Computational chemistry on Fujitsu vector-parallel processors: Developmentand performance of applications software

In this and a preceding paper, we provide an introduction to the Fujitsu VP P range of vector-parallel supercomputers and to some of the computational chemistry software available for the VPP. Here, we consider the implementat ion and performance of seven popular chemistry application packages. The co des discussed range from classical molecular dynamics to semiempirical and ab initio quantum chemistry. All have evolved from sequential codes, and ha ve typically been parallelised using a replicated data approach. As such th ey are well suited to the large-memory/fast-processor architecture of the V PP. For one code, CASTEP, a distributed-memory data-driven parallelisation scheme is presented. (C) 2000 Published by Elsevier Science B.V. All rights reserved.