第一性原理计算软件包ABACUS中格点积分的优化

Grid-Integration Optimization for First-Principle Package ABACUS

ABACUS是中国科学技术大学中国科学院量子信息重点实验室自主研发的新型基于密度泛函和数值原子轨道基组的第一性原理计算软件包,在该软件中需要使用格点积分来计算局域势和电子密度,这两部分的计算是程序运行中主要耗时的部分。我们采用了内存池和高性能数学库对这两部分进行了优化,最终使得程序对内存带宽和CPU高级矢量扩展的利用率有了大幅提高,实际计算速度得到了有效的提高。经过实测,在200个Ti原子的算例中,这两部分的速度分别提高到原来的4.2倍和6.4倍,整体速度提高到原来的2.8倍。

ABACUS is a first-principle code package based on the density functional theory and numerical atomic basis sets, which was developed by Key Lab of Quantum Information of Chinese Academy of Science at University of Science and Technology of China. The grid-integration, which is used to calculate local potentials and charge density, is one of the most time-consuming parts in the package. We have usedmemory pools and high-performance math library to accelerate these two parts, this made the memory read/write speed and the utilization of advanced vector extensions of CPUs substantially increased, thus the calculation has been more effective. The test results done for a system of 200 Ti atoms showed that the computing speed of local potentials and charge density were increased by 4.2 and 6.4 times, respectively, and the total speed of the package was increased by 2.8 times.