[gmx-developers] how to extend a run using tpbconv?

Berk Hess hessb at mpip-mainz.mpg.de
Tue Sep 16 17:00:20 CEST 2008


Extending is only required if you want more steps then you initially set 
in your mdp file.

The procedure is to first modify only nsteps in your tpr file and then 
continue from the checkpoint file:
1 tpbconv -s old -extend (or -until or -nsteps) -o new
2 mdrun -s new -cpi file.cpt


andrea spitaleri wrote:
> Hi then,
> I see that now gromacs can read checkpoint file. Which is now the 
> right procedure to extend a simulation using tpbconv?
> 1. tpbconv -s file.tpr -f file.cpt -extend 1000 -o new
> or
> 1. tpbconv -s file.tpr -f file.trr -extend 1000 -o new
> 2. mdrun -s new
> or
> 2. mdrun -s new -cpi file.cpt
> Then, do I need to keep the same number of cpus of the previous run or 
> I can change?
> thanks in advance
> Regards,
> andrea

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