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GTC ON-DEMAND

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Abstract:

This is a first snapshot of the heterogeneous CPU+GPU Molecular Dynamics (MD) in CHARMM and its performance and the 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. We 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.

This is a first snapshot of the heterogeneous CPU+GPU Molecular Dynamics (MD) in CHARMM and its performance and the 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. We 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.

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Topics:
Molecular Dynamics
Type:
Webinar
Event:
GTC Webinars
Year:
2014
Session ID:
GTCE103
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