Prof. YANG Jinlong and Prof. AN Hong from University of Science and Technology of China (USTC) of the Chinese Academy of Sciences (CAS), along with domestic collaborators, have realized first-principles computing simulation of the large-scale solid system with tens of thousands of atoms and molecules based on Discontinuous Galerkin Density Functional Theory (DGDFT), a high-precision computation software, with the help of super large-scale millions of cores parallel computation on the supercomputer Sunway TaihuLight. The study was published online on Science Bulletin.
Sunway TaihuLight supercomputer system has got the championship of the world's TOP500 supercomputer list for four times. Different from other supercomputers on the list, which adopt the super-computing system of "CPU + Accelerator", the theoretical floating-point computing performance of Sunway TaihuLight comes from its 40,960 second-generation domestically designed SW26010 multi-core processors.
Compared with other contemporary commercial multi-core processors, Shenwei, embracing larger-scale and multi-level parallel computing units and special chip storage constructions, shines on intensive computing tasks. However, it is still confronted with challenges in parallel algorithm design and performance optimization at the same time.
Besides, it is worth noticing that the development of our domestic computing software in first-principles high performance falls behind the supercomputing hardware. Therefore, it is essential to develop relevant theoretical algorithm and super-scale parallel computing software to better bring the strong computation ability into full play and to simulate and research in larger-scale physical-chemistry problems.
The close cooperation among the groups of super computation and application, software transportation, basic algorithm for research and development as well as the hardware tech-supported national super computation center, has brought the strong computing capability of Sunway TaihuLight supercomputer into full play with the combination of low-scale theoretical algorithm of computing chemistry and advantages of domestic high-performance parallel computing software and hardware, and has helped to develop the parallel computation methods in low scale, low communication, low storage as well as low access memory.
Besides, the size of the simulation system (tens of thousands of atoms) is hundreds of times larger than that of international computer simulation software with the same plane wave precision, which illustrates that the large-scale first-principles materials simulation in long time periods has become reality by standing on the stage with international top high-performance computation and state-of-the-art algorithms.
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Journal
Science Bulletin