[CP2K-user] Restart xTB geometry optimization/molecular dynamics

[Julian Heske]

Dear Mauro,

in principle you can restart the calculation via external file by:


&EXT_RESTART
  RESTART_FILE_NAME ./path/to/file/*.restart
&END EXT_RESTART

Therefore, you need a restart file of the time/optimization step, from 
which you want to restart the calculation. Did you print out a restart file?

As default, all parameters are now used from the external restart file (at 
which you can take a closer look) and not from the input file anymore. The 
calculations runs as if you have use the restart file directly as input 
(which you can alternatively also do). If you want some parameters to still 
be taken from the initial input file, you can change the corresponding 
RESTART_* parameter to .FALSE. in the section above .

Best,
Julian

mauro... at gmail.com schrieb am Montag, 8. Februar 2021 um 15:47:19 
UTC+1:

> Dear all,
> my name is Mauro Sgroi.
> I'm working on the molecular dynamics of liquid electrolytes with the xTB 
> method.
> I would need to restart geometry optimizations/molecular dynamics runs but 
> I'm not able to understand from the manual the right combination of keyword 
> to use in the EXT_RESTART section of the input.
>
> Is there any example/howto that you can suggest?
>
> Thanks a lot and best regards,
> Mauro Sgroi.
>
>
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