Mark Abraham <[EMAIL PROTECTED]> skrev:
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.Thanks for taking the time to answer, I really appreciate this!I tried:grompp -f md.mdp -c b.gro -p topol.top -v -np 2followed by:
mpirun -np 2 mdrun_mpi -s -vwith the same result as previously. Was this what you meant?If so, are there any other flags that I could try to set?For some reason it seems that mpirun does not send the information(that 2 processors are to be used) to mdrun_mpi, or that mdrun_mpi does not receive the information from mpirun. What could be the reason for that?Thanks,Søren Enemark
Mark
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