[gmx-users] GPU error

[RAHUL SURESH]

On Tue 26 Mar, 2019, 6:09 PM Justin Lemkul, <jalemkul at vt.edu> wrote:

>
>
> On 3/26/19 2:05 AM, RAHUL SURESH wrote:
> > Hi Dr Mark
> >
> > System is pretty tiny only with 15000 atoms. 1 GpU is automatically
> > selected.
>
> You will certainly not benefit from trying to use multiple GPUs for such
> a small system.
>
> > I get a note stating potentially sub-optimal launch configuration, gmx
> > started with less pp Mpi process for node than GPUs available.
> >
> > So the use of GPU is automated depending on the size of the system?
>
> mdrun will try to utilize everything it finds, and automatically tune
> for the best performance, but in your case you definitely only want to
> use 1 GPU.
>
> > Also, I can find a line in the log file, "Binary not matching Hardware-
> you
> > might be losing performance.
> >
> > Please help us understand this more.
>
> The last message suggests you have not compiled GROMACS in the best way
> to maximize performance. At compilation, cmake will recommend what type
> of hardware optimization to use. Follow its suggestion, or simply do not
> override it with your own specification.
>
> -Justin
>

Thank you Dr Justin.

>
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