[CP2K-user] [CP2K:17784] abrupt termination of the cp2k md simulation with xtb

[Alexandra Tsybizova]

Dear Anton, 

Thank you for your answer. I am using cp2k v.8.2, that is what we have 
available on the cluster. I haven't tried the trunk version. 

Best regards,

Alexandra 



On Friday, 30 September 2022 at 12:09:40 UTC+2 anton.s.l... at gmail.com wrote:

> Dear Alexandra,
>
> did you try to use the trunk version with some bugs fixed (it could be not 
> the case of your particular problem, but anyway)?
>
> Yours,
>
> Anton
> 30.09.2022 10:00, Alexandra Tsybizova пише:
>
> Dear cp2k community,  
>
> I have been experiencing weird errors when I try to run md simulations 
> with cp2k, when I use xtb method. The calculation seems to run fine for the 
> first 130 steps or so, and then abruptly crashes with a signal 6 (SIGABRT). 
> In the past, I used similar inputs to run dft trajectories, and they all 
> finished normally. Browsing this forum I found that similar behavior 
> (termination with a signal 6 (SIGABRT)) was reported by one of the users 
> previously, (https://groups.google.com/g/cp2k/c/QWeC0KAgr2A) and in that 
> case was solved by removing a duplicate line from the input. I checked my 
> input for duplicate lines and could not find any, however. Could you help 
> me identify where the problem might be? 
>
> Thank you and best regards,
>
> Alexandra 
>
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