[gmx-users] compile mdrun parallel version

[Jozef Hritz]

	Dear users,

I had problems with compilation of parallel version of mdrun. Therefore
I have followed suggestions of Andre, Oliver and David in mailing list:

---------------------------------------------------
export  LAM_D=/usr/local/
export FFTW_D=/usr/local/

tar -jxvf lam-7.0.6.tar.bz2
cd lam-7.0.6
./configure --prefix=${LAM_D} --with-tcp-short=524288 --with-rpi=usysv
--with-rsh=ssh --with-shm-short=524288
make
make install

cd ..
tar -zxvf fftw-2.1.5.tar.gz
cd fftw-2.1.5

export PATH=${LAM_D}/bin:${PATH}

CPPFLAGS="-I${LAM_D}/include"
LDFLAGS="-L${LAM_D}/lib"
./configure --prefix=${FFTW_D} --enable-type-prefix --enable-mpi
--enable-float
make
make install

make distclean

./configure --prefix=${FFTW_D} --enable-type-prefix --enable-mpi
make
make install

cd ..
tar -zxvf gromacs-3.2.1.tar.gz
cd gromacs-3.2.1

CPPFLAGS="-I${LAM_D}/include -I${FFTW_D}/include"
LDFLAGS="-L${LAM_D}/lib -L${FFTW_D}/lib"

./configure
make
make install
make links
--------------------------------------------------------

Until this point it worked well. However, when I tried to instal mpi
version by:

-----------------------------
make distclean

./configure --without-x --enable-mpi --program-suffix=_mpi
make mdrun
---------------------------------------------

I have obtained this error output:
/usr/lib/liblam.a(show_help.o)(.text+0x897): In function `read_help':
: undefined reference to `__ctype_b'
/usr/lib/liblam.a(show_help.o)(.text+0xb6c): In function `print_subst':
: undefined reference to `__ctype_b'
/usr/lib/liblam.a(getnodes.o)(.text+0xb8): In function `getnodes':
: undefined reference to `errno'
/usr/lib/liblam.a(getnodes.o)(.text+0x184): In function `getntype':
: undefined reference to `errno'
/usr/lib/liblam.a(getrent.o)(.text+0xc6): In function `getrent':
: undefined reference to `errno'
/usr/lib/liblam.a(getrent.o)(.text+0x1e2): In function `getrtype':
: undefined reference to `errno'
/usr/lib/liblam.a(tprint.o)(.text+0x423): In function `getnum':
: undefined reference to `__ctype_b'
/usr/lib/liblam.a(rfclose.o)(.text+0x121): In function `lam_rfclose':
: undefined reference to `errno'
/usr/lib/liblam.a(kattach.o)(.text+0xa3): In function `kattach':
: undefined reference to `errno'
/usr/lib/liblam.a(rfaux.o)(.text+0xe8): In function `_fnparse':
: undefined reference to `__ctype_b'
/usr/lib/liblam.a(rflseek.o)(.text+0x101): In function `lam_rflseek':
: undefined reference to `errno'
/usr/lib/liblam.a(rfread.o)(.text+0xf1): In function `lam_rfread':
: undefined reference to `errno'
collect2: ld returned 1 exit status
mpicc: No such file or directory
make[1]: *** [mdrun] Error 1
make[1]: Leaving directory
`/home/smartin/gromacs_instalacky/gromacs-3.2.1/src/kernel'

Note: Binary of mpicc I have installed in /usr/local/bin/mpicc which is in
my PATH

Can anybody give me advice how to overcome this problem?

Thank You very much
Jozef