Performance Analysis, PVM and MPI Implementation of a DSCF Hartree Fock Program

Abstract

A new Direct SCF-Hartree Fock program (DSCF) has been improved by the method of DIIS. (17), (18) General performance measurement tools, as provided on the SGIPower 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 the code. The main cpu-time-consuming subroutine was detected and parallel versions for PVM 3.3 as well as MPI have been deduced. An additional module for the purpose of achieving load-balancewas introduced and obtained speed-up parameters are presented and compared.