Premium
Parallel internally contracted multireference configuration interaction
Author(s) -
Dobbyn Abigail J.,
Knowles Peter J.,
Harrison Robert J.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199808)19:11<1215::aid-jcc2>3.0.co;2-n
Subject(s) - computer science , parallel computing , multireference configuration interaction , computation , massively parallel , supercomputer , paging , computational science , algorithm , configuration interaction , physics , atomic physics , excited state , operating system
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 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. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1215–1228, 1998