[gmx-users] continuing the terminated simulation

Ankita Naithani ankitanaithani at gmail.com
Wed Oct 30 10:36:19 CET 2013

Hi Delara,

To continue a crashed simulation you just need to type in the following
command without deffnm md.

mdrun -s md_0_1.tpr -cpi md_0_1.cpt

You can check the link here:

The continuation is down via the .cpt file. the _prev.cpt is just a backup
copy and you need only .cpt file to begin the crashed run.
The difference is explained here:



On Wed, Oct 30, 2013 at 9:26 AM, delara aghaie <d_aghaie at yahoo.com> wrote:

> Dear Gromacs users
> Hello,
> I use gromacs version 4.5.5. I have started with Lysozime in water
> simulation. (Justin tutorials)
> The md part of simulation was terminated. Now I want to continue the
> simulation from the interruption point. Is this command line correct?
> mdrun -deffnm md_0_1      -s    md_0_1.tpr       -cpi
> md_0_1.tpr.cpt???
> I am not sure whether to use only -cpi md_0_1.tpr.cpt with mdrun command
> or both .tpr and .cpt files???
> another question is that whether continuing the simulation should be done
> via file md_0_1.tpr.cpt  or md_0_1.tpr_prev.cpt ? and what in the
> difference between them?
> Thanks in advance
> Regards
> D.M
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Ankita Naithani

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