Dear
Matthias, <div><br></div><div>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. </div><div><br></div><div>Best regards,</div><div><br></div><div>Alexandra <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 30 September 2022 at 13:04:54 UTC+2 jgh 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;">Hi
<br>
<br>on a side note. You spend all your CPU time for the orbital localization.
<br>I would optimize the input parameters (e.g. max steps for localization).
<br>I would also decrease the SCF convergence (make it tighter).
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Alexandra Tsybizova <<a href data-email-masked rel="nofollow">alexandra...@gmail.com</a>>
<br>Sent: Friday, September 30, 2022 10:00 AM
<br>To: cp2k
<br>Subject: [CP2K:17782] abrupt termination of the cp2k md simulation with xtb
<br>
<br>Dear cp2k community,
<br>
<br>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=1664623026212000&usg=AOvVaw2ad34u_Zr8-fZi4gZQf8VZ">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?
<br>
<br>Thank you and best regards,
<br>
<br>Alexandra
<br>
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