[CP2K-user] [CP2K:17788] abrupt termination of the cp2k md simulation with xtb

[Alexandra Tsybizova]

Dear Matthias, 

thank you for trying out to run my input file. The problem is reproducible 
for me, but it sounds like the input file is not a problem. I will continue 
to investigate this further. 

Best regards,

Alexandra 

On Friday, 30 September 2022 at 13:04:54 UTC+2 jgh wrote:

> Hi
>
> on a side note. You spend all your CPU time for the orbital localization.
> I would optimize the input parameters (e.g. max steps for localization).
> I would also decrease the SCF convergence (make it tighter).
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Alexandra Tsybizova <alexandra... at gmail.com>
> Sent: Friday, September 30, 2022 10:00 AM
> To: cp2k
> Subject: [CP2K:17782] abrupt termination of the cp2k md simulation with xtb
>
> 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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