The Optimization Of The VASP Computing Cluster System

VASP (Vienna Ab-initio Simulation Package) is one of the most commonly used computing applications in geological exploration data calculation, and which is also widely used in Life science, Materials science, Petroleum exploration, Physical&chemical science, and other research field. In order to achieve the high performance computing of the VASP application, many research institutes had already established their VASP computing cluster systems. Due to the special nature of VASP applications, the performance, accuracy and efficiency of the VASP application computing systems in many research institutes were not very satisfactory.Based on practical application in an national key laboratory, this topic puts forward a solution of high performance VASP computing system, and perform a serials of methods to optimize the platform by multi-range. The main work accomplished in this thesis including:1. According to the requirements of the laboratory, this thesis analyzes the characteristics of geological exploration area, and designs the framework of the high performance VASP computing cluster system.2. Analyzed the characteristics of the data transmission of VASP application, Compared a variety of data transmission network architecture which could be used on VASP computing system, and chose the most appropriate data transmission network architecture for the VASP computing system, which was greatly optimized the Parallel computation efficiency and computing performance.3. On the basis of optimal performance, this thesis analyzed computation model which was being mainly used in the past for a period of time, and performed a higher precision calculation model, which was greatly improved the computational accuracy of d VASP computing system. During the period, we carried out a lot of experiment and collected a large number of experimental data.4. Deployed a set of graphical cluster management system, Which was greatly improved the management efficiency of the VASP computing system.5. This thesis analyzed and evaluated the practical performing effects on research achievements.Up to now, the VASP computing system of the laboratory had been steadily run for more than18months. Based on practice, The system optimization work is very effective, Which provide a high performance, high-precision and high efficiency VASP computing system for the laboratory. And which had important practical significance for the data computing of Geological prospecting. In the meantime, we also provide the theoretical basis and large amounts of experimental data for the system optimization of VASP computing system in other research field.