Mark Berger
NVIDIA Corporation
mberger at

GPU-Accelerated Molecular Dynamics and Quantum Chemistry Applications are Changing Research

Today, GPUs are available and pervasively utilized to accelerate all the major, including LAMMPS, molecular dynamics (MD) software applications. An update on the status and performance of key MD applications and future trends in computing and visualization will be presented. In addition, all the key quantum chemistry applications, whether molecular orbital-based, plane wave-based or density functional theory-based are either available today or being ported and optimized for delivery in the future. Status and performance of some of the key QC codes and comments on how these applications are being accelerated will be covered.