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

[SHAHEE ISLAM]

thank you so much.

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 16:52:17 +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
>>>>>> --
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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> -----
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