Hi,
I am doing Replica exchange molecular dynamics and I am new for this molecular dynamics. I just want to know how can i continue the production run of replica exchange. If i have 8 replica and somehow my job has stopped then how can i continue the production run
command line of production run is:
mpirun -np 64 gmx_mpi mdrun -v -deffnm remd -multi 8 -replex 100
I got 8 cpt file for 8 replica so i have to add all those 8 cpt file in the command line for continue.
thank you
Hi,
The -multi option was removed in GROMACS 2019, https://manual.gromacs.org/current/release-notes/2019/major/removed-functionality.html, partially for adding unnecessary complexity, like you have encountered. What I would suggest trying, but I do not know if it will work, is to just run mpirun -np 64 gmx_mpi mdrun -v -deffnm remd -multi 8 -replex 100 -cpi. It is possible that there is an automatic mechanism to deduce the checkpoint names.
Unless there are specific reasons to use such an old version I would suggest upgrading to a more recent one. The -multidir functionality, separating the multiple runs in separate directories, is more reliable.
I’m sorry that I can’t provide any easy solution to your problem.
Thank you so much for your instant reply .