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

[tarak karmakar]

In that case, I think I do not have any option. The gmx_mpi_d check has
only the last frame. :(

Command line:
  gmx_mpi_d check -f ../state.cpt

Checking file ../state.cpt

# Atoms  10703
Last frame         -1 time 190772.080


Item        #frames Timestep (ps)
Step             1
Time             1
Lambda           1
Coords           1
Velocities       1
Forces           0
Box              1

Thanks for your replies. I appreciate it.


On Wed, Oct 4, 2017 at 3:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/4/17 9:06 AM, tarak karmakar wrote:
>
>> 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.
>>
>>
> The .cpt files are always overwritten unless you tell mdrun to keep them.
> You can inspect the contents of any given .cpt file with gmx check.
>
> -Justin
>
>
> --
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> Assistant Professor
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-- 
Regards,
Tarak