Efficient Parallel Implementation of a Full Configuration Interaction Algorithm for Circular Polyenes On a Cray Y-Mp-Reference-Cited by-同舟云学术

Efficient Parallel Implementation of a Full Configuration Interaction Algorithm for Circular Polyenes On a Cray Y-Mp

Published:1992-12 Issue:4 Volume:6 Page:351-360
ISSN:0890-2720
Container-title:The International Journal of Supercomputing Applications
language:en
Short-container-title:The International Journal of Supercomputing Applications

Author:

Ansaloni Roberto¹,Evangelisti Stefano²,Paruolo Giuseppe³,Rossi Elda³

Affiliation:

1. CRAY RESEARCH S.R.L. MILAN, ITALY

2. DIPARTIMENTO DI CHIMICA-FISICA E INORGANICA BOLOGNA, ITALY

3. CINECA INTERUNIVERSITY COMPUTING CENTER BOLOGNA, ITALY

Abstract

An efficient implementation on the CRAY Y-MP of a new full configuration interaction algorithm is illus trated on a model problem. This shows how a careful optimization can lead to huge speedups in CPU times and interesting speedups in the overall elapsed times. The implementation takes full advantage of the algo rithm's characteristics, with a full vectorization of the heaviest innermost loops and parallelization of the im mediately outer loops.

Publisher

SAGE Publications

Link

http://journals.sagepub.com/doi/pdf/10.1177/109434209200600404

Reference21 articles.

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4. Multi-root configuration interaction calculations

5. An efficient implementation of the full-CI method using an (n–2)-electron projection space

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