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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Alexandra<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Your input runs fine for me (stopped only after 516 steps because of the time limit). Try to run the job again to see if the problem is reproducible.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Alexandra Tsybizova <alexandratsybizova@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Friday, 30 September 2022 at 10:01<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17782] abrupt termination of the cp2k md simulation with xtb<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear cp2k community, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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">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? <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you and best regards,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Alexandra <o:p></o:p></p>
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