Configuring gromacs to use mpirun

User discussions
1

GROMACS version: 2025.3
GROMACS modification: Yes
I have installed the gromacs version for a a standalone PC. However I cannot use MPIRUN command to simulate few replicas of the same simulation. Can I modify the existing version to use mpirun ? If yes, can someone guide me through the process ?

2

Hi @Milash

Yes you can just follow again the installation steps of GROMACS, this time specifying -DGMX_MPI=ON to cmake. You can install the binaries in the same directories as the old ones, so that when you source GROMACS you have access to both gmx and gmx_mpi.

3

Oh! I guess I’ll have to reinstall :( Anyway, Thank you very much @obZehn ! I will try to follow your steps :)