[gmx-users] GPU efficiency

[Mark Abraham]

Hi,

Things to do with setting up the right CPU-side settings are complicated
(defaults got better in 5.1) and depend on lots of factors. There's little
to be said to help people unless we can see log files :-)

Mark

On Sun, 24 Jan 2016 20:05 Stéphane Téletchéa <
stephane.teletchea at univ-nantes.fr> wrote:

> Le 24/01/2016 07:46, Albert a écrit :
> >
> > Recently I tested an all-atom system with amber FF, ~5'5000 atoms, NPT
> > ensemble, vdw & electrostatic cutoff=10 A:
> >
> > 1x GTX 780 Ti
> > Gromacs-5.0.7: 30 ns/day
> > Amber-14: 44 ns/day
> > Desmond-2015v4: 90 ns/day
> >
> > 2x GTX 780Ti
> > Gromacs-5.0.7:  55 ns/day
> > Amber-14:  75 ns/day
> > Desmond-2015v4: NA (not support multiple GPU running)
>
> Hi,
>
> Which CPU?
> I've seen that reducing the number of CPU used (or better let GROMACS do
> it for yourself)
> is better in my case since my CPU are slow (2.1 GHz Xeon E5630, with
> turboboost). I get the same
> nearly the same results while using -nt 8, twelve of 24 ... (24 cores
> seen with hyperthreading).
>
> In most simulations the ratio GPU/CPU is the limiting factor, the GPU
> waiting for the CPU to finish the job...
>
> HTH,
>
> Stéphane
>
> --
> Lecturer, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
> UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322
> Nantes cedex 03, France
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