[gmx-users] Error when using mdrun_mpi

Mark Abraham mark.j.abraham at gmail.com
Tue May 21 18:16:37 CEST 2019


Just like gmx for the normal builds of GROMACS, mdrun_mpi needs to be found
in your path. Typically that's convenient to do by installing a normal and
the MPI-enabled mdrun-only build in the same place and sourcing the GMXRC
from the former which ends up being suitable for the latter.


On Mon, 13 May 2019 at 06:26, Hanin Omar <hanin_omar85 at yahoo.com> wrote:

> Hello all,I  am using gromacs 2019, i installed openmpi and did the buil
> mdrun only option, however when i type the command
>  mpirun -np 6 -v mdrun_mpi -multidir replica-[012345] -s 1a1z-md.tpr -x
> 1a1z-md.xtc  -o 1a1z-md.trr -c 1a1z-md.pdb -replex 500i get the following
> errormpirun was unable to find the specified executable file, and therefore
> did not launch the job.  This error was first reported for process
> rank 0; it may have occurred for other processes as well.
> NOTE: A common cause for this error is misspelling a mpirun command
>       line parameter option (remember that mpirun interprets the first
>       unrecognized command line token as the executable).
> Node:       tesla
> Executable: mdrun_mpi
> --------------------------------------------------------------------------
> 6 total processes failed to start
> can someone tell me how to solve this issue? why is the openmpi wrapper
> doesnt recognize the mdrun_mpi command from gromacs?Hanin
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