[gmx-users] continue simulation from intermediate frame instead of last frame
tarak20489 at gmail.com
Wed Oct 4 15:16:15 CEST 2017
In that case, I think I do not have any option. The gmx_mpi_d check has
only the last frame. :(
gmx_mpi_d check -f ../state.cpt
Checking file ../state.cpt
# Atoms 10703
Last frame -1 time 190772.080
Item #frames Timestep (ps)
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
> 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 A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
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