Acceleration of the GAMESS-UK electronic structure package on graphical processing units

Simple item page
dc.contributor.authorWilkinson, Karl A
dc.contributor.authorSherwood, Paul
dc.contributor.authorGuest, Martyn F
dc.contributor.authorNaidoo, Kevin J
dc.date.accessioned2016-08-22T13:04:45Z
dc.date.available2016-08-22T13:04:45Z
dc.date.issued2011
dc.date.updated2016-08-22T13:03:11Z
dc.description.abstractThe 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.en_ZA
dc.identifierhttp://dx.doi.org/http://onlinelibrary.wiley.com/doi/10.1002/jcc.21815/abstract
dc.identifier.apacitationWilkinson, K. A., Sherwood, P., Guest, M. F., & Naidoo, K. J. (2011). Acceleration of the GAMESS-UK electronic structure package on graphical processing units. <i>Journal of Computational Chemistry</i>, http://hdl.handle.net/11427/21440en_ZA
dc.identifier.chicagocitationWilkinson, Karl A, Paul Sherwood, Martyn F Guest, and Kevin J Naidoo "Acceleration of the GAMESS-UK electronic structure package on graphical processing units." <i>Journal of Computational Chemistry</i> (2011) http://hdl.handle.net/11427/21440en_ZA
dc.identifier.citationWilkinson, K. A., Sherwood, P., Guest, M. F., & Naidoo, K. J. (2011). Acceleration of the GAMESS‐UK electronic structure package on graphical processing units. Journal of computational chemistry, 32(10), 2313-2318.en_ZA
dc.identifier.issn0192-8651en_ZA
dc.identifier.ris TY - Journal Article AU - Wilkinson, Karl A AU - Sherwood, Paul AU - Guest, Martyn F AU - Naidoo, Kevin J AB - 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. DA - 2011 DB - OpenUCT DP - University of Cape Town J1 - Journal of Computational Chemistry LK - https://open.uct.ac.za PB - University of Cape Town PY - 2011 SM - 0192-8651 T1 - Acceleration of the GAMESS-UK electronic structure package on graphical processing units TI - Acceleration of the GAMESS-UK electronic structure package on graphical processing units UR - http://hdl.handle.net/11427/21440 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/21440
dc.identifier.urihttp://onlinelibrary.wiley.com/doi/10.1002/jcc.21815/full
dc.identifier.vancouvercitationWilkinson KA, Sherwood P, Guest MF, Naidoo KJ. Acceleration of the GAMESS-UK electronic structure package on graphical processing units. Journal of Computational Chemistry. 2011; http://hdl.handle.net/11427/21440.en_ZA
dc.languageengen_ZA
dc.publisherWileyen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.sourceJournal of Computational Chemistryen_ZA
dc.source.urihttp://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
dc.subject.othergraphical processing units
dc.subject.othertwo-electron repulsion integrals
dc.subject.otherfortran scientific computing
dc.titleAcceleration of the GAMESS-UK electronic structure package on graphical processing unitsen_ZA
dc.typeJournal Articleen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceArticleen_ZA
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Wilkinson_Acceleration_GAMESS_2011.pdf
Size:
457.71 KB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.72 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles