[gmx-users] Continue simulation
Mark.Abraham at anu.edu.au
Wed Nov 25 01:17:43 CET 2009
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
> 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?
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