[gmx-developers] problem with qm_mopac.c

[Vitaly V. Chaban]

Hi Alexey,

Yes, I added the corresponding path to "libmopac.a" while making
gromacs and the library file itself was found successfully...

I tried to follow the script [1] but it gave me an error with
gfortran. Is it curable?
=================================
[lcc007 at zeon fortran]$ gfortran -fPIC -std=legacy -fno-automatic -c *.f
 In file symtrz.f:1045

      DATA TOLER,IFRA /  0.1, '????'/
                             1
Error: Incompatible types in assignment at (1), CHARACTER(1) to INTEGER(4)
=================================

Thanks,
Vitaly



On Sat, Mar 20, 2010 at 8:42 PM, Alexey Shvetsov <alexxyum at gmail.com> wrote:
> 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
>