[gmx-users] GPU performance, regarding

[Mark Abraham]

Hi,

On Thu, 12 Dec 2019 at 15:03, Paul Buscemi <pbuscemi at q.com> wrote:

> What does nvidia-smi tell you?
>

That won't inform - GROMACS isn't saying it can't find GPUs. It's saying it
can't run on them because something Rahul asked for isn't implemented.

Mark

PB
>
> > On Dec 12, 2019, at 7:30 AM, John Whittaker <
> johnwhittake at zedat.fu-berlin.de> wrote:
> >
> > Hi,
> >
> >> Hi Users.
> >>
> >> I am simulating a peptide of 40 residues with small molecules using
> oplsaa
> >> ff in Gromacs 2018.20 installed in CUDA environment.. The workstation
> has
> >> 16 Cores and 2 1080Ti card On execution of command gmx_mpi mdrun -v
> >> -deffnm
> >> md for 100ns it shows no usage of gpu card. For the command  gmx_mpi
> mdrun
> >> -v -deffnm md -gputasks 01 -nb gpu, the job is terminated with note
> >> " NB interaction on the gpu were required but not supported for these
> >> simulation settings. change your settings or do not require using gpus."
> >
> > You should provide the content of your .mdp file. According to the error
> > message, some of your settings are not compatible with GPU acceleration.
> > Without some information about your settings, no one can really help.
> >
> > - John
> >
> >>
> >> Could anyone explain a solution on this issue?
> >>
> >> Thank you
> >>
> >> --
> >> *Regards,*
> >> *Rahul *
> >> --
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> >
> >
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