[gmx-developers] problem with qm_mopac.c

[Alexey Shvetsov]

Hi,

Did you added libnopac to libs?
check how we made it on gentoo

create -fpic lib from mopac [1]


and add it to libs [2]
like this export LIBS="${LIBS} -lgmxmopac7" 
in case you have it in LD_LIBRARY_PATH

[1] http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=blob;f=sci-
chemistry/mopac7/mopac7-1.14-
r2.ebuild;h=874d46241c5c08945f6f994af7ab74591b138d0e;hb=11c2810621759807c7753f5a6f39ddd318f403ca

[2] http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=blob;f=sci-
chemistry/gromacs/gromacs-4.0.3-
r1.ebuild;h=f5809055b1361a7dd41794fb8363b19820e2b1a3;hb=cd1a742b2eb7d093047703a90bb0971a2641e7d3

On Суббота 20 марта 2010 17:34:08 Vitaly V. Chaban wrote:
> Hi,
> 
> Trying to compile gromacs with mopac library (libmopac.a), I
> experienced the error in qm_mopac.c. The library libmopac.a was made
> successfully with intel fortran compiler including those file as
> suggested on gromacs wiki.
> I checked a number of versions of gromacs and the compilation problem
> is the same with all of them.
> 
> Does anybody know what this nasty error can be connected with?
> 
> 
> /bin/sh ../../libtool --tag=CC   --mode=link cc  -O3
> -fomit-frame-pointer -finline-functions -Wall -Wno-unused
> -funroll-all-loops  -L/share/apps/fftw3/em64t/single/lib   -o mdrun
> glaasje.o gctio.o init_sh.o ionize.o do_gct.o relax_sh.o repl_ex.o
> xutils.o compute_io.o md.o mdrun.o genalg.o ../mdlib/libmd.la
> ../gmxlib/libgmx.la  -L/usr/lib64 -lnsl -lfftw3f -lm   -lSM -lICE
> -lX11
> libtool: link: warning: library
> `/share/apps/fftw3/em64t/single/lib/libfftw3f.la' was moved.
> libtool: link: warning: library
> `/share/apps/fftw3/em64t/single/lib/libfftw3f.la' was moved.
> cc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused
> -funroll-all-loops -o mdrun glaasje.o gctio.o init_sh.o ionize.o
> do_gct.o relax_sh.o repl_ex.o xutils.o compute_io.o md.o mdrun.o
> genalg.o  -L/share/apps/fftw3/em64t/single/lib ../mdlib/.libs/libmd.a
> -L/usr/lib64 ../gmxlib/.libs/libgmx.a -lnsl
> /share/apps/fftw3/em64t/single/lib/libfftw3f.a -lm -lSM -lICE -lX11
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `call_mopac_SH':
> qm_mopac.c:(.text+0x311): undefined reference to `domop_'
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `call_mopac':
> qm_mopac.c:(.text+0x996): undefined reference to `domop_'
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `init_mopac':
> qm_mopac.c:(.text+0xd6e): undefined reference to `domldt_'
> 
> 
> Thanks.
> 
> --
> Dr. Vitaly Chaban

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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