[CP2K-user] [CP2K:17379] Need help to increase compute speed

[Nicholas Winner]

Looks like you can improve your MGRID section. Try a relative cutoff of 50,
which should be sufficient for most calculations. You can even go down to
40 if you need.

Then, set CUTOFF by taking the largest exponent in your basis set and
multiplying it by REL_CUTOFF. In your case it is ~6 for both Cu and C. 6.13
* 50 = 306.5 ~= 310

&MGRID

  CUTOFF 310

  REL_CUTOFF 50

&END

Give that a try.

On Mon, Jul 25, 2022 at 4:01 PM Dev Rana <dev.rana3 at gmail.com> wrote:

> Hello,
>
> I'm having some trouble conducting an MD simulation. Each SCF iteration
> takes about 100-200 seconds taking about 15-30 iterations per MD step.
> Could someone experienced take a look at my input file to see if there is
> any input which could be added/removed to increase speed? I've attached my
> restart file containing all information.
>
> I'm using a computing node with openMPI OMP threads set to 2, and 64 cores
> on a single exclusive node (no multi-node delays).
>
> Best Regards,
> Devyesh Rana
>
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