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    • 2016-10-05 08:05:34
    • Article ID: 662185

    Brookhaven Lab to Play Major Role in Two DOE Exascale Computing Application Projects

    Scientists will help develop modeling and simulation applications for nuclear and high-energy physics and chemistry research

    • Credit: Brookhaven National Laboratory

      Scientists used x-rays at Brookhaven Lab's National Synchrotron National Light Source to determine the structure of the proton-regulated calcium channel (ribbons) that is shown above embedded in a lipid bilayer (spheres). This system will be the focus of one of the science challenges of the NWChemEx exascale computing project. The members of the project team will use the computational chemistry code they are developing—called NWChemEx—to help them understand what mechanisms underlie proton transfer and how to control calcium leakage for improved stress resistance in plants.

    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

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    Peering into the Mist: How Water Vapor Changes Metal at the Atomic Level

    New insights into molecular-level processes could help prevent corrosion and improve catalytic conversion.

    Neutron science publications reach new highs at ORNL's flagship facilities

    The High Flux Isotope Reactor and the Spallation Neutron Source at the Department of Energy's Oak Ridge National Laboratory have reached new levels of increased science productivity. In 2018, a record high of more than 500 scientific instrument publications were produced between HFIR and SNS--based on neutron beamline experiments conducted by more than 1,200 US and international researchers who used the world-leading facilities.

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    Found: A precise method for determining how waves and particles affect fusion reactions

    Like surfers catching ocean waves, particles within plasma can ride waves oscillating through the plasma during fusion energy experiments. Now a team of physicists led by PPPL has devised a faster method to determine how much this interaction contributes to efficiency loss in tokamaks.

    Discovery adapts natural membrane to make hydrogen fuel from water

    In a recent study from the U.S. Department of Energy's (DOE) Argonne National Laboratory, scientists have combined two membrane-bound protein complexes to perform a complete conversion of water molecules to hydrogen and oxygen.

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    Nanocrystals Get Better When They Double Up With MOFs

    Researchers from Lawrence Berkeley National Laboratory (Berkeley Lab) have designed a dual-purpose material out of a self-assembling MOF (metal-organic framework)-nanocrystal hybrid that could one day be used to store carbon dioxide gas molecules for the manufacture of new chemicals and fuels.

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    Top 10 Discoveries of 2018

    Every year, the U.S. Department of Energy's (DOE) Brookhaven National Laboratory compiles a list of the biggest advances made by the Lab's staff scientists, engineers, and visiting researchers. From uncovering mysteries of the universe to building better batteries, here, in no particular order, are our picks for the top 10 discoveries of 2018.

    U.S. Department of Energy Announces $33 Million for Small Business Research and Development Grants

    The U.S. Department of Energy announced it will award 189 grants totaling $33 million to 149 small businesses in 32 states.

    DOE to Provide $16 Million for New Research into Atmospheric and Terrestrial Processes

    The U.S. Department of Energy (DOE) announced a plan to provide $16 million for new observational research aimed at improving the accuracy of today's climate and earth system models.

    Machine learning award powers Argonne leadership in engine design

    When attempting to design engines to be more fuel-efficient and emissions-free, automotive manufacturers have to take into account all the complexity inherent in the combustion process.

    ORNL partners with industry to address multiple nuclear technology challenges

    The Department of Energy's Oak Ridge National Laboratory is collaborating with industry on six new projects focused on advancing commercial nuclear energy technologies that offer potential improvements to current nuclear reactors and move new reactor designs closer to deployment.

    Lithium earns honors for three physicists working to bring the energy that powers the sun to Earth

    Feature describes research of three PPPL physicists who have won the laboratory's 2018 outstanding research awards

    DOE approves technical plan and cost estimate to upgrade Argonne facility; Project will create X-rays that illuminate the atomic scale, in 3D

    The U.S. Department of Energy has approved the technical scope, cost estimate and plan of work for an upgrade of the Advanced Photon Source, a major storage-ring X-ray source at Argonne.

    Costas Soukoulis elected to National Academy of Inventors

    Costas Soukoulis, Ames Laboratory senior scientist and Iowa State University Frances M. Craig Endowed Chair and Distinguished Professor, has been named as a 2018 National Academy of Inventors (NAI) Fellow.

    Biophysicist F. William Studier Elected Fellow of the National Academy of Inventors

    F. William Studier, a Senior Biophysicist Emeritus at the U.S. Department of Energy's Brookhaven National Laboratory and Adjunct Professor of Biochemistry at Stony Brook University, has been elected as a Fellow of the National Academy of Inventors (NAI). He is among 148 renowned academic inventors being recognized by NAI for 2018.

    Blast to the future

    A grant from DOE's Technology Commercialization Fund will help researchers at Argonne and industry partners seek improvements to U.S. manufacturing by making discovery and design of new materials more efficient.

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    Peering into the Mist: How Water Vapor Changes Metal at the Atomic Level

    New insights into molecular-level processes could help prevent corrosion and improve catalytic conversion.

    Microbial Types May Prove Key to Gas Releases from Thawing Permafrost

    Scientists discover key types of microbes that degrade organic matter and release carbon dioxide and methane into the atmosphere.

    New Method Knocks Out Yeast Genes with Single-Point Precision

    Researchers can precisely study how different genes affect key properties in a yeast used industrially to produce fuel and chemicals.

    How Plants Regulate Sugar Deposition in Cell Walls

    Identified genes involved in plant cell wall polysaccharide production and restructuring could aid in engineering bioenergy crops.

    Scientists Identify Gene Cluster in Budding Yeasts with Major Implications for Renewable Energy

    How yeast partition carbon into a metabolite may offer insights into boosting production for biofuels.

    More Designer Peptides, More Possibilities

    A combined experimental and modeling approach contributes to understanding small proteins with potential use in industrial, therapeutic applications.

    Deep Learning for Electron Microscopy

    Artificial intelligence on Summit to discover atomic-scale structures.

    Clarifying Rates of Methylmercury Production

    New model provides more accurate estimates of how fast microbes produce a mercury-based neurotoxin.

    Drought Stress Changes Microbes Living at Sorghum's Roots

    Scientists explore how drought-tolerant plants communicate to nearby microorganisms, suggesting ways to engineer more resilient bioenergy crops.

    How to Best Predict Chemical Reactions of Contaminants in Water

    Scientists determine the accuracy of computational methods used to study the sulfate radical approach to purifying water.


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