Thanks. It's running now. I just had a typo in my gmx_mpi variable that
gave me the last error I posted. Using the non-mpi binary for tune_pme
solved it.

--
Viveca


On Tue, Apr 10, 2018 at 5:22 PM, Mark Abraham <mark.j.abra...@gmail.com>
wrote:

> Hi,
>
> On Tue, Apr 10, 2018 at 4:52 PM Viveca Lindahl <vivecalind...@gmail.com>
> wrote:
>
> > @Carsten: thanks for the suggestions. I needed the 'aprun -n 1' to be
> able
> > to run  with my mpi-binary (otherwise I get 'illegal instruction'). I now
> > tried
> >
> >
> > export MPIRUN=aprun; $gmx tune_pme -npstring n -s topol.tpr -np 16 -mdrun
> > $gmx_mpi
> >
> > where gmx/gmx_mpi are a thread-mpi/real MPI builds and get
> >
> > Fatal error:
> > Need an MPI-enabled version of mdrun. This one
> > (/cfs/klemming/nobackup/v/vivecal/programs/gromacs/2018.1/bin/gmx)
> > seems to have been compiled without MPI support.
> >
> > referring to the mpi build.
> >
>
> It's tried out what you supplied to the -mdrun flag and found it didn't
> work. Probably for the reason below.
>
>
> > @Mark: Do you mean that tune_pme expects the binaries to have exactly
> these
> > names gmx/gmx_mpi  (and be in the same location)?
> >
>
> No, but checking out gmx help tune_pme regarding -mdrun would help you
> provide what is needed, e.g. "gmx_mpi mdrun" (modulo however you built and
> suffixed your gmx binaries).
>
> Mark
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