Accelerating Quantum Molecular Dynamics simulations: Can GPUs really help?

GPU accelerators on the most powerful supercomputers give us an opportunity to speed up time-to-solution for large-scale Quantum Molecular Dynamics simulations that would otherwise be too slow for practical purposes. But using this type of hardware in an efficient manner presents serious challenges. Besides having to possibly rewrite large amounts of codes, algorithmic changes may be required for optimal efficiency. Even then, using GPUs at full capacity is not straightforward, in particular if there is not enough work for each GPU. In this talk we will present some software library solutions in development to facilitate porting electronic structure codes to new architectures, as well as parallel strategies and algorithms that can help speed up time-to-solution in real applications.