Yuri Alexeev, Iowa State University and Scalable Computing Laboratory
Mark S. Gordon, Iowa State University and Scalable Computing Laboratory
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) pair-wise dynamic load balancing and an efficient static load balancer were developed to achieve a good workload, (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.
Citation:
Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall, "Performance and Implementation of Distributed Data CPHF and SCF Algorithms," cluster, pp.135, Fourth IEEE International Conference on Cluster Computing (CLUSTER'02), 2002