[gmx-users] Doing restart

‪farial tavakoli‬ ‪ farial.tavakoli at ymail.com
Wed Aug 16 01:06:26 CEST 2017

#yiv4389709560 blockquote, #yiv4389709560 div.yiv4389709560yahoo_quoted {margin-left:0 !important;border-left:1px #715FFA solid !important;padding-left:1ex !important;background-color:white;} Dear gmx users
I stoped my md simulation and now i want to restart it. 
I use gromacs 2016.3  and issued this command to perform md:Gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.tpr -n index.ndx -o md_0_1.tprGmx mdrun -deffnm md_0_1
To restart simulation i issuedGmx mdrun -s md_0_1.tpr  -cpi md_0_1.cpt -appendBut faced to an error:
Fatal error:
File appending requested, but 2 of the 3 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 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.

i refered to google but i couldnt understand well what should i type exactly. would you please help me to restart my md simulation?
Thanks in advanceFarial

Sent from Yahoo Mail for iPhone

More information about the gromacs.org_gmx-users mailing list