[gmx-users] Restarting a run

Justin A. Lemkul jalemkul at vt.edu
Thu May 24 06:37:02 CEST 2012

On 5/23/12 10:26 PM, Shyno Mathew wrote:
> Dear Gromacs users,
> I have question about restarts
> First I did 50 ns (time step 2fs, total steps 25*10^6) run for my system. Then
> to extend the run to another 50 ns, I used the following method, :
> tpbconv_dp -s equil_01.tpr -nsteps 50000000 -o equil_02.tpr
> Since I am doing a mutation study, I have multiple runs to analyze. What I have
> noticed is, that some of the runs didn't complete, so to achieve completion
> should I use the same step as above, but with new .tpr file name, for eg:
> tpbconv_dp -s equil_02.tpr -nsteps 50000000 -o equil_03.tpr

If a run stops prematurely, you do not need to re-invoke tpbconv, simply pick up 
from the previous checkpoint with mdrun -cpi -append.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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