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

[David van der Spoel]

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.


>>
>>>
>>> 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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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se