Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

TitleLarge-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method
Publication TypeJournal Article
Year of Publication2012
AuthorsFletcher GD, Fedorov DG, Pruitt SR, Windus TL, Gordon MS
Journal TitleJournal of Chemical Theory and Computation
Volume8
Pages75-79
Date Published01
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000298908500008
Keywordsaccurate, basis, binding, computational method, distributed data interface, hartree-fock calculations, quantum-mechanical calculations, sets, simulations, systems, water clusters
Abstract

Benchmark timings are presented for the fragment molecular orbital method on a Blue Gene/P computer. Algorithmic modifications that lead to enhanced performance on the Blue Gene/P architecture include strategies for the storage of fragment density matrices by process subgroups in the global address space. The computation of the atomic forces for a system with more than 3000 atoms and 44 000 basis functions, using second order perturbation theory and an augmented and polarized double-zeta basis set, takes similar to 7 min on 131 072 cores.

URL<Go to ISI>://WOS:000298908500008
DOI10.1021/ct200548v
Alternate JournalJ. Chem. Theory Comput.