Accelerating Quantum Molecular Dynamics simulations with GPUs

Graphics Processing Units (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. Large amounts of code may need to be rewritten and algorithmic changes may be required for optimal efficiency. Even then, using GPUs at full capacity is not straightforward, especially if there is not enough computational work for a GPU. In this talk I will present some software library solutions in development to facilitate porting electronic structure codes to new architectures, as well as some parallel strategies and algorithms that can help speed up time-to-solution in real applications.