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Performance and implementation of distributed data CPHF and SCF algorithms

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

2002