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Array Job Type Hartree-Fock Calculation for Improving SIMD Operation Efficiency
| Content Provider | Semantic Scholar |
|---|---|
| Author | Honda, Hiroaki Inadomi, Yuich Maki, Jun |
| Copyright Year | 2014 |
| Abstract | Conventional Restricted Hartree-Fock (RHF) programs are often used in quantum chemistry studies and many efficient algorithms have been proposed and implemented. However, these algorithms have quite low SIMD operation level parallelism for the two-electron Fock-matrix (G-matrix) calculation which is the bottleneck of RHF program. We propose a array job type RHF calculation which calculates multiple-inputs of different molecular geometries in parallel, and those calculations are applied for SIMD parallel operations. We evaluated maximum performance for our method with test inputs whose molecular geometries are same by three types of desktop computers with 2-way SIMD Xeon X5650, 2 and 4-way SIMD E5-2650, and 8-way SIMD Phi processors. For parallel G-matrix computations, we achieved 1.82, 1.97 and 5.84 times speed-ups for Intel Xeon X5650, E5-2650, and Phi processor computers, respectively. It is expected that multiple-inputs parallel calculation with almost same molecular geometries, will improve the SIMD operation efficiency for practical calculations. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://ipsj.ixsq.nii.ac.jp/ej/index.php?action=pages_view_main&active_action=repository_action_common_download&attribute_id=1&block_id=8&file_no=1&item_id=107508&item_no=1&page_id=13 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
