Research Of Data Communications In Distributed Computaional Quantum Chemistry

Quantum chemistry is a subject the laws and methods of application of quantummechanics to study chemical problems. Computational quantum chemistry as a branchof quantum chemistry, the theory of quantum chemistry calculation method and itsapplication in multi-disciplinary theoretical research in organic chemistry, chemicalkinetics, biochemistry, medicinal chemistry, materials chemistry, is a quantumchemistry various branches of computational mathematics, computer technology, andchemical cross-disciplines, its main purpose is to use effective mathematicalapproximation method and computer program to simulate, calculate and analyze theproblems in quantum chemistry characteristics and properties. Computationalquantum chemistry levels reflect the development and application status of the theoryof quantum chemistry, often as an important sign of progress in quantum chemistry.With the deepening of the development of computer technology and quantumchemical study of the quantum chemistry calculation method and its application witheach passing day, due to the work of researchers of quantum chemistry, computationalquantum chemistry system also will have a certain degree of development, now has anumber of commercially available quantum chemical calculation software, many ofwhich are able to on an ordinary PC, quantum chemical calculations of chemicalaccuracy, computational quantum chemistry program system in a simulationenvironment to simulate various chemical and biological molecules, a series ofscientific research. However, such procedures are usually large-scale, computationalcomplexity, with the calculation of the development of quantum chemistry, theoriginal stand-alone operating environment can not meet the growing computing tasks.To meet the high performance computing needs of the users of computationalquantum chemistry, you need to build distributed systems, to complete the massivecomputing tasks in a cluster environment. User’s operating system platform, the usermay use in the office desktops of the Windows environment, may also be away onmission to the laptop using a Linux environment, or the use of the Mac environment,mobile phone to log in to the remote cluster computing environment are set out tasks,the query to calculate the progress calculation download results. This requirescalculation of quantum chemical systems can be multi-platform support. The datacommunication between the client and the fleet, the main focus of research to improvethe efficiency of communication to ensure the correctness of the data communicationunder the premise of quantum chemistry to build distributed computing systems,research to support multi-platform data communication mechanism.This paper include: to build distributed computing, quantum chemistry, given theoverall structure and modules of distributed computing, quantum chemistry tointroduce the data communication throughout the system status and datacommunications, as well as high-performance computing in computational quantumchemistry approach. Rational utilization of system resources through rightsmanagement mechanism, to provide support to the security of the system; study the detection of high-performance computing platform to provide services, datatransmission state detection mechanism in the data communication channel isestablished; multi-threaded concurrency mechanism the user’s application needs toprovide support at the same time, in order to facilitate high-performancecomputational chemistry user synchronization graphical user interface, real-timeresponse.