[gmx-users] GPU-Note

[RAHUL SURESH]

Is there something that I can do without reducing the cut off..?

On Mon, 18 Sep 2017 at 10:27 PM, Szilárd Páll <pall.szilard at gmail.com>
wrote:

> It means that there is a certain amount of time the CPU and GPU can
> work concurrently to compute forces after which the CPU waits for the
> results from the GPU to do the integration. If the CPU finishes a lot
> sooner than the GPU, the run will be GPU performance-bound (and
> vice-versa) -- which is what happens here: the force compute on the
> GPU takes longer than on CPU and as this exceeds >20%, mdrun notes is
> so you can consider doing something about it if you can/want to.
>
> --
> Szilárd
>
>
> On Mon, Sep 18, 2017 at 6:39 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
> wrote:
> > I receive the following note while doing NVT & NPT.
> >
> >
> > What does it exactly mean?
> >
> > I am using charmm36 ff and as per documentation it is necessary to ahve
> cut
> > off as 1.2. How can I overcome this note.?
> >
> > NOTE: The GPU has >20% more load than the CPU. This imbalance causes
> >       performance loss, consider using a shorter cut-off and a finer PME
> > grid.
> >
> > --
> > *Regards,*
> > *Rahul Suresh*
> > *Research Scholar*
> > *Bharathiar University*
> > *Coimbatore*
> > --
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-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*