Computational chemistry on Fujitsu vector- parallel processors f Hardware and programming environment

摘要

In this and the following paper, we provide an introduction to the Fujitsu VPP range of vector--parallel supercomputers and to some of the computational chemistry software avail- able for the VPP. Here, we consider the hardware and the design of software to exploit its capabilities. The VPP employs proprietary vector processors connected via a crossbar switch in a distributed-memory architecture. High single-node performance requires consideration of vector operand lengths, arithmetic pipe utilisation and memory-to-CPU bandwidth. Most parallel chemistry applications use either explicit ‘message-passing' or a ‘global-memory' paradigm, and benchmark results are presented for the communications performance of MPI, Linda and the Global Arrays.