[gmx-users] how to restart a job in grmacs

[SHAHEE ISLAM]

thank you so much for your reply.
-extend 5000 what does it signify.if the time step is 2 fs then by
simply multiplying these two it will give 10 ns.
thanking you

On 12/27/18, spss4 at iacs.res.in <spss4 at iacs.res.in> wrote:
>   ----- Message from SHAHEE ISLAM <islamshahee at gmail.com> ---------
>     Date: Thu, 27 Dec 2018 16:16:18 +0530
>     From: SHAHEE ISLAM <islamshahee at gmail.com>
> Reply-To: gmx-users at gromacs.org
> Subject: [gmx-users] how to restart a job in grmacs
>       To: gmx-users at gromacs.org
>
>> hi,
>> i have run a simulation for 10 ns but after 4 ns due to power off the
>> job stopped.Then using this gmx mdrun -s md_0_10ns.tpr -cpi
>> md_0_10ns.cpt,continue the left simulation.Now after normal
>> termination of 10 ns how i wll do the next 5 ns simulation after this
>> 10 ns.
>> thanking you
>> shahee
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>
> Hi
> You can extend the job by generating a new tpr file
> gmx convert-tpr -s old.tpr -extend 5000 -o new.tpr
> then restart the job
> gmx mdrun -s new.tpr -cpi state.cpt
>  This will continue the run from 10 ns.
> Sunipa
> ----- End message from SHAHEE ISLAM <islamshahee at gmail.com> -----
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