A team of researchers at Berkeley Lab, PNNL, and Intel are working hard to make sure that computational chemists are prepared to compute efficiently on next-generation exascale machines. Recently, they achieved a milestone, successfully adding thread-level parallelism on top of MPI-level parallelism in the planewave density functional theory method within the popular software suite NWChem. “Planewave codes are useful for solution chemistry and materials science; they allow us to look at the structure, coordination, reactions and thermodynamics of complex dynamical chemical processes in solutions and on surfaces.”
Researchers at SDSC have developed a new seismic software package with Intel Corporation that has enabled the fastest seismic simulation to-date. SDSC’s ground-breaking performance of 10.4 Petaflops on earthquake simulations used 612,000 Intel Xeon Phi processor cores of the new Cori Phase II supercomputer at NERSC.
Following a call for proposals issued last October, NERSC has selected six science application teams to participate in the NERSC Exascale Science Applications Program for Data (NESAP for Data) program. “We’re very excited to welcome these new data-intensive science application teams to NESAP,” said Rollin Thomas, a big data architect in NERSC’s Data Analytics and Services group who is coordinating NESAP for Data. “NESAP’s tools and expertise should help accelerate the transition of these data science codes to KNL. But I’m also looking forward to uncovering and understanding the new performance and scalability challenges that are sure to arise along the way.”
The new TOP500 list is out, and Rad is Free HPC is here podcasting the scoop in their own special way. With two new systems in the TOP10, there are many different perspectives to share. “The Cori supercomputer, a Cray XC40 system installed at Berkeley Lab’s National Energy Research Scientific Computing Center (NERSC), slipped into the number 5 slot with a Linpack rating of 14.0 petaflops. Right behind it at number 6 is the new Oakforest-PACS supercomputer, a Fujitsu PRIMERGY CX1640 M1 cluster, which recorded a Linpack mark of 13.6 petaflops.”
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.
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.”
“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.”
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.”
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.”
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.