Performance analysis and derived parallelization strategy for a SCF program at the hartree fock level

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Abstract

General performance measurement tools, as provided on a SGI-Power Challenge/R10000 (194 MHz) running IRIX 6.2, which are the shell-commands perfex - a a.out and ssrun - [pcsampl, ideal, usertime] a.out, have been used for profiling a new SCF-program based on the Hartree Fock theory. The main cpu-time-consuming subroutine was detected and a parallel version with PVM 3.3 at a host-node model has been deduced. Speed-up parameters are presented and discussed.

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Höfinger, S., Steinhauser, O., & Zinterhof, P. (1999). Performance analysis and derived parallelization strategy for a SCF program at the hartree fock level. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 1557, pp. 163–172). Springer Verlag. https://doi.org/10.1007/3-540-49164-3_16

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