Material Calculation PC-Cluster Construction And Performance Analysis

This thesis makes a brief introduction of the purpose, significance and application environment of constructing PC-Cluster (clusters) , the main function, application and installation method of CASTEP (Cambridge Sequential Total Energy Package) software, , the installation, operation results and shots of Ganglia (monitoring software); it also makes an account of the required hardware and software conditions for setting up 10-node Cluster clusters, and the remote access implementation method for no passwords. Taking wurtzite boron nitride (W-BN) model for example, the research used the already built-up clusters, monitor and analyses the"relationship curves between time computing and CPU numbers", " the relationship curve between time computing and the K point numbers ", worked out lattice constant, obtained the energy band and density images; the research also applied CASTEP into the study of module ZnO energy band, density of states and calculated the defects of ZnO intrinsic (Vo).The results show that the reciprocal of the task of computing time and the number of CPU used by the system, in a certain range are approximately proportional to the relationship, but when the number of CPU's to a certain number of time but will increase computing time, and CPU computing time not only with the number of the also correspondence with the K point, if the number of CPU is a factor K points, then obviously reduce computing time. The use of CASTEP module W-BN model and the model of ZnO, confirmed the W-BN is a typical structure of the indirect band gap semiconductor, ZnO is a typical direct band gap semiconductor structures.