Method and equipment for constructing calculation material simulation platform

Abstract

The invention provides a method and equipment for constructing a calculation material simulation platform. The method comprises the following steps: configuring a server underlying architecture so that application software used for a material module can be installed and compiled on a server; taking the VASP software as an interface to connect the corresponding software interface with the interfaceof the VASP software to form a software set, installing the corresponding software in the software set in a server, and optimizing the software based on the underlying architecture of the server; keywords are set, the keywords are searched in an input file of the VASP software to obtain secondary application software needing to be called by the VASP software, and all the application software canbe mutually called; and configuring a graphical visual interface in the server, and associating the visual interface with corresponding software in the software set. By using the scheme of the invention, a scientific researcher can carry out a whole set of analysis and simulation on the platform, the time cost of software installation, deployment, learning, use and updating is greatly saved, and the working efficiency of the scientific researcher can be effectively improved.

Description

technical field [0001] This field relates to the computer field, and more particularly to a method and device for building a computational material simulation platform. Background technique [0002] Computing power has become an important indicator to measure the development of a country's advanced science and technology. It is supercomputers that provide powerful computing power. China's supercomputers have developed rapidly in recent years. The supercomputer T500 ranks third and fourth on the list, and ranks first with 288 units in total. Therefore, whether it is from the quantity or quality of supercomputers, we can see the country's ultimate pursuit of supercomputer performance and computing power. One of the most important application fields of supercomputers is scientific computing, which plays an extremely important scientific role in the fields of biological gene analysis, new material prediction simulation, nuclear physics research, pharmaceutical preparation, engi...

AI Technical Summary

Problems solved by technology

However, for scientific researchers, their respective basic knowledge and subject background are limited, so even if there are such a large number of software tools based on various directions, it is still difficult for researchers to solve specific scientific problems. And it is a waste of time and computing resources, because the installation, compilation and debugging of software are not problems that researchers with physical and chemical backgrounds are good at solving.

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