[gmx-users] restarting the crashed run

[Mark Abraham]

Hi,

The default name for that file is confout.gro, which it will be unless you
chose a different name with

gmx mdrun -c nvt.gro

or

gmx mdrun -deffnm nvt

However, you can sometimes
get slightly better results by using

gmx grompp -c whatever -p topol -t nvt.cpt -f npt -o npt

because now the box, coordinates and velocities are read at full precision
from the nvt checkpoint, unlike when you read the npt gro file.

Mark

On Mon, Oct 3, 2016 at 5:39 AM Roshan Shrestha <roshanpra at gmail.com> wrote:

> I had restarted my crash run for NVT equilibration using* gmx mdrun -s
> nvt.tpr -cpi nvt.cpt -v *, the simulation restarted and finished fine, but
> at the end of the simulation I did not get my nvt.gro, which I needed to do
> further NPT equilibration. Where is nvt.gro ? Did I do something wrong, or
> the file has been renamed to something ? Please suggest me. Thanks
>
>
> --
> Roshan Shrestha
> Graduate Student
> Central Department of Physics,Tribhuvan University
> Kathmandu,Nepal
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