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

[Mark Abraham]

Hi,

It's hard to say where the problem is. Can you compile and link a simple
MPI test program?

Mark

On Sat, Jun 6, 2015 at 9:01 PM <jkrieger at mrc-lmb.cam.ac.uk> wrote:

> 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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