[gmx-developers] problem with qm_mopac.c

[hess at sbc.su.se]

Hi,

I can see two possible issues:
A very obvious one: you are not linking with the mopac libary
A nasty one: calling fortran from C might or might not require
adding underscores to the function names. I don't know how to
easily check for this or fix this. Within Gromacs this is
automatically resolved, but if you compiled the mopac lib
separately, you might have to do some additional work (set compiler
flags?).

Berk

> 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
> --
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
>