GPU Tuning for First-Principle Electronic Structure Simulations

With increasing demands on hardware in quantum chemistry calculations, modern Graphical Processing Units (GPUs) have great potential meeting the resources of high performance computing. In this paper we investigate the possibility to accelerate the planewave pseudopotential code PEtot on CUDA architecture. In particular, we execute two most time consuming steps, i.e., the nonlocal projections and FFT transformations on GPU with careful implementations to reduce the data exchanges between the CPU and the GPU. Our experience for the molecule with as many as 512 atoms is also shown.