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Berkeley Lab to Lead 5 Exascale Projects, Support 6 Others

Applied math, computer science strengths support wide range of science and energy projects

September 7, 2016

Contact: Jon Bashor, jbashor@lbl.gov, 510-486-5849

Photo of David Trebotich and Carl Steefel

Carl Steefel (right), leader of the exascale subsurface modeling project, and project deputy David Trebotich pose with Cori, NERSC's newest supercomputer. Photo by Marilyn Chung.

Scientists at the Department of Energy’s (DOE) Lawrence Berkeley National Laboratory (Berkeley Lab) will lead or play key roles in developing 11 critical research applications for next-generation supercomputers as part of DOE’s Exascale Computing Project (ECP).

The ECP announced Sept. 7 that it had selected 15 application development proposals for full funding—of which Berkeley Lab will lead two and support four others. Of the seven proposals selected for seed funding, Berkeley Lab will lead three and support two more.

Exascale refers to high-performance computing systems capable of at least a billion-billion calculations per second, or 50 to 100 times faster than the nation’s most powerful supercomputers in use today. The selected projects target advanced modeling and simulation solutions to specific challenges supporting key DOE missions in science, clean energy and national security.  Since designing an exascale computer will require a significant change from current supercomputer architectures, scientific applications that run on today’s systems will also need to be reconfigured to take advantage of exascale systems.

The ECP’s multi-year mission is to maximize the benefits of high performance computing (HPC) for U.S. economic competitiveness, national security and scientific discovery. In addition to applications, the DOE project addresses hardware, software, platforms and workforce development needs critical to the effective development and deployment of future exascale systems. The ECP is sponsored by the DOE Office of Science and the National Nuclear Security Administration.

Berkeley Lab has provided high performance computing resources to scientists since the 1960s and is home to DOE’s National Energy Research Scientific Computing Center (NERSC), a user facility funded by DOE’s Office of Science and supporting 6,000 researchers at national labs and universities, as well as in industry. The Lab’s Computational Research Division also has extensive experience in developing scientific applications and mathematical tools for advancing research using supercomputers.

“These awards reflect our extensive experience and expertise in computational science across a wide range of disciplines, including accelerator design, subsurface flows, cosmology, combustion and chemistry,” said Kathy Yelick, Associate Laboratory Director for Computing Sciences. “Our applied mathematics and computer science expertise will be needed to develop applications tailored to exascale systems, and has also opened up a new set of high-end simulation and data analytics applications in bioinformatics, seismology, carbon capture and urban systems modeling.”

Berkeley Lab is already paving the way for critical science applications to be ready for exascale computing. In 2104 NERSC launched the NERSC Exascale Science Applications Program (NESAP), a collaborative effort in which NERSC works closely with code teams and library and tools developers to prepare for the NERSC’s newest supercomputer, Cori, based on Intel’s newest Xeon Phi processor with 68 cores per processor. Additionally, applied mathematicians have developed Adaptive Mesh Refinement (AMR) libraries that are being used in many exascale applications.

Fully Funded Projects

Berkeley Lab scientists will lead two fully funded ECP projects:

“An Exascale Subsurface Simulator of Coupled Flow, Transport, Reactions and Mechanics” will be led by Carl Steefel of the Earth and Environmental Sciences Area, with David Trebotich of the Computational Research Division serving as deputy. The project will support application code development for a sound understanding of and predictive capability for the interacting hydrological, chemical, thermal, and mechanical processes in subsurface formations for improved energy extraction and safely storing CO2 and other wastes. Lawrence Livermore National Laboratory and the National Energy Technology Laboratory will participate in the project. Chombo-Crunch, the underlying application code, is one of the codes targeted by the NESAP program and incorporates AMR.

This simulation of a fluid flowing through subsurface rocks can help scientists understand in exquisitely fine detail the physical and chemical processes involved in underground energy extraction, carbon dioxide storage, and other critical energy applications. (Courtesy: David Trebotich, Berkeley Lab)


“The two awards in the geosciences area will deliver breakthrough HPC modeling and simulation solutions that tackle critical challenges in safely utilizing subsurface energy resources as well as predicting regional-scale earthquake hazards,” said Energy Geosciences Division Director Jens Birkholzer.

Jean Luc Vay

Jean-Luc Vay

“Exascale Modeling of Advanced Particle Accelerators” will be led by Jean-Luc Vay of the Accelerator Technology and Applied Physics Division. Particle accelerators are a vital part of the DOE-supported infrastructure of discovery science and university research. Accelerators also have private-sector applications and a broad range of benefits to industry, security, energy, the environment and medicine. This project supports the practical economic design of smaller, less-expensive plasma-based accelerators. Turning this from a promising technology into a mainstream scientific tool depends critically on high-performance, high-fidelity modeling of complex processes that develop over a wide range of space and time scales. Lawrence Livermore National Laboratory and the SLAC National Accelerator Laboratory will participate in the project. Vay also leads the NESAP project on Advanced Modeling of Particle Accelerators. This project also incorporates AMR.

“This accelerator modeling project embodies the new paradigm of combining experimental and computational methods to advance a critical technology,” said James Symons, Associate Laboratory Director for Physical Sciences. “Realizing the potential of plasma-driven accelerators will impact fields ranging from healthcare to manufacturing to basic research.”

Laser wakefield particle accelerators offer the prospect of less costly and much smaller accelerators. Using the waves created by a laser shot through plasma they "surf" particles to higher speeds(or energies). This simulation shows how a single electron rides a wave, helping researchers build and refine these new machines. (Courtesy: Jean-Luc Vay, Berkeley Lab)


Berkeley Lab is also participating in these four-year projects:

“Computing the Sky at Extreme Scales,” led by Argonne National Laboratory will support cosmological research in the Standard Model of Particle Physics, including dark matter, dark energy and inflation of the universe. This is another project incorporating AMR, and both the HACC (Hardware/Hybrid Accelerated Cosmology Code) and Nyx codes are part of NESAP projects.

“NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era,” led by Pacific Northwest National Laboratory, will advance the NWChem computational chemistry application, which is used in areas ranging from designing catalysts for biofuels to developing stress-resistant crops. NWChem is one of the applications targeted by NESAP.

“Transforming Combustion Science and Technology with Exascale Simulations,” led by Sandia National Laboratories, will use computer simulations to design high-efficiency, low-emission combustion engines and gas turbines to reduce emissions and improve fuel efficiency. This project also incorporates AMR.

“Data Analytics at the Exascale for Free Electron Lasers,” led by the SLAC National Accelerator Laboratory, will support research in protein structures and dynamics and 3D molecular structure design of engineering functional properties. This project will work closely with Berkeley Lab’s Center for Advanced Mathematics for Energy Research Applications (CAMERA) and ESnet, DOE's high-speed network. The project will build on a prior demonstration project between NERSC, ESnet and SLAC.

Seed-Funded Projects

Of the seven seed projects slated to receive start-up funding over three years, Berkeley Lab will lead three:

“Exascale Solutions for Microbiome Analysis” will be led by Associate Lab Director Yelick, with support from Los Alamos National Laboratory and DOE’s Joint Genome Institute. The project will use machine learning algorithms and a high performance metagenome assembler based on the Meraculous application to study microbial diversity with the goal of developing new products and identifying new life forms. Meraculous is a NESAP application.

“Exascale Models of Stellar Explosions: Quintessential Multi-Physics Simulation” will be led by Dan Kasen of the Nuclear Science Division with support from Argonne and Oak Ridge national laboratories, Stony Brook University and the University of Chicago. The project aims to explore the origin of chemical elements (which result from exploding stars, as well as other phenomena).

“High Performance, Multidisciplinary Simulations for Regional Scale Seismic Hazard and Risk Assessments” will be led by David McCallen of Earth and Environmental Sciences with participation from Lawrence Livermore National Laboratory, the University of California at Davis and UC Berkeley. This project also incorporates AMR.

Berkeley Lab is also contributing to two other seed projects:

“Multiscale Coupled Urban Systems,” led by Argonne National Lab, will retrofit and improve urban districts with new technologies, knowledge, and tools.

“Performance Prediction of Multiphase Energy Conversion Devices with Discrete Element, Particle-in-Cell, and Two-Fluid Models,” led by the National Energy Technology Laboratory, will investigate the design of specialized facilities to capture and store CO2. This project also incorporates AMR.

About Computing Sciences at Berkeley Lab

High performance computing plays a critical role in scientific discovery. Researchers increasingly rely on advances in computer science, mathematics, computational science, data science, and large-scale computing and networking to increase our understanding of ourselves, our planet, and our universe. Berkeley Lab’s Computing Sciences Area researches, develops, and deploys new foundations, tools, and technologies to meet these needs and to advance research across a broad range of scientific disciplines.