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

Benchmark tests were performed to study the efficiency of parallel computat ions on a Gray T3E 1200 and IBM SP2 systems with the parallel version of co mmercial quantum chemistry set of programs GAUSSIAN 94. Representative mole cular systems (a complex between nitrobenzene and the hydrated surface of c lay minerals, a complex of guanosine phosphate with a hydrated magnesium ca tion, and a fullerene molecule) have been investigated. These species repre sent the systems of current interest in the fields of environmental, biolog ical, and material science as well as general chemistry. Our benchmark test s 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, 6-3 1G, and 6-31G(d) basis sets. The wallclock time and efficiency of paralleli zation for links 502 and 703 were studied. (C) 2000 Elsevier Science B.V. A ll rights reserved.