Performance of Heterogeneous Computing with Graphics Processing Unit and Many Integrated Core for Hartree Potential Calculations on a Numerical Grid

Abstract

We investigated the performance of heterogeneous computing with graphics processing units (GPUs) and many integrated core (MIC) with 20 CPU cores (203CPU). As a practical example toward large scale electronic structure calculations using gridbased methods, we evaluated the Hartree potentials of silver nanoparticles with various sizes (3.1, 3.7, 4.9, 6.1, and 6.9 nm) via a direct integral method supported by the sinc basis set. The so-called work stealing scheduler was used for efficient heterogeneous computing via the balanced dynamic distribution of workloads between all processors on a given architecture without any prior information on their individual performances.