[gmx-users] mpi.h fatal error.

[Mark Abraham]

Hi,

On Tue, Oct 25, 2016 at 1:57 AM Anna Vernon <lappala.anna at gmail.com> wrote:

> To clarify:
> Here is my cmake command
> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=on -DCMAKE_C_COMPILER=mpicc
> -DMPIEXEC=mpirun -DMPIEXEC_NUMPROC_FLAG=-np -DNUMPROC=2
> -DREGRESSIONTEST_DOWNLOAD=ON
>
>
> On 24 October 2016 at 17:52, Anna Vernon <lappala.anna at gmail.com> wrote:
>
> > After a gazillion useful and draining installs and cmakes for a week
> now,I
> > have this issue. My plan is to install gromacs 5.1.2 with a plumed patch,
> > because no matter what I did to gromacs2016, it would not even recognise
> > plumed although the patch had been applied.


Official releases of PLUMED don't claim they support GROMACS 2016 yet, so
perhaps should take up your issues with them, or use a released version of
PLUMED with a version of GROMACS that it supports.


> Anyhow,
> >
> > /home/anna/Downloads/gromacs-5.1.2/src/gromacs/utility/gmxmpi.h:61:17:
> > fatal error: mpi.h: No such file or directory
>

That sounds like you haven't loaded the right module for your MPI wrapper
compiler to work correctly, which would enable it to find the same mpi.h
that it found when you ran cmake.

Mark

> compilation terminated.
> > src/gromacs/CMakeFiles/libgromacs.dir/build.make:933: recipe for target
> > 'src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o'
> > failed
> > make[2]: ***
> [src/gromacs/CMakeFiles/libgromacs.dir/commandline/cmdlineinit.cpp.o]
> > Error 1
> > CMakeFiles/Makefile2:2026: recipe for target
> 'src/gromacs/CMakeFiles/libgromacs.dir/all'
> > failed
> > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
> > Makefile:160: recipe for target 'all' failed
> > make: *** [all] Error 2
> >
> > I have looked through the forum, nothing to solve this issue either.
> >
> > Regards
> >
> > Anna
> >
> >
> --
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