A massively parallel multireference configuration interaction program: The parallel Columbus program

Holger Dachsel, Hans Lischka, Ron Shepard, Jaroslaw Nieplocha, Robert J. Harrison

Research output: Contribution to journalArticle

66 Scopus citations

Abstract

A massively parallel version of the configuration interaction (CI) section of the Columbus multireference singles and doubles CI (MRCISD) program system is described. In an extension of our previous parallelization work, which was based on message passing, the global array (GA) toolkit has now been used. For each process, these tools permit asynchronous and efficient access to logical blocks of 1- and 2-dimensional (2-D) arrays physically distributed over the memory of all processors. The GAs are available on most of the major parallel computer systems enabling very convenient portability of our parallel program code. To demonstrate the features of the parallel Columbus CI code, benchmark calculations on selected MRCI and SRCI test cases are reported for the CRAY T3D, Intel Paragon, and IBM SP2. Excellent scaling with the number of processors up to 256 processors (CRAY T3D) was observed. The CI section of a 19 million configuration MRCISD calculation was carried out within 20 min wall clock time on 256 processors of a CRAY T3D. Computations with 38 million configurations were performed recently; calculations up to about 100 million configurations seem possible within the near future.

Original languageEnglish
Pages (from-to)430-448
Number of pages19
JournalJournal of Computational Chemistry
Volume18
Issue number3
DOIs
StatePublished - Feb 1997

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