[gmx-users] MPIRUN

[Mehmet Suezen]

Chandrasekar Ramamoorthy wrote:
> 
> If i run the command mpirun -c 16 -c2c -O mdrun_mpi
> ... i get the error message
> could not invoke mdrun_mpi from n1: no such file or
> directory.
> 
> However, if i run the command as follows
> 
> mpirun -s n0 -c 16 ...
>  mpirun starts running. Is this the way to run
> mdrun_mpi in parallel. Can someone please explain?

check your mdrun arguments (-np) and you should generate tpr
file for corresponding number of processors with grommp.

Ex: $>grompp_mpi -f my.mdp -p my.top -c my.gro -o my.tpr -np 2
    $>mpirun -np 2 mdrun_mpi -s my.tpr -o my.trr  -c my.gro -v -g my.log
-np 2

But  you should boot lam with 2 processor for this case.*(or in *MPICH
provide -machinefile )


cheers,

Mehmet