GROMACS version: 2020
GROMACS modification: Yes/No
As below I like to continue four independent simulations together using multidir:
gmx_mpi mdrun -multidir 1 2 3 4 -s topol.tpr -deffnm md -g md.log -cpi md.cpt -noappend
The md.cpt file corresponding to each simulation exists inside each directory, each single simulation can be continued individually, but with multidir the simulation do not work with below error:
simulation checkpoint files were from the following respective
Simulation 0: 7
Simulation 1: 9
Simulation 2: 11
Simulation 3: 10
Multi-simulations must all start in the same way, either a new
simulation, a restart with appending, or a restart without appending.
MPT ERROR: Rank 0(g:0) is aborting with error code 1.
Process ID: 47980, Host: r4i0n6, Program: /p/app/gromacs/gromacs-2020.1/bin/gmx_mpi
MPT Version: HPE MPT 2.20 08/30/19 04:33:45
MPT: --------stack traceback-------
For more information and tips for troubleshooting, please check the GROMACS
website at Errors - Gromacs
However, the checkpoint files you specified were from different
simulation parts. Either remove the checkpoint file from each directory,
or ensure each directory has a checkpoint file from the same simulation
part (and, if you want to append to output files, ensure the old output
files are present and named as they were when the checkpoint file was
Would you please let me know what might be the reason?