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Improvement of parallelization performance of GAMESS: Global sum and (semi‐)direct integral calculation in multireference perturbation calculation
Author(s) -
Umeda Hiroaki,
Koseki Shiro,
Nagashima Umpei
Publication year - 2004
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/jcc.20042
Subject(s) - coupled cluster , benchmark (surveying) , computer science , perturbation theory (quantum mechanics) , perturbation (astronomy) , suite , physics , molecule , quantum mechanics , geodesy , archaeology , history , geography
Performance benchmark tests of the multireference perturbation theory (MRPT2) calculation in the GAMESS suite of programs have been performed on a 128‐node PC cluster system. The benchmark results point to two kinds of problems with GAMESS: network delay and slow access to disk files. To overcome these bottlenecks, we employ (semi‐)direct atomic orbital integral calculations and a new algorithm for the “global sum” operation. These modifications produce remarkable performance improvements, especially in the 128‐node PC cluster system, which was almost twice as fast in our version as in the original version. The modification of “global sum” also improved the performance of other types of molecular orbital calculations in GAMESS, such as density functional theory. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1175–1183, 2004