[gmx-users] FFTW & Gromacs installation on AIX 5.3

[Senthil Kumar M]

Hi,

Earlier i had faced problems installing FFTW on IBM p595. Thankfully
now I had found out that they were already installed and I assumed
they weren't:

z193csd at gaia:~/gromacs-3.3.3$ ls -al /applic/local/lib/libfftw3.*
-rw-r--r--   1 applic   in0007      2507094 Nov 12 2007
/applic/local/lib/libfftw3.a
-rwxr-xr-x   1 applic   in0007          766 Nov 12 2007
/applic/local/lib/libfftw3.la

And here:

z193csd at gaia:~/gromacs-3.3.3$ ls -al /applic/local/include/fftw3.*
-rw-r--r--   1 applic   in0007         2373 Nov 12 2007
/applic/local/include/fftw3.f
-rw-r--r--   1 applic   in0007        14011 Nov 12 2007
/applic/local/include/fftw3.h

I have added the following lines to my .bashrc:

# for Gromacs
export CPPFLAGS=-I/applic/local/include
export LDFLAGS=-L/applic/local/lib

export AR='ar -X 32'
export CC='xlc_r -q32'
export F77='xlf_r -q32'
export CXX='xlC_r -q32'
export OBJECT_MODE=32
export FFLAGS='-O2 -qarch=pwr5 -qtune=pwr5 -qmaxmem=-1 -qstrict'
export CFLAGS='-O2 -qarch=pwr5 -qtune=pwr5 -qmaxmem=-1 -qstrict'
export FFLAGS='-O4 -qmaxmem=-1 -qstrict'
export CFLAGS='-O4 -qmaxmem=-1 -qstrict'
export MPICC=mpicc

After that, I do:
z193csd at gaia:~/gromacs-3.3.3$ ./configure --prefix=$HOME/GROMACS333 > result

I get the following:

configure: WARNING: unknown Fortran name-mangling scheme
./configure[24445]: ACX_FIXED_FUNC_FSEEKO:  not found

And a grep for fftw in the file result yields:

z193csd at gaia:~/gromacs-3.3.3$ grep fftw result
checking for fftw3.h... yes
checking for main in -lfftw3f... yes


And tail result gives:
z193csd at gaia:~/gromacs-3.3.3$ tail result
config.status: creating share/template/Makefile
config.status: creating share/top/Makefile
config.status: creating share/html/Makefile
config.status: creating share/html/images/Makefile
config.status: creating share/html/online/Makefile
config.status: creating man/Makefile
config.status: creating man/man1/Makefile
config.status: creating src/config.h
config.status: executing depfiles commands

And a grep for fftw in the config.log file yields:
z193csd at gaia:~/gromacs-3.3.3$ grep fftw config.log
configure:25588: checking for fftw3.h
configure:25636: checking for main in -lfftw3f
configure:25673: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lfftw3f  -lm
>&5
1586-403 (E) Library file "fftw3f" not found.
configure:26248: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl  -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:26323: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:26423: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:26593: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:26688: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:26818: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:26920: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:27206: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lX11 -lnsl
-lfftw3f -lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:27456: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm   -lX11 >&5
1586-403 (E) Library file "fftw3f" not found.
configure:27699: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:27947: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:28114: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:28281: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lnsl -lfftw3f
-lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:28436: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include -L/applic/local/lib conftest.c -lICE  -lnsl
-lfftw3f -lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:28654: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include  -L/applic/local/lib conftest.c  -lSM -lICE
-lXm -lXt -lX11  -lnsl -lfftw3f -lm  >&5
1586-403 (E) Library file "fftw3f" not found.
configure:28798: xlc_r -q32 -o conftest -O4 -qmaxmem=-1 -qstrict
-I/applic/local/include   -L/applic/local/lib conftest.c  -lSM -lICE
-lX11  -lnsl -lfftw3f -lm  -lXm -lXt -lXext -lXp >&5
1586-403 (E) Library file "fftw3f" not found.
ac_cv_lib_fftw3f_main=yes
LIBS=' -lnsl -lfftw3f -lm  -lXm -lXt  -lSM -lICE -lXext -lXp -lX11
-link -L/applic/local/lib -lxlf90 -L/usr/lpp/xlf/lib -lxlopt -lxlf
-lxlomp_ser -lpthreads -lm -lc)'
MDLIB_LIBOBJS=' qm_gaussian.lo gmx_fft_fftw3.lo'

I am not sure how fftw was compiled in the system (ie whether with
--enable-float option or not). Could someone point out what is wrong
here ? I am sorry for my naive questions, I am new to GROMACS and a
search in the archives and web did not help.

Thank you for your help,

Sincerely Yours,

Senthil

--/
"You have heard me speak of Professor Moriarty?"
"The famous scientific criminal, as famous among crooks as --"
"My blushes, Watson," Holmes murmured, in a deprecating voice.
"I was about to say 'as he is unknown to the public.'"
                -- A. Conan Doyle, "The Valley of Fear"