[gmx-users] Re: reg Mopac gromacs compilation problem

[Vitaly Chaban]

Hello, vidhya sankar -

If the env. var's are really set and operate correctly, one should look for
the problem in the MOPAC library itself. Do you use precompiled libmopac.a
or compile it by hand?

BTW, did you try to exactly follow the procedure described on my website,
from the very beginning??

Best.

-- 
Dr. Vitaly V. Chaban
Department of Chemistry
University of Rochester
Rochester, NY 14642




On Thu, Sep 9, 2010 at 2:18 AM, vidhya sankar <scvsankar_agr at yahoo.com>wrote:

> I am using the following environmental variable
>
> export LDFLAGS="-L/usr/local/lib -Wl,--wrap,__ctype_b"
> export CPPFLAGS=-DUSE_MOPAC
> export LIBS="-lmopac -ltest"
> then i have typed the following command
>
> ./configure --with-qmmm-mopac
> make
> make install
>
>
> --- On *Wed, 8/9/10, Vitaly Chaban <vvchaban at gmail.com>* wrote:
>
>
> From: Vitaly Chaban <vvchaban at gmail.com>
> Subject: Re: reg Mopac gromacs compilation problem
> To: scvsankar_agr at yahoo.com
> Date: Wednesday, 8 September, 2010, 5:48 PM
>
>
> Which environmental variables did you set?
>
>
> --
> Dr. Vitaly V. Chaban
> Department of Chemistry
> University of Rochester
> Rochester, NY 14642
>
>
>
> On Wed, Sep 8, 2010 at 1:27 AM,  <scvsankar_agr at yahoo.com<http://in.mc955.mail.yahoo.com/mc/compose?to=scvsankar_agr@yahoo.com>>
> wrote:
> > Hello,
> >
> > Form name: Contacts
> > ========================================
> >
> > Message text:
> > -----------------
> > Dear chaban sir,
> > thanks in advance
> >  When i type the following command in gromacs directory
> > ./configure --with-qmmm-mopac --disable-float
> > it configure successfully
> > but when i compile by make command i got the following error at the end
> of my compilation
> >
> > libs/libgmxpreprocess_d.a ../mdlib/.libs/libmd_d.a
> /root/gromacs-4.0.5/src/gmxlib/.libs/libgmx_d.a ../gmxlib/.libs/libgmx_d.a
> -lnsl -lfftw3 -lm -lmopac -ltest
> > ../mdlib/.libs/libmd_d.a(qm_mopac.o): In function `call_mopac_SH':
> > qm_mopac.c:(.text+0x2a7): undefined reference to `domop_'
> > ../mdlib/.libs/libmd_d.a(qm_mopac.o): In function `call_mopac':
> > qm_mopac.c:(.text+0x70b): undefined reference to `domop_'
> > ../mdlib/.libs/libmd_d.a(qm_mopac.o): In function `init_mopac':
> > qm_mopac.c:(.text+0x964): undefined reference to `domldt_'
> > collect2: ld returned 1 exit status
> > make[3]: *** [grompp] Error 1
> > make[3]: Leaving directory `/root/gromacs-4.0.5/src/kernel'
> > make[2]: *** [all-recursive] Error 1
> > make[2]: Leaving directory `/root/gromacs-4.0.5/src'
> > make[1]: *** [all] Error 2
> > make[1]: Leaving directory `/root/gromacs-4.0.5/src'
> > make: *** [all-recursive] Error 1
> >
> > What should i do to avoid this error? i am expecting your reply
> > also when i use ./configure --without-qmmm-mopac --disable-float it
> compiles successfully
> > -----------------
> > Sender's name: vidhyasankar
> >
> >
> > IP: 220.227.30.57
> > Date: 08.09.2010, 08:27
> > ========================================
> >
> > Best regards.
> >
> >
> >
>
>
>
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