[CP2K-user] [CP2K:17782] abrupt termination of the cp2k md simulation with xtb

[Anton Lytvynenko]

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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