Restart xTB geometry optimization/molecular dynamics

[Mauro Sgroi]

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.

[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

[Julian Heske]

I forgot to mention that you can also add SCF_GUESS RESTART in section CP2K_INPUT / FORCE_EVAL / DFT / SCF to also restart the wavefunction if you have also printed that one out (*.wfn). This may be important if you have a big system and/or decide to change to DFT.

[Mauro Sgroi]

Dear Julian,

thanks a lot for the help and suggestions!

Best regards,

Mauro Sgroi.