Webinar: Heterogeneous CPU+GPU Molecular Dynamics Engine in CHARMM with Biofuels Applications — Nov. 11

Antti-Pekka Hyninen and Michel Crowley, both from the National Renewable Energy Laboratory, will present a webinar providing a first snapshot of the heterogeneous CPU+GPU Molecular Dynamics (MD) in CHARMM, highlighting its performance and accuracy. GPU is used only for the direct part of forces; CPU computes all other contributions (reciprocal, bonded, SHAKE, etc.). The GPU code was implemented natively in CHARMM using CUDA C. The MD engine is built around the DOMDEC domain decomposition code and therefore naturally enables MD simulations on multiple CPU+GPU nodes. The webinar will present discoveries that used features implemented in DOMDEC_GPU, showing the current usefulness of the code and GPUs for biomolecular simulation, advanced sampling techniques, and for enabling DOE/NREL efforts toward affordable consumer biofuels. The one-hour webinar will start at noon EST. Visit the registration site for more information and to register.