Increased efficiency of parallel calculations of fragment molecular orbitals by using fine-grained parallelization on a HITACHI SR8000 supercomputer

DOI10.1007/3-540-48228-8_62MaRDI QIDQ4535905zbMATH OpenFDO

Authors Yuichi Inadomi, Tatsuya Nakano, Kazuo Kitaura, Umpei Nagashima

Publication date 16 June 2002

Published in Lecture Notes in Computer Science (Search for Journal in Brave)

Full work available at URL http://link.springer.de/link/service/series/0558/bibs/2110/21100569

Mathematics Subject Classification ID

Network design and communication in computer systems (68M10) Performance evaluation, queueing, and scheduling in the context of computer systems (68M20) Computing methodologies and applications (68U99)

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(2)

• Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein
• Fine grain parallelism for discrete variable approaches to wavepacket calculations

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