Mat-1.3656 Seminar on numerical analysis and computational science

Monday, March 11, 2013, room U322 at 14.15, Eirola & Stenberg

Samuli Hakala, A† Department of Applied Physics
Multi-GPU accelerated large scale electronic structure calculations

The goal of this session is to present the design and capabilities of GPU-accelerated GPAW, a density-functional theory (DFT) code based on grid based projector-augmented wave method. It's suitable for large scale electronic structure calculations and capable of scaling to thousands of cores. We'll discuss how we have accelerated the most computationally intensive components of the program with CUDA. We'll provide detailed performance and scaling analysis of our multi-GPU-accelerated code staring from small systems up to systems with few thousands atoms running on large GPU clusters with over 200 GPUs. We've achieved up to 15 times speed-ups on large systems.