Hi, Justin I have 17 replicas, so I got {md0.cpt,md0_prev.cpt},
......{md16.cpt,md16_prev.cpt}. Then I told gromacs to restart from the
_prev.cpt using the following command: mpirun -np 17 mdrun -deffnm md -multi
17 -noddcheck -replex 50000 -nsteps 100000000 -cpi md_prev
However, it seems that Gromacs neglect the cpi option and rerun from step 0...
> On 10/26/16 11:05 PM, ??? wrote:
> > Hi?
> > I have 17 replicas for a simulation, and Gromacs outputs two cpt files
> > for each replica: md*_prev.cpt and md*.cpt
> > I know I can restart the simulation from checkpoint using the command
> > "mpirun -np 17 mdrun-deffnm md -multi 17 -noddcheck -replex 50000 -nsteps
> > 100000000 -cpi md", but how could I restart the simulatio from md*_prev.cpt
> > rather than the md*.cpt?
> > Thanks a lot for your help.
> >
>
> Tell mdrun to do that with -cpi md_prev.cpt instead of what you're doing now,
> which is -cpi md.cpt
>
> -Justin
>
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalem...@outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
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