Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 337-347 |
| Number of pages | 11 |
| Journal | Theoretica Chimica Acta |
| Volume | 79 |
| Issue number | 5 |
| DOIs | |
| State | Published - Sep 1991 |
Keywords
- Ab initio algorithms
- Parallel algorithms
- Shared memory computers
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