| Chemical theoretical computation has become a powerful research method to be supported by the fast-growing performance of computer hardware and more perfectly enrichment of computing technique. It has achieved full partnership with theoretical analysis and experiment as an un-replaceable part for revealing and predicting the behavior of a broad range of chemical, physical, and biological phenomena.In the field of large molecular computing, especially, the calculation of molecular of biology, medicament and high polymer, the large-scale quantity of computation demand even higher computer performance than before. However, special high-end parallel computers are not popular still and their computing cost is very high. For this reason, it is very significant for the research and application of performing parallel chemical calculation based on PC Cluster, which is introduced in this dissertation.Parallel computation on PC Cluster system is a foreland in the field of computer science and application. PC Cluster has the follow traits as high performance/price ratio, good generality, high extensibility, agility of programming, and was widely accepted in varied regions. The contents of this dissertation are about PC Cluster and researching the parallelism of ab initio calculation run on PC Cluster. This dissertation is focused on the following aspects:(1) Construct PC Cluster for parallel computing to quantum chemistry ab initio.(2) Simulation of Distributed Data Interface in Cygwin environment under Windows 2000. The DDI separates the chemical calculation from management of distributed data.(3) A parallel ab initio algorithm is designed and the computing is completed on PC Cluster, the availability of parallel computing in PC Cluster is confirmed.The practical architecture of parallel computers has been analysed, the designing of parallel algorithm and programming in PC Cluster is researched, and the parallelism of ab initio calculateion is realized. The computation of structure optimization proved that the parallel computing in PC Cluster could massively cut down the computing time, increase the efficiency. It can be extended for larger scale chemical calculation and also utilize well the remainder hardware resource. |
