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

[Justin Lemkul]

On 9/15/12 10:33 AM, James Starlight wrote:
> There is no errors in the filenames
>
> In the above example init and initial names were used for simplicity :)

What you accomplished was confusion.  Always use real file names.  If you know 
enough to filter information and create a false reality, you'd probably be able 
to solve the issue without us ;)

> Actually the name of the simulation was md_a2a_pope_SD
>
> so I've used
> mpiexec -np 48 mdrun_mpi.openmpi -v -cpi md_a2a_pope_SD -deffnm
> md_a2a_pope_SD -append
>
> and eror was
>
> Fatal error:
> Failed to lock: md_a2a_pope_SD.log. Already running simulation?
>
>
> from cpt file after dump
>
> output filename = md_a2a_pope_SD.log
>

I have seen this sometimes for unknown reasons.  The solution is to use 
-noappend and concatenate later.  Using the .cpt file guarantees a faithful 
continuation of the job; that's what is most important.

-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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