Berkeley Lab Researchers Make NWChem's Planewave "Purr" on Intel's Knight Landing Architectures
Wednesday, March 22, 2017 - 01:32
in Mathematics & Economics
Berkeley Lab researchers have successfully added thread-level parallelism on top of MPI-level parallelism in the planewave density functional theory method within the popular software suite NWChem. An important step to ensuring that computational chemists are prepared to compute efficiently on next-generation exascale machines.