Restarting simulation with increased box height
- saleheen
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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
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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- ejmaginn
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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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- ejmaginn
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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.
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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