[gmx-users] qm_mopac.c problems in building of 3.3.1

Gerrit Groenhof g.groenhof at rug.nl
Sat Oct 7 09:51:59 CEST 2006


Hi Jake,

Did you add to the mopac library the gmxmop.o, and dcart.o 
(http://rugmd4.chem.rug.nl/~groenhof/qmmm.html#code) before linking to 
gromacs?

The functions domldt and domop are in gmxmop.

Gerrit


On Oct 6, 2006, at 8:41 PM, Jake Michaelson wrote:

>
> Hi all,
>
> I'm trying to build a qmmm-enabled version of gromacs 3.31 with MOPAC7.
> My specs:
>
> Intel Core 2 Duo
> Ubuntu 6.06 with kernel 2.6.18-ck1 (x86-64)
> compiling with Intel MKL 8.1.1, icc v 9.1, ifort v 9.1
> MOPAC7 v 1.10
>
> MOPAC compiles nicely with the above, but when I try to build gromacs
> with:
>
> export LIBS="-lmkl -lguide -lpthread -lmkl_lapack -lmopac7 -lg2c"
>
> ./configure --prefix=/usr --with-fft=mkl --with-external-blas
> --with-external-lapack --with-qmmm-mopac --with-x
>
> Make eventually dies with (snippet):
>
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `/bin/sh ../../libtool
> --tag=CC --mode=link /opt/intel/cce/9.1.043/bin/icc  -openmp -xT
> -L/usr/atlas/lib -L/opt/intel/cce/9.1.043/lib
> -L/opt/intel/fce/9.1.037/lib -L/usr/lib64  -o protonate hackblock.o
> ter_db.o h_db.o genhydro.o pgutil.o resall.o add_par.o topexcl.o
> toputil.o topdirs.o protonate.o ../mdlib/libmd.la ../gmxlib/libgmx.la
> -L/usr/X11R6/lib -lnsl -lmkl -lmkl -lguide -lpthread -lmkl_lapack
> -lmopac7 -lg2c  -lSM -lICE -lX11
> call_mopac':qm_mopac.c:(.text+0x135): undefined reference to `domop_'
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function
> `call_mopac_SH':qm_mopac.c:(.text+0x38f): undefined reference to
> `domop_'
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function
> `init_mopac':qm_mopac.c:(.text+0x541): undefined reference to `domldt_'
> make[3]: *** [mdrun] Error 1
>
> ...basically undefined references to domop_ and domldt_ in qm_mopac.c.
> I'm not sure where these are supposed to be found.  Can anyone give me 
> a
> hand on this?
>
> For what it's worth I've also tried building both MOPAC7 and gromacs 
> with gcc, but I got exactly the same error, which suggests that this 
> is not a compiler-specific problem.
>
> Thanks,
>
> Jake
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use thewww 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
Note, from 2005 on my email adress has changed to ggroenh at gwdg.de




More information about the gromacs.org_gmx-users mailing list