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Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid
Authors:Sunghwan Choi  Oh‐Kyoung Kwon  Jaewook Kim  Woo Youn Kim
Affiliation:1. Department of Chemistry, KAIST, 291 Daehak‐Ro, Yuseong‐Gu, Daejeon, Republic of Korea;2. Supercomputing Service Center, Korea Institute of Science and Technology Information, Yuseong‐Gu, Daejeon, Republic of Korea;3. School of Computing, KAIST, 291 Daehak‐Ro, Yuseong‐Gu, Daejeon, Republic of Korea
Abstract:We investigated the performance of heterogeneous computing with graphics processing units (GPUs) and many integrated core (MIC) with 20 CPU cores (20×CPU). As a practical example toward large scale electronic structure calculations using grid‐based 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. 20×CPU + 1GPU was up to ~1.5 and ~3.1 times faster than 1GPU and 20×CPU, respectively. 20×CPU + 2GPU was ~4.3 times faster than 20×CPU. The performance enhancement by CPU + MIC was considerably lower than expected because of the large initialization overhead of MIC, although its theoretical performance is similar with that of CPU + GPU. © 2016 Wiley Periodicals, Inc.
Keywords:density functional theory  Hartree potential  heterogeneous computing  graphics processing unit  many integrated core
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