| With the development of the natural science and the rapid progress of computer technology, there is more and more demand for scientific computing power. For example, it needs high performance computer and the corresponding computational ability to complete simulation in the aircraft design, biological medicine, weather forecast, aerospace and materials simulation. Moreover, the need for high reliability and high balance calculation also are increasing in education, finance and other emerging areas. Particularly in First-Principles calculation nowadays, we need every help we can get as far as computing power is concerned. The thesis has discussed the building of a beowulf cluster and the performance of a software package, ABINIT.First we introduce the concept of high performance computing. Due to the high performance computing generally classified as distributed computing and parallelism calculation, so we introduces cloud computing, grid computing and Beowulf cluster computing from framework characteristics respectively. Cloud computing’basis architecture is built on the multiple server and multiple levels of virtualization technology. Obviously, cloud computing is used in distributed architecture, then the grid computing so is. Generally speaking, grid computing will achieve the same calculation goal by connecting many different use of computer. Grid computing adopts the core strategy is divided a task through the intermediary software, it will use tens of thousands of computers when calculation a larger scale. Grid computing uses the divided thought, but this thought will be embody further perfect is parallel computing. this paper involved the parallel computing cluster is Beowulf cluster, the advantage of this kind of high performance computing cluster is the premise of easy to architecture in keep certain performance.In this thesis we explain in detail how to build a beowulf cluster:the choice of hardware and software. We use Centos Linux6operating system, including the client/server, NFS DHCPD, TFTP server, SYSLINUX, XINETD, CHROOT, NTP and PSSH basic packages. Eventually building up clusters have a Master management node,called Slavel, Slave2... Slave10, totally ten computing node. Each node is carrying six star calculation with level3cache of the CPU.we test the serial version and parallel version of the ABINIT packets in this Beowulf cluster. According to the test of serial version, the new construction of cluster compare to the physics institute of business cluster, the overall performance improved48%. Fot the test of ABINIT parallel version, we tested some known conclusion, for example with the increase of the ecut kinetic energy, the time also significantly increased; With the increase of the selection of K point number and the band number in calculation system, the computing time will be increase similar to the linear. These show that the necessity of parallelization in the actual calculation. But, parallelism may not reduce the calculation time infinitely. According to Amdahl’s law, the composition which is not parallel will be the bottleneck to improve efficiency. From the detailed subroutine time analysis, we also reach the conclusion.Last, based on the First-Principles calculation of density functional perturbation theory, the CdGa2S4lattice is optimized. In addition, we analyse the crystal structure, elastic coefficient and piezoelectric coefficients for the study of the correlative mechanical property, provide some basis for them in the practical application. |
PDF Full Text Request