[CP2K-user] [CP2K:17380] Need help to increase compute speed

[Lucas Lodeiro]

Hello Rev Rana,

>From your input, I see 2 thing that could improve your calculation. First
you use a CUTOFF of 600 and a REL_CUTOFF of 250. This is a little weird to
me... usually REL_CUTOFF is around 60.... using higher values will slow
down your calculation without a real improvement over the calculation
results. Do you do a convergence study of these parameters?
Second, you are adding 200 MOs to your calculation... Obviously you need
some virtual orbitals to use the smearing, but the greater the number of
these, the slower the calculation is. So, 200 is in my opinion too much.
Your system has 62 Cu and 1 C atoms, with 686 electrons in total, this is
343 occupied orbitals (only as a mental exercise). Usually adding 20% more
orbitals is enough. so adding just 70 orbitals would be sufficient, and
make your calculations faster.

Regards - Lucas


El lun, 25 jul 2022 a las 20:01, Dev Rana (<dev.rana3 at gmail.com>) escribió:

> 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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