[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 16:52:17 +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
> is the trajectory wil be from 0-15 ns or it will be from 10-15 ns.
>
> 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 16:41:21 +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
>>>>> --
>>>>> Gromacs Users mailing list
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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> -----
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>
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It will be from 0 to 15 ns. When you will run the job after extending the
job it will update the trajectory after 10 ns. 

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