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

pbuscemi at q.com pbuscemi at q.com
Wed Feb 13 22:00:16 CET 2019

For what it is worth: on our AMD 2990wd 32 core,  2 x 2080ti we can run 100k
atoms at ~ 100ns/day NVT , ~ 150 ns/day NPT so 8 -10 days to get that
microsecond.   I'm curious to learn what kind of results you might obtain
from Oak Ridge and if the cost/clock time analysis makes it worthwhile.


-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
<gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Michael
Sent: Wednesday, February 13, 2019 1:28 PM
To: Discussion list for GROMACS users <gmx-users at gromacs.org>; Michael R
Shirts <Michael.shirts at colorado.edu>
Subject: [gmx-users] Performance of GROMACS on GPU's on ORNL Titan?

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 at.

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