[CP2K-user] [CP2K:17786] abrupt termination of the cp2k md simulation with xtb

[Jürg Hutter]

Hi

on a side note. You spend all your CPU time for the orbital localization.
I would optimize the input parameters (e.g. max steps for localization).
I would also decrease the SCF convergence (make it tighter).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Alexandra Tsybizova <alexandratsybizova at gmail.com>
Sent: Friday, September 30, 2022 10:00 AM
To: cp2k
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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