[gmx-users] Error when for gmx tune_pme on Cray
vivecalindahl at gmail.com
Tue Apr 10 18:13:43 CEST 2018
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
On Tue, Apr 10, 2018 at 5:22 PM, Mark Abraham <mark.j.abraham at gmail.com>
> On Tue, Apr 10, 2018 at 4:52 PM Viveca Lindahl <vivecalindahl at gmail.com>
> > @Carsten: thanks for the suggestions. I needed the 'aprun -n 1' to be
> > 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
> > 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).
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