[gmx-users] Continue simulation

[Mark Abraham]

Jack Shultz wrote:
> Is it ok just to use tpbconv, even though we get this message
> "Continuation should be done by loading a checkpoint file with mdrun -cpi"?

It depends on your objective, and you haven't told us enough about your 
.tpr and why your simulation stopped for us to know. See 
http://www.gromacs.org/Documentation/How-tos/Doing_Restarts and 
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

Mark

> ++++++++++++++++++++++++++++++++++
> 
> I have tried mdrun using the -cpi flag
> mdrun -v -x -c -o -e -cpo next.cpt -cpi md.cpt -deffnm md
> 
> Then when I run the next using the next.cpt, it seems to do the next
> time interval because it is actually taking time to compute timesteps
> 
> mdrun -v -x -c -o -e -cpo next2.cpt -cpi next.cpt -deffnm md
> 
> using the checkpoint, i get less standard output telling me the
> tototal simulation time
> 
> while preping the mdrun using  tpbconv -s md.tpr -f md.trr -e md.edr
> -time 2 -o next.tpr
> 
> I get this output.
> 
> starting mdrun 'Protein in water'
> 1500 steps,      3.0 ps (continuing from step 500,      1.0 ps).
> step 500, will finish Wed Nov 25 00:15:43 2009
> step 700, remaining runtime:   258 s
> 
> So should there be any difference in the results then?
>