[gmx-users] Checkpoint files error

Mark Abraham mark.j.abraham at gmail.com
Sun Jul 2 11:47:56 CEST 2017


Use grompp -t state.cpt to do an exact continuation while changing the tpr
settings. As you saw, mdrun -cpi expects things to stay the same. The gro
file has lower precision, so should be used for visualization convenience


On Sat, 1 Jul 2017 19:12 Apramita Chand <apramita.chand at gmail.com> wrote:

> Dear All,
> After equilibration, I want to pass on the checkpoint files state.cpt  for
> production run for which I give the command
> g_mdrun -s md.tpr -c md.gro -o md.trr -cpi state.cpt -cpo state_md.cpt
> The job terminates with error that output files for checkpoint files are
> insufficient
> Just 1 out of 3files are present
> Required: npt.trr ,npt.edr
> I have the above mentioned files in the folder ,still the error message
> exists
> What is the correct procedure to pass checkpoint files?
> Also,for generation of tpr file,we use .gro files from the last run.what
> are the advantages of using .cpt files? Are they essential?
> Thanks in advance for your suggestions
> Yours sincerely
> Apramita
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