[CP2K-user] [CP2K:11947] posting to log file

Patrick Gono patri... at gmail.com
Sat Jul 6 11:05:33 UTC 2019

Dear Raitis,

Could you please attach the output file as well? So that we can get some
idea of the timings.

How many nodes are you using? Is it possible to use more, to speed up the
calculations? Are you limited by memory or the lack of CPUs?

Finally, if you have to restart a calculation, especially an MD, you should
choose to start from an already computed wavefunction file (if you're not
already doing it):

    WFN_RESTART_FILE_NAME    *project name*-RESTART.wfn               !
default naming convention
    &END SCF

This should speed up any restarted simulation, as you don't have to solve
the KS equations from scratch at the beginning.

On Thu, 4 Jul 2019 at 15:41, Raitis <raitis... at gmail.com> wrote:

> Hi,
> I am new to the cp2k and I am trying to calculate the Raman spectra by
> following this tutorial
> <https://brehm-research.de/files/spec_tutorial_2018.pdf>. I am having
> several questions about cp2k performance/way of calculating things:
> 1. Is it normal that for several first hours of my calculations there are
> nearly no output in the log file (it prints all the cp2k and quickstep
> related information and then nothing for a while). Is it supposed be like
> that or something might be wrong? What is happening during this time.
> 2. The walltime on my server is 2 days and I cannot finish all the
> simulation in this time, therefore I am continuing it using the .restart
> file. But than again, once I restart the simulation, there is this long few
> hour time were nothing is written in the log file, and only later the
> actual simulation data are printed.
> Raitis
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