Berkeley Lab Tunes NWChem for Intel Xeon Phi Processor

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."

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