[CP2K-user] [CP2K:17789] Re: abrupt termination of the cp2k md simulation with xtb

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Fri Sep 30 11:58:26 UTC 2022

HI Alexandra,

Have you considered trying DFTB+ (https://dftbplus.org/) ?  It has the xTB 
Hamiltonians and they have precompiled binaries which are super easy to use.

I've used it a few times for some periodic calculations and it works nicely.


On Friday, September 30, 2022 at 4:00:37 AM UTC-4 Alexandra Tsybizova wrote:

> 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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