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.