[gmx-users] How to set more mpi for the REMD run?

[ZHANG Cheng]

I am using the same files based on Mark Abraham's REMD tutorial, except using a recent Gromacs version (gromacs/2019.3).http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/An_introduction_to_replica_exchange_simulations%3A_Mark_Abraham%2C_Session_1B


For Stage 1 of the tutorial, when "#$ -pe mpi 4" is used, it can be run successfully:
gerun mdrun_mpi -v -multidir ./equil[0123]


However, when "#$ -pe mpi 12" is used with the same command, the error message told me as the below. Can I ask how to properly set more mpi? 




Program:     mdrun_mpi, version 2019.3
Source file: src/gromacs/domdec/domdec.cpp (line 2403)
MPI rank:    6 (out of 12)


Fatal error:
There is no domain decomposition for 3 ranks that is compatible with the given
box and a minimum cell size of 0.8875 nm
Change the number of ranks or mdrun option -rcon or -dds or your LINCS
settings
Look in the log file for details on the domain decomposition


For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6