Computational chemistry on Fujitsu vector-parallel processors:: Development and performance of applications software

被引：6
|
作者：
Rendell, AP
Bliznyuk, A
Huber, T
Nobes, RH
Akhmatskaya, EV
Früchtl, HA
Kung, PWC
Milman, V
Lung, H
机构：
[1] Australian Natl Univ, Supercomp Facil, Canberra, ACT 0200, Australia
[2] Fujitsu European Ctr Informat Technol, Uxbridge UB11 1AB, Middx, England
[3] Mol Simulat, San Diego, CA 92121 USA
[4] Mol Simulat, Cambridge CB5 8RE, England
[5] Fujitsu Amer, San Jose, CA 95134 USA
来源：
PARALLEL COMPUTING | 2000年 / 26卷 / 7-8期
关键词：
Fujitsu supercomputers; molecular dynamics; semiempirical quantum chemistry; ab initio quantum chemistry; parallelisation; performance;
D O I：
10.1016/S0167-8191(00)00017-X
中图分类号：
TP301 [理论、方法];
学科分类号：
081202 ;
摘要：
In this and a preceding paper, we provide an introduction to the Fujitsu VPP range of vector-parallel supercomputers and to some of the computational chemistry software available for the VPP. Here, we consider the implementation and performance of seven popular chemistry application packages. The codes discussed range from classical molecular dynamics to semiempirical and ab initio quantum chemistry. All have evolved from sequential codes, and have typically been parallelised using a replicated data approach. As such they are well suited to the large-memory/fast-processor architecture of the VPP. For one code, CASTEP, a distributed-memory data-driven parallelisation scheme is presented. (C) 2000 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码：887 / 911
页数：25
相关论文
共 50 条
12345