[gmx-users] mpi problems: "topol.tpr made for 2 nodes .."

[Mark Abraham]

Soren Enemark wrote:
> Dear all,
> we are currently trying to set up Gromacs to run in parallel on a 3 
> dual-core machines with centOS ver. 4 .
> 
> But we face the following error message when we try to run mdrun_mpi:
> 
> Program mdrun_mpi, VERSION 3.3
> Source code file: init.c, line: 69
> 
> Fatal error:
> run input file topol.tpr was made for 2 nodes,
>              while mdrun_mpi expected it to be for 1 nodes.
> -------------------------------------------------------
> 
> Can anybody help us with this?
> 
> The error message came after running:
> grompp -f md.mdp -c b.gro -p topol.top -v -np 2
> followed by:
> mpirun -np 2 mdrun_mpi -s -v -np 2

The second -np 2 is only needed for old versions of MPI, but I don't 
know if this will help your problem.

Mark