A COARSE-GRAIN PARALLEL IMPLEMENTATION OF THE DIRECT SCF METHOD

被引：29

作者：

LUTHI, HP

MERTZ, JE

FEYEREISEN, MW

ALMLOF, JE

机构：

[1] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

[2] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 02期

关键词：

D O I：

10.1002/jcc.540130207

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A coarse-grain, parallel approach to direct Hartree-Fock calculations is presented and discussed. The suggested scheme allows for a near asymptotic speedup involving a very low parallelization overhead without compromising the vector performance of vector-parallel architectures. A shared-memory MIMD implementation, for which very high speeds of computation have been achieved, is discussed in detail.

引用

页码：160 / 164

页数：5

共 10 条

[1] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS
ALMLOF, J
FAEGRI, K
KORSELL, K
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) : 385 - 399
[2] CLEMENTI E, 1990, MODERN TECHNIQUES CO, pCH1
[3] MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1.
DUPUIS, M
KING, HF
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) : 613 - 625
[4] DUPUIS M, 1987, THEOR CHIM ACTA, V7, P91
[5] FEYEREISEN M, 1990, THESIS U MINNESOTA
[6] FOLSOM D, 1990, MODERN TECHNIQUES CO, pCH27
[7] COMPUTATIONAL CHEMISTRY ON THE FPS-X64 SCIENTIFIC COMPUTERS - EXPERIENCE ON SINGLE-PROCESSOR AND MULTIPROCESSOR SYSTEMS
GUEST, MF
HARRISON, RJ
VANLENTHE, JH
VANCORLER, LCH
[J]. THEORETICA CHIMICA ACTA, 1987, 71 (2-3): : 117 - 148
[8] MP2 ENERGY EVALUATION BY DIRECT METHODS
HEADGORDON, M
POPLE, JA
FRISCH, MJ
[J]. CHEMICAL PHYSICS LETTERS, 1988, 153 (06) : 503 - 506
[9] AVOIDING THE INTEGRAL STORAGE BOTTLENECK IN LCAO CALCULATIONS OF ELECTRON CORRELATION
SAEBO, S
ALMLOF, J
[J]. CHEMICAL PHYSICS LETTERS, 1989, 154 (01) : 83 - 89
[10] 1990, 1990 GIGAFLOP PERFOR, P25

← 1 →