GTC ON-DEMAND

 
SEARCH SESSIONS
SEARCH SESSIONS

Search All
 
Refine Results:
 
Year(s)

SOCIAL MEDIA

EMAIL SUBSCRIPTION

 
 

GTC ON-DEMAND

Molecular Dynamics
Presentation
Media
Heterogeneous CPU+GPU Molecular Dynamics Engine in CHARMM
Abstract:
This presentation provides a first glimpse of a heterogeneous CPU+GPU Molecular Dynamics (MD) engine in CHARMM. In the MD engine, the GPU is used for the calculation of the direct part of the non-bonded force calculation, while the CPU takes care of the rest of the work (reciprocal force calculation, bonded force calculation, integration, etc.). The MD engine is built around the CHARMM domain decomposition code enabling massively parallel MD simulations on multiple CPU+GPU nodes. The new MD engine outperforms the CPU code by a factor of 8 or more.
 
Topics:
Molecular Dynamics, Numerical Algorithms & Libraries, Computational Physics, HPC and Supercomputing
Type:
Talk
Event:
GTC Silicon Valley
Year:
2014
Session ID:
S4163
Streaming:
Download:
Share: