The open archive for STFC research publications

Full Record Details

Persistent URL http://purl.org/net/epubs/work/56285
Record Status Checked
Record Id 56285
Title Acceleration of the GAMESS-UK Electronic Structure Package on Graphical Processing Units
Abstract The approach used to calculate the two-electron integral by many electronic structure packages including generalized atomic and molecular electronic structure system-UK has been designed for CPU-based compute units. We redesigned the two-electron compute algorithm for acceleration on a graphical processing unit (GPU). We report the acceleration strategy and illustrate it on the (ss|ss) type integrals. This strategy is general for Fortran-based codes and uses the Accelerator compiler from Portland Group International and GPU-based accelerators from Nvidia. The evaluation of (ss|ss) type integrals within calculations using Hartree Fock ab initio methods and density functional theory are accelerated by single and quad GPU hardware systems by factors of 43 and 153, respectively. The overall speedup for a single self consistent field cycle is at least a factor of eight times faster on a single GPU compared with that of a single CPU
Organisation CSE , CSE-CCG , STFC
Keywords Chemistry , quantum chemistry , GPGPU
Funding Information
Related Research Object(s):
Licence Information:
Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article J Comp Chem 32, no. 10 (2011): 2313-2318. doi:10.1002/jcc.21815 2011