[gmx-users] restarting run on GPU

pratibha kapoorpratibha7 at gmail.com
Fri Mar 28 09:12:38 CET 2014

Hi all.

I have done simulations on CPU but it has got crashed due to disk space. Now
I would like to restart my run but on GPU.

Will it be correct to restart run using following commands:
tpbconv -s previous.tpr -o new.tpr
My previous.tpr has group cut-off scheme but my new.tpr has verlet cut-off
scheme (I am not using extend option since I want my total run time to be
same as previous) and then using:
mdrun -v -s new.tpr -cpi state.cpt -nappend

Thanks in advance.

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