[gmx-users] GPU-Note

Szilárd Páll pall.szilard at gmail.com
Mon Sep 18 18:57:24 CEST 2017

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.


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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