[gmx-users] restarting a simulation

Sadaf Rani sadafrani6 at gmail.com
Mon Apr 6 18:06:42 CEST 2020


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


More information about the gromacs.org_gmx-users mailing list