On ERI sorting for SIMD execution of large-scale Hartree-Fock SCF

Given the resurgent attractiveness of single-instruction-multiple-data (SIMD) processing, it is important for high-performance computing applications to be SIMD-capable. The Hartree-Fock SCF (HF-SCF) application, in it's canonical form, cannot fully exploit SIMD processing. Prior attempts to implement Electron Repulsion Integral (ERI) sorting functionality to essentially "SIMD-ify" the HF-SCF application have met frustration because of the low throughput of the sorting functionality. With greater awareness of computer architecture, we discuss how the sorting functionality may be practically implemented to provide highperformance. Overall system performance analysis, including memory locality analysis, is also conducted, and further emphasises that a system with ERI sorting is capable of very high throughput. We discuss two alternative implementation options, with one immediately accessible software-based option discussed in detail. The impact of workload characteristics...

• Type: Journal
• Year: 2008
• Where: CPHYSICS
• Authors: Tirath Ramdas, Gregory K. Egan, David Abramson, Kim Baldridge
• Keywords: CPHYSICS 2008, Electron Repulsion Integrals, Hartree-Fock SCF, Sorting