[gmx-users] Resuming of calculation from last *.cpt

[Justin Lemkul]

On 9/13/12 9:56 AM, James Starlight wrote:
> Justin,
>
> I've used
>
>
> grompp -f md_sd.mdp -c start.gro -t incomplete.cpt -p topol.top -o
> incomplete.tpr
> mpiexec -np 48 mdrun_mpi.openmpi -v -deffnm incomplete -append
>
> where incomplete.cpt was checkpoint from previous run and -o
> incomplete.tpr was the name for new trajectory (in that case its equal
> to the name of old trajectory )
>
> that produce new .trr .edr and other files and back up old ( e.g crete
> #incomplete.trr etc) ones instead of continuation of the existing (
> incomplete ) trajectory
>
> What I've done wrong?
>

You shouldn't be invoking grompp at all.

http://www.gromacs.org/Documentation/How-tos/Doing_Restarts#Version_4.x

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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