[gmx-users] continue simulation from intermediate frame instead of last frame

[tarak karmakar]

Hi Justin,
Thanks for the quick reply.

Is there any way to check if the frame is there in .cpt file or not?

I did the following exercise at difference 'time=' values,
gmx_mpi_d convert-tpr -s topol.tpr -f state_prev.cpt -e ener.edr -time
40000 -o topol.tpr

It seems in all the cases, the trajectory gets restarted from the last
frame.


On Wed, Oct 4, 2017 at 1:49 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/4/17 6:26 AM, tarak karmakar wrote:
>
>> Hi All,
>> Is there any way to continue a simulation from an intermediate time scale,
>> (say, from a frame at time=180 ns instead of 190.772 ns)?
>>
>>
> Only if you have the .cpt file that corresponds to that frame.
>
> -Justin
>
> gmx_mpi_d convert-tpr -s topol.tpr -f state_prev.cpt -e ener.edr -time
>> 180000 -o topol.tpr
>> gmx_mpi_d mdrun -s topol.tpr -noappend
>>
>> This does not help as it restarts from the last frame as saved in
>> state.cpt
>> file.
>>
>> ------------------------------------------------------------
>> ---------------------
>> Started mdrun on rank 0 Tue Oct  3 16:15:35 2017
>>             Step           Time         Lambda
>>         95386040   190772.08000        0.00000
>> ------------------------------------------------------------
>> ---------------------
>>
>> I appreciate any help.
>>
>>
> --
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>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
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-- 
Regards,
Tarak