[gmx-users] Problems installing gromacs 5.0.4 with plumed 2.1.2 for MPI

[Mark Abraham]

Hi,

Anything. I think I understood that you can't install non-PLUMED normal
GROMACS in MPI mode, in which case the main suspect is your MPI
infrastructure, e.g. it was compiled with a different / incompatible
compiler from the one you're using now.

Mark

On Tue, Jun 9, 2015 at 4:23 PM <jkrieger at mrc-lmb.cam.ac.uk> wrote:

> Hi Mark,
>
> Sorry I missed your message as I had forgotten I needed to enable
> receiving messages. What MPI test program did you have in mind?
>
> Best wishes
> James
>
> > More details are available on the plumed forum google group at
> >
> https://groups.google.com/forum/?utm_medium=email&utm_source=footer#!msg/plumed-users/stlK9-kaa6A/jSm8rOON_xsJ
> >
> >> Hi,
> >>
> >> I have successfully installed plumed-2.1.2 (I believe with MPI
> >> capabilities) and patched it onto gromacs-5.0.4, I am now trying to
> >> install the gromacs and it's not working. Here are my errors from make:
> >>
> >> collect2: error: ld returned 1 exit status
> >> src/gromacs/CMakeFiles/libgromacs.dir/build.make:22956: recipe for
> >> target
> >> 'lib/libgromacs_mpi.so.0.0.0' failed
> >> make[2]: *** [lib/libgromacs_mpi.so.0.0.0] Error 1
> >> CMakeFiles/Makefile2:1948: recipe for target
> >> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed
> >> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
> >> Makefile:146: recipe for target 'all' failed
> >> make: *** [all] Error 2
> >>
> >> I have successfully installed the latest gcc compilers and tried to tell
> >> gromacs to use them with the following command (not sure if this is
> >> right):
> >> ccmake ../gromacs-5.0.4/ -DGMX_BUILD_OWN_FFTW=ON
> >> -DCMAKE_C_COMPILER=/lmb/home/jkrieger/bin/gcc-5.1.0-build/bin/gcc
> >>
> >> In any case I get similar errors using the default compilers on my
> >> system.
> >>
> >> I am installing on a front-end node of our cluster at the LMB, which has
> >> a
> >> shared filesystem.
> >>
> >> Please let me know if there's anything else I need to tell you so that
> >> you
> >> can help.
> >>
> >> Many thanks
> >> James
> >>
> >
> >
> >
>
>
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