GROMACS version:
GROMACS modification: Yes/No
Here Post your question: I am trying to restart my simulation from the last checkpoint, which is at 122 ns. I want to rerun it up to 200 ns, but when I give the following command, it’s not happening :
gmx mdrun -v -s pull.tpr -cpi pull.cpt -append -deffnm pull
Output file appending has been requested,
but some output files listed in the checkpoint file pull.cpt
are not present or not named as the output files by the current program:
Expect output files present:
pull.log
pull.xtc
pull.trr
pull.edr
Expected output files not present or named differently:
pull_pullx.xvg
pull_pullf.xvg
Program: gmx mdrun, version 2018
Source file: src/gromacs/mdrunutility/handlerestart.cpp (line 179)
Fatal error:
File appending requested, but 2 of the 6 output files are not present or are
named differently. For safety reasons, GROMACS-2016 and later only allows file
appending to be used when all files have the same names as they had in the
original run. Checkpointing is merely intended for plain continuation of runs.
For safety reasons you must specify all file names (e.g. with -deffnm), and
all these files must match the names used in the run prior to checkpointing
since we will append to them by default. If you used -deffnm and the files
listed above as not present are in fact present, try explicitly specifying
them in respective mdrun options. If the files are not available, you can add
the -noappend flag to mdrun and write separate new parts. For mere
concatenation of files, you should use the gmx trjcat tool instead.
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation
Can u pls look into tell me why it is not running?