SV: Re: [gmx-users] mpi problems: "topol.tpr made for 2 nodes .."
mark.abraham at anu.edu.au
Thu Jul 27 12:20:42 CEST 2006
> 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 2
> followed by:
> mpirun -np 2 mdrun_mpi -s -v
> with the same result as previously. Was this what you meant?
Yes, that's what I meant.
> If so, are there any other flags that I could try to set?
No, that's correct procedure.
> 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
grompp is evidently working correctly, as can be seen from the error
message, so the problem looks to be with the way the MPI environment is
being configured. Check how you're doing this, and that the invocation of
lamboot (or whatever) is appropriate.
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