[gmx-users] Performance of GROMACS on GPU's on ORNL Titan?

Michael Shirts mrshirts at gmail.com
Wed Feb 13 20:28:30 CET 2019

Does anyone have experience running GROMACS on GPU's on Oak Ridge National
Labs Titan or Summit machines, especially parallelization over multiple
GPUs? I'm looking at applying for allocations there, and am interested in
experiences that people have had. We're probably mostly looking at systems
in the 100-200K atoms range, but we need to get to long timescales
(multiple microseconds, at least) for some of the phenomena we are looking


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