High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94

摘要

Benchmark tests were performed to study the efficiency of parallel computations on a Cray T3E 1200 and IBM SP2 systems with the parallel version of commercial quantum chemistry set of programs GAUSSIAN 94. Representative molecular systems (a complex between ni- trobenzene and the hydrated surface of clay minerals, a complex of guanosine phosphate with a hydrated magnesium cation, and a fullerene molecule) have been investigated. These species represent the systems of current interest in the fields of environmental, biological, and material science as well as general chemistry. Our benchmark tests were designed to investigate a performance of a popular Hartree--Fock (HF) and DFT/B3LYP levels of theory with the STO-2G, STO-3G, 3-21G*, 4-31G, 6-31G, and 6-31G(d) basis sets. The wallclock time and efficiency of parallelization for links 502 and 703 were studied.