Parallel Fock matrix construction program for molecular orbital calculation--specific computer with a hierarchical network.
A parallel Fock matrix construction program for a hierarchical network has been developed on the molecular orbital calculation-specific EHPC system. To obtain high parallelization efficiency on the hierarchical network system, a multilevel dynamic load-balancing scheme was adopted, which provides equal load balance and localization of communications on a tree-structured hierarchical network. The parallelized Fock matrix construction routine was implemented into a GAMESS program on the EHPC system, which has a tree-structured hierarchical network. Benchmark results on a 63-processor system showed high parallelization efficiency even on the tree-structured hierarchical network.
Umeda
Hiroaki
H
Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba, Ibaraki, Japan. h-umeda@aist.go.jp
Inadomi
Yuichi
Y
Honda
Hiroaki
H
Nagashima
Umpei
U