[CP2K:8536] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards

Luis Ruiz Pestana lar... at lbl.gov
Sun Jan 15 18:17:19 UTC 2017

Hi Andreas,

Thanks for the suggestion. Unfortunately, the simulation still crashes when
the first MC move is attempted. Please, let me know if there is anything
else I could do. Thanks for your time!


On Tue, Jan 10, 2017 at 2:34 AM, Andreas Glöss <andreas... at gmail.com>

> Dear Luis,
> I gave it a try. hmc.inp (the QS-MC) runs fine here (>14 MC steps), while
> bias_template.inp stops - no SegFault - with a message about a missing file
> during write. The latter is definitely a bug and will be fixed. As a quick
> workaround specify:
>     RESTART no
>     RESTART_FILE_NAME dummy_restart_file
> in the MC section. It seems that the default file name is missing in
> 'write_mc_restart' and CP2K tries to write the file, even thought it will
> not be used afterward.
> Does this solve your problem - for now?
> Best regards,
> Andreas
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Luis A. Ruiz Pestana, PhD
Postdoctoral Fellow
University of California, Berkeley
Lawrence Berkeley National Laboratory
Berkeley, CA 94720
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