Scheduled System Maintenance on May 29th, 2015:
IEEE Xplore will be upgraded between 11:00 AM and 10:00 PM EDT. During this time there may be intermittent impact on performance. We apologize for any inconvenience.
By Topic

Performance and implementation of distributed data CPHF and SCF algorithms

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $13
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

5 Author(s)
Alexeev, Y. ; Ames Lab., Iowa State Univ., Ames, IA, USA ; Schmidt, M.W. ; Windus, T.L. ; Gordon, M.S.
more authors

This paper describes a novel distributed data parallel self consistent field (SCF) algorithm and the distributed data coupled perturbed Hartree-Fock (CPHF) step of an analytic Hessian algorithm. The distinguishing features of these algorithms are: (a) columns of density and Fock matrices are distributed among processors, (b) pairwise dynamic load balancing and an efficient static load balancer were developed to achieve a good workload, and (c) network communication time is minimized via careful analysis of data flow in the SCF and CPHF algorithms. By using a shared memory model, novel work load balancers, and improved analytic Hessian steps, we have developed codes that achieve superb performance. The performance of the CPHF code is demonstrated on a large biological system.

Published in:

Cluster Computing, 2002. Proceedings. 2002 IEEE International Conference on

Date of Conference: