title: Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method.
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-ζ basis set, takes ∼7 min on 131 072 cores.
authors.affiliation: Argonne Leadership Computing Facility, Argonne, Illinois 60439, United States.
authors.forename: Graham D
authors.initials: GD
authors.lastname: Fletcher
authors.affiliation: National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan.
authors.forename: Dmitri G
authors.initials: DG
authors.lastname: Fedorov
authors.affiliation: Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.
authors.forename: Spencer R
authors.initials: SR
authors.lastname: Pruitt
authors.affiliation: Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.
authors.forename: Theresa L
authors.initials: TL
authors.lastname: Windus
authors.affiliation: Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon