large water system calculation with cp2k
phil... at aol.com
Fri Sep 16 12:29:00 CEST 2016
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
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.
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
> I would try both out and see which one can converge and which is faster.
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