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

Raitis raitis... at gmail.com
Sat Jul 6 12:36:37 UTC 2019

Thank you for the answer, Patrick.

Here is the output of one of the simulations (i cut out most of the 
non-interesting data as the file was to large to attach).
I am running on 1 node with 12 cores. I tried to to run on more nodes, but 
by running with mpirun -np 36 cp2k.popt it was even slower. I will get in 
touch with our server administrator to understand how to run it properly on 
more than one node.

Thank you for the suggestion. I thought that this might have something to 
do with wave function recalculations at the restart, but i could not figure 
out how to write this information from the first simulation. Will modify 
the input and try it this way.


On Saturday, July 6, 2019 at 2:05:48 PM UTC+3, Patrick Gono wrote:
> 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):
> &DFT
>     ...
>     WFN_RESTART_FILE_NAME    *project name*-RESTART.wfn               ! 
> default naming convention
>     &SCF
>         SCF_GUESS    RESTART
>         ...
>     &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 <rai... at gmail.com <javascript:>> 
> 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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