Ross Walker

Supercomputer in a Desktop: Extreme Acceleration of Scientific Applications Using NVIDIA GPUs

The use of GPUs to accelerate scientific workloads is becoming ever more common place. GPUs offer substantially more floating point performance and better memory bandwidth than CPUs and with careful programming can offer orders of magnitude improvement in performance without the need for any additional approximations. As an example the use of GPUs in Molecular Dynamics simulations is bringing about a transformation in the timescales that can be accessed without requiring substantial capital investment.

This talk will provide an overview of GPUs, examples of GPU accelerated scientific applications and then present the current state of the art in GPU accelerated AMBER Molecular Dynamics and ab initio QM/MM simulations.

Ross Walker is Assistant Research Professor, Walker Molecular Dynamics Lab, and Biosciences lead of the Scientific Applications Computing group at the San Diego Supercomputer Center. For more information, please visit: