[CP2K-user] [CP2K:17784] abrupt termination of the cp2k md simulation with xtb

[Krack Matthias (PSI)]

Hi Alexandra

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.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Alexandra Tsybizova <alexandratsybizova at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Friday, 30 September 2022 at 10:01
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17782] abrupt termination of the cp2k md simulation with xtb

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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