large water system calculation with cp2k

Phil G. phil... at aol.com
Fri Sep 16 12:29:00 CEST 2016


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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