[gmx-users] Resuming of calculation from last *.cpt
jalemkul at vt.edu
Sat Sep 15 16:06:43 CEST 2012
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 -append
> where md_initial is the name of the files from the run which I want to continue.
> 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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users