[gmx-users] About system requirement to gromacs

[Mark Abraham]

On 1/08/2012 7:41 PM, rama david wrote:
> Thank you Mark for your Reply..
>
> I install open-mpi through Ubuntu  software package ..
> I know that these are not officially supported by the GROMACS team...
>
>
> I made two different tpr file with the grompp command that has two
> different temp..
> ( 300 K and 310 K) ..topol0.tpr topol1.tpr as your previous suggestion to me..
>
> my command line was ..
>
>
> mpirun mdrun_mpi -np 4  -multi 2 -replex 10
>
>
> Fatal error:
> The number of nodes (1) is not a multiple of the number of simulations (2)
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> "My Heart is Just a Muscle In a Cavity" (F. Black)
>
> Halting program mdrun_mpi
>
> gcq#101: "My Heart is Just a Muscle In a Cavity" (F. Black)
>
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode -1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
>

mpirun has to be configured to use the processors you have available. 
Apparently your configuration only has one processor available at the 
moment. You'll need to look elsewhere for how to fix that.

Mark