A PARALLEL VERSION OF ARGOS - A DISTRIBUTED MEMORY MODEL FOR SHARED MEMORY UNIX COMPUTERS

A distributed memory programming model was used in a fully parallel implementation of the ab initio integral evaluation program ARGOS (R. Pitzer (1973) J. Chem. Phys. 58:3111), on shared memory UNIX computers. The method used is applicable to many similar problems, including derivative integral evaluation. Only a few lines of the existing sequential FORTRAN source required modification. Initial timings on several multi-processor computers are presented. A simplified version of the programming tool used is also presented, and general consideration is given to the parallel implementation of quantum chemistry algorithms.