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

fa...@gmail.com fabia... at gmail.com
Mon Mar 8 18:33:42 UTC 2021


the MAX_STEPS keyword in the MD section is what you are looking for:


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.
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