GPU异构平台上的第一性原理计算

First Principle Calculation on Multi-GPU Machines

平面波赝势密度泛函方法是材料科学计算中最常用的方法,但是其CPU代码计算时间长并且扩展性差,限制了其在超级计算机上的绝对速度。本文综述了使用图形处理器加速第一性原理计算软件的发展,讨论了VASP(Vienna Ab-initio Simulation Package),Quantum Espresso,PEtot使用的不同的加速策略,提出了众核平台上平面波赝势方法并行机制的改进,最后展望了使用图形处理器求解第一性原理计算的挑战和前景。

Plane Wave Pseudo-potential Density Functional Theory （PWP-DFT） calculation is the most important in scientific simulations. However, its absolute speed is limited by the inscalability of CPU PWP-DFT codes. This paper presents the development of first principle calculation on GPU platform and discusses different speedup strategies that applied in VASP, Quantum Espresso and PEtot. Based on the analysis of the new algorithm and parallel scheme, the paper gives the challenges and prospect of the ab initio calculation on many-core systems.