Multicore Parallelization of Kohn-Sham Theory

摘要

A multicore parallelization of Kohn-Sham theory is described, using standard commodity multisocket and multisocket/multicore shared-memory processors. Near-linear scaling of the parallel parts of the code was observed up to the maximum of sixteen cores that were available for benchmarking, and an order of magnitude reduction in run time was achieved running using sixteen threads on a quad-socket quad-core Xeon system. The speed-ups achieved using multisocket/multicore processors were competitive with those achieved using numerical accelerator cards