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

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

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
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>
>> 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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