Multi-Level Parallelization of the Fragment Molecular Orbital Method in GAMESS

Autor:	Spencer R. Pruitt, Vladimir Mironov, Yuri Alexeev, Alexander Gaenko, Dmitri G. Fedorov, Hiroaki Umeda, Mark S. Gordon
Rok vydání:	2021
Předmět:	Hessian matrix symbols.namesake Data interface ComputerSystemsOrganization_COMPUTERSYSTEMIMPLEMENTATION Computer science symbols GAMESS Parallel computing Load balancing (computing) Fragment molecular orbital Blue gene
Zdroj:	Recent Advances of the Fragment Molecular Orbital Method ISBN: 9789811592348
DOI:	10.1007/978-981-15-9235-5_30
Popis:	The parallelization of the fragment molecular orbital (FMO) method implemented in GAMESS is reviewed for Cray/Intel, IBM Blue Gene, and Fujitsu supercomputers. Various strategies for load balancing are compared. A basic OpenMP implementation of FMO is described and its parallel efficiency is reported. The two-level generalized distributed data interface is extended to an arbitrary number of levels and applied using three levels to an FMO Hessian calculation at the level of second-order Moller–Plesset (MP2) theory.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::42fc8d035fdecbd728d523e37137355e https://doi.org/10.1007/978-981-15-9235-5_30 Zobrazit plný text záznamu