[gmx-users] Resuming of calculation from last *.cpt
jmsstarlight at gmail.com
Sat Sep 15 16:11:58 CEST 2012
yes, the initial files were named as the md_initial
the simulation was resumed correctly but all output data was saved
into new set of files with the default names. In my case I want that
the resummed simulation data will write to the existing (md_initial)
files without creation of new trajectory and other files.
2012/9/15 Justin Lemkul <jalemkul at vt.edu>:
> On 9/15/12 10:03 AM, James Starlight wrote:
>> In accordance to the manual I've re-launched my simulation by the command
>> mpiexec -np 48 mdrun_mpi.openmpi -v -s md_initial -cpi md_initial
>> where md_initial is the name of the files from the run which I want to
>> As the result this produce new files with the default names traj.trr
>> ener.edr etc. In those files the trajectory have been calculated from
>> the last frame of the md_initial.cpt file. So as the result I've
>> obtain again 2 set of output files ( from old and new runs). IS it
>> possible to continue the calculations and save output within the
>> existing files (md_initial) without creation of new ones ?
> The names of the files produced depend on what is stored in the .cpt file.
> mdrun will only append to files with those names. I don't have a clear
> picture of what you've done so it's impossible to say whether or not this is
> the expected outcome, but the checkpointing feature is very robust so I
> suspect it is. Were all of your file names originally called md_initial?
> If you've re-named them, the appending will fail for that very reason.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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