[OMPI users] mpi and gromacs

[Mahmood Naderan]

Hi
Although not directly related to ompi, I would like to know if anybody uses
gromcas with mpi support? The binary is gmx_mpi and it has some options for
threading. However, I am also able to run that by using running mpirun
before gmx_mpi.


So, it is possible to run

gmx_mpi ....

and

mpirun -np 4 gmx_mpi....

Is the second command OK? Seems to be a two layer mpi calls which may
degrade the performance.

Any thoughts?

Regards,
Mahmood