[CP2K-user] [CP2K:17006] Re: Concern with RESTART and GEO_OPT

[Sam Broderick]

Hi Oliver

Can't really help other than to say I have observed this as well.

Kind Regards

Sam

On Wednesday, May 18, 2022 at 5:43:13 PM UTC+2 Oliver wrote:

> Hi cp2k users,
> I would like to address a concern which i came through recently when my 
> cp2k program crashed for some reason. I'm doing a geometry optimization on 
> an atomic system with the Gradient Conjugate option (CG) and default values 
> for CG keywords. While restarting the program, i discovered that the two 
> "new" first iterations were done with the Steepest Descent method (SD) and 
> that the third one was using CG method. Unfortunately, the System's energy 
> jumps a bit from the last value calculated before cp2k crashed while using 
> CG during this iteration. As a consequence, the atomic configuration is 
> blurred and it seems that the optimization process couldn't return anymore 
> to the optimization path found before the crash. 
> I tried to play with keywords Max_Steep_Steps and Restart_Limit, but 
> nothing changes.
> Does anyone could give me some advice on how to force cp2k to only use CG 
> for the "new" iterations when restarting the program.
> Thanks in advance for the help.
> Oliver
>

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