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

[jkrieger at mrc-lmb.cam.ac.uk]

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