[gmx-developers] Re: problem with qm_mopac.c

[Vitaly V. Chaban]

It seems I eventually succeeded with gromacs/mopac but only on my
ubuntu-32bit laptop, on 64x cluster with the same configuration
procedure the error persists. I'll try to write my actions step by
step into wiki.

I'm going to make some tests on the executable...

Vitaly



>> 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