[gmx-users] Resuming of calculation from last *.cpt
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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