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

[Alexandra Tsybizova]

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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