On 4/7/20 11:47 AM, Daniel Burns wrote:
You should also have an "md10.cpt" in addition to the "md10_prev.cpt"? If
so, replace it in your command with just the md10.cpt file. If you don't
have it, try renaming your "_prev.cpt" file to just "md10.cpt".
The issue is not with the naming of the checkpoint file but with the
output files specified within the checkpoint.
The simplest workaround here is simply to use -noappend and concatenate
output later. If one moves files around, sometimes the appending
mechanism can break for reasons that are still unclear to me.
-Justin
Dan
On Mon, Apr 6, 2020 at 11:06 AM Sadaf Rani <sadafra...@gmail.com> wrote:
Dear Gromacs users
I am restarting a simulation with the following command:-
mpirun gmx_mpi mdrun -s md10.tpr -cpi md10_prev.cpt -append
However, I am getting following error message. All the below-named files
are there in my directory but it still complains the same.
Inconsistency in user input:
Some output files listed in the checkpoint file md10_prev.cpt are not
present
or not named as the output files by the current program:)Expected output
files
that are present:
Expected output files that are not present or named differently:
md10.log
md10.xtc
md10.trr
md10.edr
md10.xvg
To keep your simulation files safe, this simulation will not restart.
Either
name your
output files exactly the same as the previous simulation part (e.g. with
-deffnm), or
make sure all the output files are present (e.g. run from the same
directory
as the
previous simulation part), or instruct mdrun to write new output files with
mdrun -noappend.
In the last case, you will not be able to use appending in future for this
simulation.
I also tried without -append option.
Please correct me if I am wrong somewhere.
Thanks.
Sadaf
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