[gmx-users] MPI runing problem

Oliver Beckstein oliver at biop.ox.ac.uk
Mon Aug 9 20:10:35 CEST 2004

> Fatal error: run input file min.tpr was made for 3 nodes,
>              while mdrun_mpi_d expected it to be for 1 nodes.

(a) Make sure that you created your tpr file for 3 nodes, ie 
    'grompp -np 3 ...' 

(b) For my LAM/MPI installation I would say something like

  mpirun C -np 3 mdrun_mpi_d -np 3 -s 3node.tpr ...

  (assuming that the parallel environment is setup for running on 3 nodes)

  I don't know what system you're using but I definitely have to run multi 
  processor jobs through mpirun.


> This is caused when I tried to run the double precision
> mdrun-mpi version as above.
> mdrun_mpi_d -v -s md -c out -e md -g md -np 3
> Best Regards,
> Luciano P Gomes
> University of Brasilia
> Instituto de Química
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Oliver Beckstein * oliver at biop.ox.ac.uk

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