Dear Anton, <div><br></div><div>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. </div><div><br></div><div>Best regards,</div><div><br></div><div>Alexandra </div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 30 September 2022 at 12:09:40 UTC+2 anton.s.l...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
  
    
  
  <div>
    <p>Dear Alexandra,</p>
    <p>did you try to use the trunk version with some bugs fixed (it
      could be not the case of your particular problem, but anyway)?</p>
    <p>Yours,</p>
    <p>Anton<br>
    </p>
    <div>30.09.2022 10:00, Alexandra Tsybizova
      пише:<br>
    </div>
    <blockquote type="cite"></blockquote></div><div><blockquote type="cite">
      
      Dear cp2k community, 
      <div><br>
      </div>
      <div>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, (<a href="https://groups.google.com/g/cp2k/c/QWeC0KAgr2A" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/g/cp2k/c/QWeC0KAgr2A&source=gmail&ust=1664620579504000&usg=AOvVaw3rIIQF8-gJ-DrrAZogZtVA">https://groups.google.com/g/cp2k/c/QWeC0KAgr2A</a>)
        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? </div>
      <div><br>
      </div>
      <div>Thank you and best regards,</div>
      <div><br>
      </div>
      <div>Alexandra </div></blockquote></div><div><blockquote type="cite">
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</blockquote></div>

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