Ab initio quantum chemistry on PC-based parallel supercomputers

被引：10

作者：

Baker, J ^{[1
]}

Shirel, M

机构：

[1] Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA

[2] Parallel Quantum Solut, Fayetteville, AR 72703 USA

来源：

PARALLEL COMPUTING | 2000年 / 26卷 / 7-8期

基金：

美国国家科学基金会;

关键词：

quantum chemistry; ab initio program; PC-clusters; parallel virtual machine; Linux;

D O I：

10.1016/S0167-8191(00)00024-7

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

The advent of mass-market personal computers (PC) and the associated price reduction in virtually all computer components has brought the cost of parallel, multi-processor computers down to highly affordable levels. Four-, eight-, and even 12-processor machines, constructed from basic, readily available PC components, can be obtained today for the same price as a good-quality single-processor workstation of a few years ago. Together with now well-established parallel tools (such as the message-passing interface (MPI) or parallel virtual machine (PVM) software), state-of-the-art, fully functioning, parallel machines using the Linux operating system and the latest PC microprocessors can deliver unprecedented price/performance ratios. This article reports on the capabilities and performance of a new, fully parallel ab initio program running on commercially available four- and eight-processor PC-based supercomputers. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：1011 / 1024

页数：14

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