Parallel Electronic Structure Calculations Using Multiple Graphics Processing Units (GPUs)

摘要

We present an implementation of parallel GPU-accelerated GPAW, a density-functional theory (DFT) code based on grid based projector-augmented wave method. GPAW is suitable for large scale electronic structure calculations and capable of scaling to thousands of cores. We have accelerated the most computationally intensive components of the program with CUDA. We will provide performance and scaling analysis of our multi-GPU-accelerated code staring from small systems up to systems with thousands of atoms running on GPU clusters. We have achieved up to 15 times speed-ups on large systems.