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

[Vitaly V. Chaban]

> what mopac7 sources version do you tryed to use?
> and where did you get it?

Here it is: http://sourceforge.net/projects/mopac7/ .

My actions by steps:
1)  ifort -c *.f -fPIC
2) ar rcv libmopac.a *.o;ranlib libmopac.a
3) cp libmopac.a ~/install/1
4)
[vvc at bonanza 1]$ echo $CPPFLAGS
-DUSE_MOPAC -I/home1/vvc/software/_fftw.322/include
[vvc at bonanza 1]$ echo $LDFLAGS
-L/home1/prezhdo/install/1 -L/home1/vvc/software/_fftw.322/lib
[vvc at bonanza 1]$ echo $LIBS
-lmopac

5) ./configure --with-qmmm-mopac
6) Makefile was created with:
CPPFLAGS = -DUSE_MOPAC -I/home1/vvc/software/_fftw.322/include
LDFLAGS = -L/home1/vvc/install/1 -L/home1/vvc/software/_fftw.322/lib
LIBS = -lxml2  -L/usr/lib64 -lnsl -lfftw3f -lm -lmopac  -lSM -lICE -lX11

7) make

And at the end of compilation the error inevitably appears.

On my home Ubuntu-32bit there was another error:
ll -Wno-unused -funroll-all-loops -MT xlate.lo -MD -MP -MF
.deps/xlate.Tpo -c xlate.c -o xlate.o
mv -f .deps/xlate.Tpo .deps/xlate.Plo
/bin/bash ../../libtool --tag=CC   --mode=link cc  -O3
-fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops  -L/root/fftw.32/lib -L/root/install   -o
libgmxpreprocess.la  add_par.lo compute_io.lo convparm.lo gen_ad.lo
gen_vsite.lo genhydro.lo gmxcpp.lo gpp_atomtype.lo
gpp_bond_atomtype.lo h_db.lo hackblock.lo hizzie.lo pdb2top.lo
pgutil.lo readir.lo readpull.lo resall.lo sorting.lo specbond.lo
ter_db.lo tomorse.lo topdirs.lo topexcl.lo topio.lo toppush.lo
topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo xlate.lo -lnsl -lfftw3f
-lm -lmopac  -lSM -lICE -lX11
rm -fr  .libs/libgmxpreprocess.a .libs/libgmxpreprocess.la
ar cru .libs/libgmxpreprocess.a  add_par.o compute_io.o convparm.o
gen_ad.o gen_vsite.o genhydro.o gmxcpp.o gpp_atomtype.o
gpp_bond_atomtype.o h_db.o hackblock.o hizzie.o pdb2top.o pgutil.o
readir.o readpull.o resall.o sorting.o specbond.o ter_db.o tomorse.o
topdirs.o topexcl.o topio.o toppush.o topshake.o toputil.o tpbcmp.o
vsite_parm.o xlate.o
ranlib .libs/libgmxpreprocess.a
creating libgmxpreprocess.la
(cd .libs && rm -f libgmxpreprocess.la && ln -s ../libgmxpreprocess.la
libgmxpreprocess.la)
cc -DHAVE_CONFIG_H -I. -I../../src  -I../../include
-DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -I/root/fftw.32/include
-DUSE_MOPAC  -O3 -fomit-frame-pointer -finline-functions -Wall
-Wno-unused -funroll-all-loops -MT grompp.o -MD -MP -MF
.deps/grompp.Tpo -c -o grompp.o grompp.c
mv -f .deps/grompp.Tpo .deps/grompp.Po
/bin/bash ../../libtool --tag=CC   --mode=link cc  -O3
-fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops  -L/root/fftw.32/lib -L/root/install   -o grompp
grompp.o libgmxpreprocess.la ../mdlib/libmd.la ../gmxlib/libgmx.la
-lnsl -lfftw3f -lm -lmopac  -lSM -lICE -lX11
cc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops -o grompp grompp.o  -L/root/fftw.32/lib
-L/root/install ./.libs/libgmxpreprocess.a ../mdlib/.libs/libmd.a
/root/install/gromacs-4.0.7/src/gmxlib/.libs/libgmx.a
../gmxlib/.libs/libgmx.a -lnsl /root/fftw.32/lib/libfftw3f.a -lm
-lmopac -lSM -lICE -lX11
/root/fftw.32/lib/libmopac.a(lread.o): In function `e_rsle':
(.text+0x160): undefined reference to `__ctype_b'
/root/fftw.32/lib/libmopac.a(lread.o): In function `e_rsle':
(.text+0x21f): undefined reference to `__ctype_b'
/root/fftw.32/lib/libmopac.a(lread.o): In function `e_rsle':
(.text+0x296): undefined reference to `__ctype_b'
/root/fftw.32/lib/libmopac.a(lread.o): In function `e_rsle':
(.text+0x2d0): undefined reference to `__ctype_b'
/root/fftw.32/lib/libmopac.a(lread.o): In function `e_rsle':
(.text+0x8b2): undefined reference to `__ctype_b'
/root/fftw.32/lib/libmopac.a(lread.o):(.text+0xb05): more undefined
references to `__ctype_b' follow

Would you suggest another source? If I understand the things
correctly, even precompiled libmopac.a (provided by Gerrit) should be
OK for the linux platforms...

Vitaly



2010/3/21 Alexey Shvetsov <alexxyum at gmail.com>:
> On Воскресенье 21 марта 2010 14:29:58 Vitaly V. Chaban wrote:
>> >> =================================
>> >> [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
>>
>> This resulted in another error in the same file:
>> ====================================
>>  In file symtrz.f:1
>>
>> 7C
>>  1
>> Error: Non-numeric character in statement label at (1)
>>  In file symtrz.f:1051
>>
>>       NAMES=IFRA
>>            1
>> Error: Can't convert CHARACTER(1) to INTEGER(4) at (1)
>> ====================================
>>
>> Vitaly
> hmm
>
> what mopac7 sources version do you tryed to use?
> and where did you get it?
> --
> 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
>