[gmx-users] Help for GROMACS best performance system

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


Hi,
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.

Best,
Simone

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

> 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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list