[gmx-users] A MPI librabry not recognized by the configure script

[Nicolas Sapay]

David van der Spoel wrote:
> Nicolas Sapay wrote:
>> David van der Spoel wrote:
>>> Nicolas Sapay wrote:
>>>> Hi,
>>>>
>>>> I'm trying to compile the Gromacs-3.3.3 package with MPI and have 
>>>> the following issue when I run the configuration script:
>>>>
>>>>    ./configure --prefix /home/users/nsapay/local/bin/gromacs-3.3.3
>>>>    --program-suffix _mpi --enable-mpi --disable-nice MPICC=mpicc 
>>>> CC=gcc
>>>>    --without-x
>>>>    CPPFLAGS=-I/home/users/nsapay/local/bin/fftw-3.1.2/include/
>>>>    LDFLAGS=-L/home/users/nsapay/local/bin/fftw-3.1.2/lib/
>>>>     >>> checking size of int... configure: error: cannot compute 
>>>> sizeof
>>>>    (int)
>>>>
>>>> the config.log file tells me it's because a MPI library is not found:
>>>>
>>>>    configure:7621: mpicc -o conftest  -O3 -fomit-frame-pointer
>>>>    -finline-functions -Wall -Wno-unused -funroll-all-loops
>>>>    -I/home/users/nsapay/local/bin/fftw-3.1.2/include/
>>>>    -L/opt/hpmpi/lib/linux_amd64/
>>>>    -L/home/users/nsapay/local/bin/fftw-3.1.2/lib/  conftest.c  >&5
>>>>    configure:7624: $? = 0
>>>>    configure:7630: ./conftest
>>>>    ./conftest: error while loading shared libraries: libmpio.so.1:
>>>>    cannot open shared object file: No such file or directory
>>>>    configure:7633: $? = 127
>>>>    configure: program exited with status 127
>>>>
>>>> I tried to reconfigure the installation by including the directory 
>>>> where the libmpi is stored:
>>>>
>>>>    ./configure --prefix /home/users/nsapay/local/bin/gromacs-3.3.3
>>>>    --program-suffix _mpi --enable-mpi --disable-nice MPICC=mpicc
>>>>    CC=gcc  --without-x    
>>>> CPPFLAGS=-I/home/users/nsapay/local/bin/fftw-3.1.2/include/    
>>>> LDFLAGS="-L/opt/hpmpi/lib/linux_amd64/
>>>>    -L/home/users/nsapay/local/bin/fftw-3.1.2/lib/"
>>>
>>> You might want to try
>>> LD=mpicc
>> Nope, same error...
> You may need to add fftw library path to ldflags as well.
>
I did, but the error is still related to libmpi... Actually, I realize 
there is this error few lines above:

    configure:5488: mpicc -E
    -I/home/users/nsapay/local/bin/fftw-3.1.2/include/ conftest.c
    conftest.c:18:28: ac_nonexistent.h: No such file or directory
    configure:5494: $? = 1

So, there might be something wrong with the conftest compilation 
itself... But the way, shouldn't conftest be run with "mpirun 
./conftest" rather that just "./conftest"? I'm really not a mpicc monk. 
It's just an intuition

>
>>>
>>>>
>>>> But it doesn't work. I get exactly the same error message. Why the 
>>>> libmpio.so.1 library is not recognized by the configuration script? 
>>>> Note that I have compiled Gromacs without MPI with no particular 
>>>> issue.  The system is a HP cluster with AMD processors, Red Hat 
>>>> 4.5, gcc/mpicc 3.4.6.
>>>>
>>>> Thanks a lot for your advices
>>>>
>>>> -Nicolas
>>>>
>>>>
>>>> ------------------------------------------------------------------------ 
>>>>
>>>>
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>>>
>>>
>>
>>
>> ------------------------------------------------------------------------
>>
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>

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