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Parallelization of multireference perturbation calculations with GAMESS

✍ Scribed by Hiroaki Umeda; Shiro Koseki; Umpei Nagashima; Michael W. Schmidt

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
206 KB
Volume
22
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The quasi‐degenerate multireference second‐order perturbation theory (MRMP2) routines in the GAMESS suite of program codes have been parallelized using a distributed data interface (DDI). Two typical kinds of molecules were chosen for examination of parallelization speedup using one to eight PCs gathered as a cluster and connected by Fast Ethernet. The first example, in which total energies of several low‐lying electronic states have been obtained for niobium monohydride, give parallelization speedup of 7.15 when eight PCs were used as a cluster. The second example is the ground‐state total energy for a medium sized molecule, 4a,4b,8a,9a‐tetrahydro‐pyridino[1′,2′‐4,3]imidazo‐lidino[1,5‐a]pyridine. When distributed memory is employed, the parallelization speedup improves to 6.84 for the MRMP2 calculations when an eight‐PC cluster is used. These results demonstrate that our efforts to achieve the parallelization of MRMP2 routines have been successful. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1243–1251, 2001

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