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

Justin Lemkul jalemkul at vt.edu
Thu Sep 13 11:40:53 CEST 2012

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


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