Parallel Internally Contracted Multireference Configuration Interaction

Dobbyn, Abigail J.; Knowles, Peter J.; Harrison, Robert J.

doi:10.1002/(SICI)1096-987X(199808)19:11<1215::AID-JCC2>3.0.CO;2-N

Parallel Internally Contracted Multireference Configuration Interaction

Journal Article · Sat Aug 01 04:00:00 EDT 1998 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1215::AID-JCC2>3.0.CO;2-N· OSTI ID:1598831

Dobbyn, Abigail J. ^[1]; Knowles, Peter J. ^[2]; Harrison, Robert J. ^[3]

DARESBURY LABORATORY
UNIVERSITY OF BIRMINGHAM
BATTELLE (PACIFIC NW LAB)

A parallel implementation of the internally contracted (IC) multireference configuration (MRCI) module of the MOLPRO quantum 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 107 variational parameters, and equivalent to uncontracted MRCI with 109 configurations, are feasible. The largest calculation demonstrates a parallel efficiency of about 80% on 128 nodes of a Cray T3E-300.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1598831

Report Number(s):: PNNL-SA-29683

Journal Information:: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Journal Issue: 11 Vol. 19

Country of Publication:: United States

Language:: English

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