LBNL, PNNL Researchers Make NWChem’s Planewave “Purr” on Intel’s Knights Landing Architectures
A team of researchers at the Lawrence Berkeley National Laboratory (Berkeley Lab), Pacific Northwest National Laboratory (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,” says Bert de Jong, a computational chemist in the Computational Research Division (CRD) at Berkeley Lab.
Developed approximately 20 years ago, the open-source NWChem software was designed to solve challenging chemical and biological problems using large-scale parallel ab initio, or first principle calculations. NWChem is the focus of a four-year ECP application project, “NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era.”