[mpich-discuss] MPIRUN

[Darius Buntinas]

Have you looked at the GROMACS website as the error suggests?

-d

On Jan 12, 2012, at 1:22 AM, bharat gupta wrote:

> Hi,
> 
> I have installed MPICH2 in order to use it in gromacs . But with the mdrun_mpi mdrun -s prefix_.tpr -multi 5 -replex 100
>  command ,  I am getting the following error :-
> 
> Fatal error:
> The number of nodes (1) is not a multiple of the number of simulations (5)
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> 
> "Look at these, my work-strong arms" (P.J. Harvey)
> 
> Halting program mdrun_mpi
> 
> gcq#345: "Look at these, my work-strong arms" (P.J. Harvey)
> 
> application called MPI_Abort(MPI_COMM_WORLD, -1) - process 0
> 
> Does it mean that the installation is not correct or MPI is not able to recognize all the 4 cores of my CPU.
> 
> I check the installation of MPICH2 with this command :  [root at BHARATPC mpich2-1.4.1p1]# mpiexec -n 4 ./examples/cpi
>  Here's its output :-
> Process 0 of 4 is on BHARATPC
> Process 1 of 4 is on BHARATPC
> Process 2 of 4 is on BHARATPC
> Process 3 of 4 is on BHARATPC
> pi is approximately 3.1415926544231239, Error is 0.0000000008333307
> wall clock time = 0.000450
> 
> Can anybody tell me the reason for the first error ?
> 
> 
> 
> 
> -- 
> Bharat
> 
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