[gmx-users] Something is wrong with parallel runs

[Anton Feenstra]

Krewson, Tom wrote:

> I don't know what is wrong but when I try to do a parallel run using the
> mdrun_mpi program and give the np value to say 9, the output of gromacs
> always says: NNODES=1, MYRANK=0. Lamboot has booted all nodes with bhost
> file successfully. The simulation runs just fine but only on one node.
> Mdrun_mpi is on all nodes as well as mpi fftw and when I ssh to a
> compute node I can run lamboot and mdrun_mpi without a problem. Do the
> non mpi fftw and gromacs binaries need to be on each compute node for
> the parallel run to work? I must be missing something easy.

Did you:
- specify '-np 9' also for grompp?
- try something like 'mpi_run -np 9 mdrun_mpi -np 9'?


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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