[gmx-users] Number of Xeon cores per GTX 1080Ti

[Jochen Hub]

Dear Gromacs community, dear Mark,

Mark showed in the webinar today that having more than 8 Xeon E5-26XXv4 
cores does not help when using a GTX 1080Ti and PME on the GPU.

Unfortunately, there were no data points between 4 and 8 CPU cores, 
hence it was not clear at which #cores the performance actually levels 
off. With a GTX 1080 (not Ti) I once found that having more than 5 Xeon 
cores does not help, if not having UB potentials, but I don't have a 
1080Ti at hand to test for that.

So my questions are:

- At which number of E5-26XXv4 cores does the performance for common 
systems level off with a 1080Ti for your test system (GLIC)?

- Does the answer depend strongly on the mdp settings (in particular on 
the LJ cutoff)?

This would help us a lot when choosing the appropriate CPU for a 1080Ti.

Many thanks for any suggestions,
Jochen

-- 
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Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189
http://cmb.bio.uni-goettingen.de/
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