[gmx-users] How to run a mpi command in gromacs 4.5 version

[Mark Abraham]

Hi,

GROMACS 4.5 didn't support OpenMP, so what you're trying simply cannot
work. Since you're trying to run in parallel, you're after good simulation
performance, which means you should be installing and using the latest
released version, particularly if you are starting new work. And in all
cases, you need to handle your unix environment so that the MPI binary you
want to run is in your PATH, as e.g. the GROMACS install guides suggest.

Mark

On Tue, Aug 23, 2016 at 9:49 AM vinshal shalini <vinshal.shalini at gmail.com>
wrote:

> Hi all,
>
>   * command used :* *mpirun -np NP_tot mdrun_mpi -deffnm  md -npme NP_pme
> -ntomp NT*
>
>                             *mpirun -np 11 mdrun_mpi -ntomp 2 -npme 6
> -ntomp_pme 1*
>
> *comment which i am getting while running the mpi:*
> *mpirun was unable to launch the specified application as it could not find
> an executable:*
>
> *Executable: mdrun_mpi*
> *Node: bio-linux*
>
> *while attempting to start process rank 0.*
>
>
> *Thanks*
> *Shalini.M*
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