large water system calculation with cp2k

Phil G. phil... at aol.com
Wed Sep 21 09:40:16 CEST 2016


Now the first attempt of geometry optimization was done and it looks that 
the result is not good. 
I think the reason must be the definition in the SCF section.

The files are attached here:
- input file
- output file

What is the source of an error or of the problem?

Am Freitag, 16. September 2016 12:29:00 UTC+2 schrieb Phil G.:
>
> Dear Samuel,
>
> thank you for your suggestions. I will try first without curvy_steps 
> section and see what the result is. After that I start with curvy_steps 
> (after deleting TRS4).
>
> Unfortunately our super computer system does not still support OpenMPI 
> fully, but there are some newly updated versions of MPI for faster parallel 
> computations.
> So I have to write the code with "srun" and set the number of nodes and 
> tasks-per-node as high as possible. Let's see how fast and effective it 
> works. After finishing a part of the simulation I will give an overview of 
> performance results here.
>
> Kind regards,
>
> Phil
>
> Am Freitag, 16. September 2016 11:23:45 UTC+2 schrieb Samuel Andermatt:
>>
>> OPTION 1 (more stable):
>> delete PURIFICATION_METHOD TRS4
>> OPTION 2 (probably better performance):
>> delete curvy_steps section
>> add MIXING_FRACTION 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_MIXING_FRACTION> 
>> 0.2
>>
>> I would try both out and see which one can converge and which is faster.
>>
>
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