国产芯片在材料计算模拟中的性能探究

Performance exploration of Chinese chips in material computational simulations

第一性原理材料计算模拟是化学、物理、材料等科学研究的重要手段,发展国产计算芯片及建设软件生态是提升我国材料计算模拟效率的重要环节之一。文中以极端条件下金刚石的结构优化和电子结构计算为典型算例,探究维也纳从头算模拟软件包(VASP)在国产中央处理器(CPU)和国产图形计算加速卡(GPU)上的计算可靠性及运行效率。计算结果表明,国产CPU和GPU在VASP计算模拟的各种算法中关联的数学库呈现极好的稳定性和优异的计算效率。不同芯片计算平台下相同计算任务消耗的时间对比结果表明,国产CPU芯片在体系价电子数小于500的计算模拟体系中能够取得更好的计算性能,而国产GPU计算加速卡在体系价电子数大于500的计算模拟体系中能够取得显著的加速效果,最高加速是常用Intel CPU计算平台的42倍。国产材料计算模拟平台已趋成熟,能够在我国催化反应机理、半导体器件设计、材料极端物性等领域发挥重要作用。

First principle material calculating simulation is one of important means of chemistry,physics,materials and other science research.The development of domestic computing chips and the construction of software ecology are important steps to improve the efficiency of material calculation simulation in China.The calculation reliability and operation efficiency of the Vienna ab⁃initio simulation software package(VASP)on Chinese central processing unit(CPU)and Chinese graphics computing accelerator(GPU)are explored by taking the structure optimization and electronic structure calculation of diamond under extreme conditions as a typical example.The calculation results show that the Chinese CPUs and GPUs associated with mathematical libraries in various algorithms for VASP simulation exhibit excellent stability and outstanding computational efficiency.The comparison results of the time consumed by the same computing task under different chip computing platforms show that Chinese CPU chip can achieve better computing performance in the computing simulation system with the number of valence electron less than 500,while Chinese GPU computing accelerator card can achieve significant acceleration effect in the computing simulation system with the number of valence electron more than 500,and the maximum acceleration is 42 times of that of common Intel CPU computing platforms.The Chinese material calculation simulation platform has become more mature and can play an important role in the fields of catalytic reaction mechanism,semiconductor device design and extreme material properties in China.