[CP2K-user] Allow the restart file to have the same termination point

[fa...@gmail.com]

Hi,

the MAX_STEPS keyword in the MD section is what you are looking for:
https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD.html#MAX_STEPS

Cheers,
Fabian

On Monday, 8 March 2021 at 18:38:29 UTC+1 am... at gmail.com wrote:

> Hi,
> Say if I have a QM/MM input file that asks to run 200000 steps. The 
> cluster killed the job in 180000 steps due to timeout.
> When I resume the calculation with 
>
> cp2k.psmp -i prod.restart
>
> The restart file knows that it is currently in 180000 steps and it needs 
> to run 200000 steps but won't stop when 200000 steps are reached. I imagine 
> that it would run a further of 200000 steps. 
> I wonder if it is better that the restart function will take into account 
> the current step and only run the number of steps that it needs to run? 
> Thank you.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210308/74d0c014/attachment.htm>