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

[Justin Lemkul]

On 9/13/12 1:12 AM, James Starlight wrote:
> Dear Gromacs Users!
>
>
> I'm looking for possible way to resume trajectory calculations after
> that calculations have been stoped.
>
>
> Typically in such cases I start new task using cpt file from
> incomplete run. This produce new trajectory which start from the last
> frame of previous run. After that I have to merge both files.
>
> Is there any way to go on sinulation in the existed files from the
> last frame of incomplete run without creating of new ones?
>

You can only continue from the last frame if you have a checkpoint file that 
corresponds to that frame.  Use of the -append flag with mdrun will append to 
existing files rather than creating new ones.  This should be default behavior 
in Gromacs 4.5.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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