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

[Jake Michaelson]

Thanks Gerrit!  I remember that page from a while back, but forgot  
about it while building a fresh GROMACS on my new machine - I thought  
that a vanilla build of MOPAC7 would have worked.  Thanks for  
refreshing my memory.  Is this information contained in any of the  
documentation for GROMACS?  I couldn't find it in my cursory search  
(googling, site search), and I'm sure others who are as uninformed as  
I am would run into the same issue.

Another problem I've run into (this is OT) is the '--enable-threads'  
option.  I know (from other mailing list posts) that this doesn't  
work in any of the releases, but how about CVS?  If it doesn't work,  
why include the option in the configure script? It seems like with  
the trend of cramming more cores into a single box, threads would  
become more and more important.  MPI just seems kind of ridiculous  
for work on a single machine, when you could use threads.

Thanks again, Gerrit.

--Jake

On Oct 7, 2006, at 1:51 AM, Gerrit Groenhof wrote:

> 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
>>
>>
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>
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