Ab initio quantum chemistry on PC-based parallel supercomputers

Abstract The advent of mass-market personal computers (PC) and the associated price reduction in virtually all computer components has brought the cost of parallel, multi-processor computers down to highly affordable levels. Four-, eight-, and even 12-processor machines, constructed from basic, readily available PC components, can be obtained today for the same price as a good-quality single-processor workstation of a few years ago. Together with now well-established parallel tools (such as the message-passing interface (MPI) or parallel virtual machine (PVM) software), state-of-the-art, fully functioning, parallel machines using the Linux operating system and the latest PC microprocessors can deliver unprecedented price/performance ratios. This article reports on the capabilities and performance of a new, fully parallel ab initio program running on commercially available four- and eight-processor PC-based supercomputers.

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