title: Parallelization of MRCI based on hole-particle symmetry.
abstract: The parallel implementation of multireference configuration interaction program based on the hole-particle symmetry is described. The platform to implement the parallelization is an Intel-Architectural cluster consisting of 12 nodes, each of which is equipped with two 2.4-G XEON processors, 3-GB memory, and 36-GB disk, and are connected by a Gigabit Ethernet Switch. The dependence of speedup on molecular symmetries and task granularities is discussed. Test calculations show that the scaling with the number of nodes is about 1.9 (for C1 and Cs), 1.65 (for C2v), and 1.55 (for D2h) when the number of nodes is doubled. The largest calculation performed on this cluster involves 5.6 x 10(8) CSFs.
authors.affiliation: Institute of Modern Physics, Northwest University, Xian 710069, People's Republic of China.
authors.forename: Bing
authors.initials: B
authors.lastname: Suo
authors.forename: Gaohong
authors.initials: G
authors.lastname: Zhai
authors.forename: Yubin
authors.initials: Y
authors.lastname: Wang
authors.forename: Zhenyi
authors.initials: Z
authors.lastname: Wen
authors.forename: Xiangqian
authors.initials: X
authors.lastname: Hu
authors.forename: Lemin
authors.initials: L
authors.lastname: Li
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D003205:Computing Methodologies; D008962:Models, Theoretical; D012984:Software