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Supercomputing Drug Discovery to Combat Heart Disease

Using a unique computational approach to rapidly sample proteins in their natural state of gyrating, bobbing, and weaving, a research team from UC San Diego and Monash University in Australia has identified promising drug leads that may selectively combat heart disease, from arrhythmias to cardiac failure.

Machine Learning and HPC Converge at NERSC

In this video from the Intel HPC Developer Conference, Prabhat from NERSC describes how high performance computing techniques are being used to scale Machine Learning to over 100,000 compute cores. “Using TB-sized datasets from three science applications: astrophysics, plasma physics, and particle physics, we show that our implementation can construct kd-tree of 189 billion particles in 48 seconds on utilizing ∼50,000 cores.”

DOE to Showcase Leadership in HPC at SC16

Researchers and staff from the U.S. Department of Energy’s national laboratories will showcase some of DOE’s best computing and networking innovations and techniques at SC16 in Salt Lake City. “Computational scientists working for various DOE laboratories have been in involved in the conference since its 1988 beginnings, and this year’s event is no different. Experts from 14 national laboratories will be sharing a booth featuring speakers, presentations, demonstrations, discussions and simulations.”

SLAC & Berkeley Researchers Prepare for Exascale

Researchers at the Department of Energy’s SLAC National Accelerator Laboratory are playing key roles in two recently funded computing projects with the goal of developing cutting-edge scientific applications for future exascale supercomputers that can perform at least a billion billion computing operations per second – 50 to 100 times more than the most powerful supercomputers in the world today.

Software Defined Networking to Speed Data for Cori Supercomputer

NERSC is working with Cray to explore new ways to more efficiently move data in and out of Cori, a powerful supercomputer being constructed in California. “We need to take advantage of a network guru’s design for moving data for a specific experiment but have SDN do all of the bookkeeping for which compute nodes need to be connected to what networks,” said Brent Draney, group lead for the Networking, Servers and Security Group at NERSC. “I would rather see our network engineers analyze the data flow and how to meet the need instead of having to manually reconfigure the network for the demands of each job.”

Allinea Tools Helping Science Move to Intel Xeon Phi

“Being ready with full support for Intel Xeon Phi from day one has been a key strategy for Allinea and underpins our approach for supporting customers, such as Los Alamos National Laboratory on the Trinity system, Argonne National Laboratory on Theta and NERSC on Cori, where work is now underway to port code and get applications ready for more complex science on a larger scale.”

NERSC Dungeon Session Speeds Code for Cori Supercomputer

Six application development teams from NERSC gathered at Intel in early August for a marathon “dungeon session” designed to help tweak their codes for the next-generation Intel Xeon Phi Knight’s Landing manycore architecture and NERSC’s new Cori supercomputer. “We try to prepare ahead of time to bring the types of problems that can only be solved with the experts at Intel and Cray present—deep questions about the architecture and how applications use the Xeon Phi processor. It’s all geared toward optimizing the codes to run on the new manycore architecture and on Cori.”

DOE to Invest $16 Million in Supercomputing Materials

Today the U.S. Department of Energy announced that it will invest $16 million over the next four years to accelerate the design of new materials through use of supercomputers. “Our simulations will rely on current petascale and future exascale capabilities at DOE supercomputing centers. To validate the predictions about material behavior, we’ll conduct experiments and use the facilities of the Advanced Photon Source, Spallation Neutron Source and the Nanoscale Science Research Centers.”

NERSC to Host Data Day on August 22

Today NERSC announced plans to host a new, data-centric event called Data Day. The main event will take place on August 22, followed by a half-day hackathon on August 23. The goal: to bring together researchers who use, or are interested in using, NERSC systems for data-intensive work.

Materials Lab at LBNL Releases Battery and Molecule Data to Public

The Materials Project has enabled some of the most exciting research in my group,” said Morgan, who also serves on the Materials Project’s advisory board. “By providing easy access to a huge database, as well as tools to process that data for thermodynamic predictions, the Materials Project has enabled my group to rapidly take on materials design projects that would have been prohibitive just a few years ago.”