Research On Construction And Application Of Computational Chemistry Grid In LAN

With the rapid development of science and technology, more and more high-performance computing equipments have been applied to the fields of science and engineering computing. However, due to the lack of suitable applications and mismanagement, most of the independent and expensive equipments have not been fully utilized. On the other hand, with the increase of demand for the computing power, it is difficult to solve the large-scale computing with single computer or single cluster. Through the high-speed network, grid technology can be used to connect and integrate all kinds of the heterogeneous and dynamic computing resources distributed in the network, to achieve a number of major scientific researches, and provide large-scale and unlimited expansible computing power. Computational chemistry grid presents a new research focus of the field of computational chemistry, with the purpose of solving the large-scale problems in the chemical field and sharing a wider range of resources.Based on the research of grid technology and computational chemistry grid, this paper presented the designing idea of computational chemistry grid within LAN. The platform of computational chemistry grid has been constituted of the Itanium server, PC cluster and Windows host, in which Globus Toolkit 4 has been used as middleware. Test results show that the grid platform is available. Some grid services have been developed on the platform of computational chemistry grid. Data transmission is a basic data management service of the computational chemistry grid. According to the architecture and process of data transmission of third party control, a client GUI has been developed which used the Java CoG Kit. So, a safe and efficient data transmission service has been realized. A scientific computing grid service instance has been successfully developed and deployed, accomplishes the service deploy on both server and client, invokes the service instance on the client. A scientific computing grid service instance has been successfully developed and deployed, accomplishes the service deploy on both server and client, invokes the service instance on the client. This paper verify the realization of application frame core, that is to realize grid service dynamic deploy and registration with Globus Toolkit 4. At the end of the paper, integrate plug-gt4ide with Eclipse development environment to develop grid service. It envelops the computational program and computational chemistry software as a service and managing the job which users submit, and establishes a unified grid portal, which user can use grid service and get grid service by the familiar interface, and the consistent operate method, the convenient access mechanism.The construction of computational chemistry grid within LAN, can not only provide higher computing power to make use of many kinds of heterogeneous computational resources in the LAN, but also eliminate Information Island and Resources Island, providing users with a safe, reliable, extensible web application environment.