Large scale FMO-MP2 calculations on a massively parallel-vector computer

被引：100

作者：

Mochizuki, Yuji ^{[1
,2
,3
]}

Yamashita, Katsumi ^{[4
]}

Murase, Tadashi ^{[4
]}

Nakano, Tatsuya ^{[2
,3
,5
]}

Fukuzawa, Kaori ^{[6
]}

Takematsu, Kazutomo ^{[7
]}

Watanabe, Hirofumi ^{[2
,8
]}

Tanaka, Shigenori ^{[2
,7
,8
]}

机构：

[1] Rikkyo Univ, Fac Sci, Dept Chem, Toshima Ku, Tokyo 1718501, Japan

[2] Japan Sci & Technol Agcy, CREST Project, Kawaguchi, Saitama 3320012, Japan

[3] Univ Tokyo, Inst Ind Sci, Meguro Ku, Tokyo 1538505, Japan

[4] NEC Soft Ltd, Valway Technol Ctr, Koto Ku, Tokyo 1368627, Japan

[5] Natl Inst Hlth Sci, Div Med Safety Sci, Setagaya Ku, Tokyo 1588501, Japan

[6] Mizuho Informat & Res Inst Inc, Chiyoda Ku, Tokyo 1018442, Japan

[7] Kobe Univ, Fac Human Dev, Dept Human Environm Sci, Nada Ku, Kobe, Hyogo 6578501, Japan

[8] Kobe Univ, Grad Sch Human Dev & Environm, Nada Ku, Kobe, Hyogo 6578501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 4-6期

基金：

日本科学技术振兴机构;

关键词：

D O I：

10.1016/j.cplett.2008.03.090

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The fragment molecular orbital (FMO) calculations have been successfully applied to a variety of realistic biochemical problems, by using our original ABINIT-MP program. In these applications, the inclusion of electron correlation through the second-order Moller-Plesset perturbation (MP2) was demonstrated to be essential to obtain qualitatively correct descriptions. Recently, the FMO calculations in ABINIT-MP were tuned for a massively parallel-vector processing. A series of FMO-MP2/6-31G calculations were performed on the Earth Simulator by which up to 4096 vector processors are available. The largest FMO-MP2 computation was carried out for an influenza hemagglutinin antigen-antibody system consisting of 921 residues, which was completed within one hour with 4096 processors. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：396 / 403

页数：8

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