High-performance computing in chemistry: NW chem

被引：15

作者：

Guest, MF ^{[1
]}

Apra, E ^{[1
]}

Bernholdt, DE ^{[1
]}

Fruchtl, HA ^{[1
]}

Harrison, RJ ^{[1
]}

Kendall, RA ^{[1
]}

Kutteh, RA ^{[1
]}

Long, X ^{[1
]}

Nicholas, JB ^{[1
]}

Nichols, JA ^{[1
]}

Taylor, HL ^{[1
]}

Wong, AT ^{[1
]}

Fann, GI ^{[1
]}

Littlefield, RJ ^{[1
]}

Nieplocha, J ^{[1
]}

机构：

[1] PACIFIC NW LAB, ENVIRONM MOL SCI LAB, HIGH PERFORMANCE COMPUTAT CHEM GRP, RICHLAND, WA 99352 USA

来源：

FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF GRID COMPUTING AND ESCIENCE | 1996年 / 12卷 / 04期

关键词：

high-performance computing; computational chemistry; density functional theory; massively parallel processors;

D O I：

10.1016/S0167-739X(97)80002-E

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

The impact of high-performance computing in computational chemistry is considered in the light of increasing demands for both the number and complexity of chemical systems amenable to theoretical treatment. Using self-consistent field Density Functional Theory (DFT) as a prototypical application, we describe the development, implementation and performance of the NWChem computational chemistry package that is targeting both present and future generations of massively parallel processors (MPP). The emphasis throughout this development is on scalability and the distribution, as opposed to the replication, of key data structures. To facilitate such capabilities, we describe a shared non-uniform memory access model which simplifies parallel programming while at the same time providing for portability across both distributed- and shared-memory machines. The impact of these developments is illustrated through a performance analysis of the DFT module of NWChem on a variety of MPP systems.

引用

页码：273 / 289

页数：17

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