[CP2K-user] [CP2K:12455] cp2k performance

[Patrick Gono]

Hello,

Could you please provide us with the input file, the output files for
different runs, and the job submission script? Without this information it
is impossible to know what the issue could be.

Yours sincerely,
Patrick Gono

On Tue, Nov 5, 2019 at 6:32 AM SS <shya... at gmail.com> wrote:

> Dear CP2K users,
>
> I was trying to run the AIMD simulation of my system containing 271
> atoms(metal complex and water molecules). I am not getting a scale-up in
> performance in parallel runs as I go from 8 to 16 and then to 32
> processors. It's taking almost the same time to complete the same number of
> MD steps.
>
> I am using the following command
>
> mpirun -np $np cp2k.popt  inp > out
>
> and I am running on an HPC cluster (CPU).
>
> What could be the reason?
> Expecting a reply
>
> Thank you
>
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