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

Amami Haruka amami... at gmail.com
Mon Mar 8 17:38:29 UTC 2021

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/20210308/8aa459ae/attachment.htm>

More information about the CP2K-user mailing list