Restarting simulation with increased box height

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3 years 4 months ago #768 by saleheen
Hi everyone!

I was trying to restart a GCMC simulation with increased box height. My initial calculation had 49 angstrom box height with 10 million steps. I wanted to restart the calculation with 69 angstrom box height for another 10 million steps, but when the calculation runs I can see the box volume doesn't change. Can anyone suggest any solution to this or is it not possible to restart a calculation with a different box size?

Thank you so much!
Saleheen

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3 years 4 months ago #770 by ejmaginn
You need to update the box dimensions in the checkpoint file as desired and then do a standard restart from checkpoint. If you just update the input file, the checkpoint file will over write it.
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3 years 4 months ago #772 by ejmaginn
Also from Jindal Shah:

The user will also have to update the inverse of the box matrix as well in the checkpoint file. An alternate way would be to use a restart file just with coordinates and supply box dimensions in the input file.
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