[gmx-users] gmx 2016 vs 5 benchmark

CLARK NICOLAS Joan J.Clark-Nicolas at ed.ac.uk
Fri Jan 6 15:06:32 CET 2017

Dear gmx users,

We are considering buying a GPU workstation in which most of calculations will be run using gromacs.

I have searched the mailing list for a comparison of gromacs 5 and gromacs 2016 performance on multiple GPU runs. For gromacs 5, I found this one http://onlinelibrary.wiley.com/doi/10.1002/jcc.24030/full (Best bang for your buck [...]) to start with, but I can't find a similar paper for gromacs 2016. Is there any published benchmark for gromacs 2016?



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