[gmx-users] Help for GROMACS best performance system

Simone Orioli simone.orioli at unitn.it
Sun Apr 21 03:29:58 CEST 2019

The answer to this question is very system dependent, so my suggestion is
to run a benchmark simulation. If you're simulating a system in explicit
solvent, the performance will remain pretty much stable in time, so you can
run a very short simulation (i.e. 100ps) and check at the end of the log
file how many nanoseconds per day would you simulate with a given hardware
configuration. You might want to try many different hardware configurations
and see which one provides the highest ns/day ratio for your system.


Il sab 20 apr 2019, 21:09 Ali Sufali <alisufalipetroleum at gmail.com> ha

> Hi
> It's been a while I have started using GROMACS for my researches and now I
> want to buy a system with powerful performance.
> I want to choose between these two options
> Is it better to have multiple graphics card on a 12-24 core system or it is
> better to have one or two graphics card on multiple systems which have
> 12-24 cores ?
> Ali Sufali
> M.Sc. Student
> University of Tehran
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