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

[spss4 at iacs.res.in]

  ----- Message from SHAHEE ISLAM <islamshahee at gmail.com> ---------
    Date: Thu, 27 Dec 2018 16:41:21 +0530
    From: SHAHEE ISLAM <islamshahee at gmail.com>
Reply-To: gmx-users at gromacs.org
Subject: Re: [gmx-users] how to restart a job in grmacs
      To: gmx-users at gromacs.org

> 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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>
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Hi
-extend 5000 means you want to extend 5000 ps or 5 ns extra after 10 ns. So
your final trajectory will be for 15 ns.

Sunipa

----- End message from SHAHEE ISLAM <islamshahee at gmail.com> -----