transition.
How much energy storage costs must fall to reach renewable energy's full potential
The cost of energy storage will be critical in determining how much renewable energy can contribute to the decarbonization of electricity.
Energy from seawater
A new battery made from affordable and durable materials generates energy from places where salt and fresh waters mingle.
Shifts to renewable energy can drive up energy poverty, PSU study finds
Efforts to shift away from fossil fuels and replace oil and coal with renewable energy sources can help reduce carbon emissions but do so at the expense of increased inequality, according to a new Portland State University study
Putting that free energy around you to good use with minuscule energy harvesters
Scientists at Tokyo Tech developed a micro-electromechanical energy harvester that allows for more flexibility in design, which is crucial for future IoT applications.
A new way to transfer energy between cells
Researchers have described a new method for the transmission of electrons between proteins that refutes the evidence from experiments until now.
Renewable energy cooperatives, an opportunity for energy transition
Three researchers from the UPV/EHU's Faculty of Engineering -- Bilbao and the University of Valladolid have explored how renewable energy cooperatives have evolved.
MIT Energy Initiative study reports on the future of nuclear energy
In new MIT report, study authors analyze the reasons for the current global stall of nuclear energy capacity and discuss measures that could be taken to arrest and reverse that trend.
Wave energy converters are not geared towards the increase in energy over the last century
Wave energy converters are designed to generate the maximum energy possible in their location and take a typical year in the location as a reference.
More Energy News and Energy Current Events

Top Science Podcasts

We have hand picked the top science podcasts of 2019.
Now Playing: TED Radio Hour

Why do we revere risk-takers, even when their actions terrify us? Why are some better at taking risks than others? This hour, TED speakers explore the alluring, dangerous, and calculated sides of risk. Guests include professional rock climber Alex Honnold, economist Mariana Mazzucato, psychology researcher Kashfia Rahman, structural engineer and bridge designer Ian Firth, and risk intelligence expert Dylan Evans.
Now Playing: Science for the People

#541 Wayfinding
These days when we want to know where we are or how to get where we want to go, most of us will pull out a smart phone with a built-in GPS and map app. Some of us old timers might still use an old school paper map from time to time. But we didn't always used to lean so heavily on maps and technology, and in some remote places of the world some people still navigate and wayfind their way without the aid of these tools... and in some cases do better without them. This week, host Rachelle Saunders...
Now Playing: Radiolab

Dolly Parton's America: Neon Moss
Today on Radiolab, we're bringing you the fourth episode of Jad's special series, Dolly Parton's America. In this episode, Jad goes back up the mountain to visit Dolly's actual Tennessee mountain home, where she tells stories about her first trips out of the holler. Back on the mountaintop, standing under the rain by the Little Pigeon River, the trip triggers memories of Jad's first visit to his father's childhood home, and opens the gateway to dizzying stories of music and migration. Support Radiolab today at