Materials science got a boost today when the Department of Energy announced it would invest $16 million over the next four years to accelerate the design of new materials “through use of supercomputers.” The program will focus on software development with an eye towards being able to eventually run on exascale machines.
Two four-year projects – one team led by Oak Ridge National Laboratory (ORNL), the other team led by Lawrence Berkeley National Laboratory (LBNL) – will work to develop software to design fundamentally new functional materials for applications in alternative and renewable energy, electronics, and a wide range of other fields.
The grants are part of DOE’s Computational Materials Sciences (CMS) program begun in 2015 as part of the U.S. Materials Genome Initiative and reflect the increasing capability of high-performance computers to model and simulate the behavior of matter at the atomic and molecular scales.
According to the announcement, DOE reports researchers are expected to make use of the 30-petaflop/s Cori supercomputer now being installed at the National Energy Research Scientific Computing Center (NERSC) at Berkeley Lab, the 27-petaflop/s Titan supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the 10-petaflop/s Mira computer at Argonne Leadership Computing Facility (ALCF). It’s expected the work may be able to also take advantage of the new generation of machines scheduled for deployment between 2016 and 2019 that will take peak performance as high as 200 petaflops.
“ORNL researchers will partner with scientists from national labs and universities to develop software to accurately predict the properties of quantum materials with novel magnetism, optical properties and exotic quantum phases that make them well-suited to energy applications,” said Paul Kent of ORNL, director of the Center for Predictive Simulation of Functional Materials, which includes partners from Argonne, Lawrence Livermore, Oak Ridge and Sandia National Laboratories and North Carolina State University and the University of California–Berkeley. “Our simulations will rely on current petascale and future exascale capabilities at DOE supercomputing centers.
Ultimately the software produced by these projects is expected to evolve to run on exascale machines, capable of 1,000 petaflops and projected for deployment in the mid-2020s. Link to the full release: http://newscenter.lbl.gov/2016/08/16/energy-department-invest-16-million-computer-design-materials/