Parallel internally contracted multireference configuration interaction

✍ Scribed by Dobbyn, Abigail J.; Knowles, Peter J.; Harrison, Robert J.

• Book ID: 101220890
• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 200 KB
• Volume: 19
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199808)19:11<1215::aid-jcc2>3.0.co;2-n

✦ Synopsis

A parallel implementation of the internally contracted IC Ž . multireference configuration MRCI module of the MOLPRO quantum Ž . chemistry program is described. The global array GA toolkit has been used in order to map an existing disk-paging small-memory algorithm onto a massively parallel supercomputer, where disk storage is replaced by the combined memory of all processors. This model has enabled a rather complicated code to be ported to the parallel environment without the need for the wholesale redesign of algorithms and data structures. Examples show that the parallel ICMRCI program can deliver results in a fraction of the time needed for equivalent uncontracted MRCI computations. Further examples demonstrate that ICMRCI computations with up to 10 7 variational parameters, and equivalent to uncontracted MRCI with 10 9 configurations, are feasible. The largest calculation demonstrates a parallel efficiency of about 80% on 128 nodes of a Cray T3E-300.