[gmx-developers] problem with qm_mopac.c

[David van der Spoel]

On 3/20/10 10:11 PM, Vitaly V. Chaban wrote:
> 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)
> =================================
>
Write
character*4 ifra
on the line before the data statement or something like that
> 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
>>


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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