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

Amami Haruka amami... at gmail.com
Tue Mar 9 10:53:05 UTC 2021

Hi Fabian,
For other people that are interested in achieving this. One would need have 
both STEP and MAX_STEPS 

Where not stating the step would only allow the simulation to run for 3 
On Monday, 8 March 2021 at 18:33:42 UTC fa... at gmail.com wrote:

> 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.
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