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

[Nicolas Sapay]

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/"

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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