[gmx-users] Mopac gomacs installation

Javier Cerezo jcb1 at um.es
Thu Jul 26 09:48:52 CEST 2012

Did you try --disable-shared? In recent versions of GROMACS shared 
libraries are the default but libmopac.a is static. I would expect a 
compilation error regarding this issue; does it come up when doing make?

You can also add --disable-threads as you cannot use parallelization in 

I also had some troubles some time ago with GROMACS-MOPAC compilation. 
Finally, I succeed to install libmopac.a  myself with gfortran and it 
worked in my computer 


El 26/07/12 02:51, vidhya sankar escribió:
> Dear Gromacs user
>                              I am trying to install Mopac gromacs . i have folloed the instruction as in the web page
> I used the following command
> LIBS=-lmopac   LDFLAGS=-L/usr/local/lib   ./configure  --with-qmmm-mopac --enable-double --program-suffix=_d
> It configured successfully
> But when i compile using make command i  Got the follwing error
> /root/gromacs-4.5.51/src/mdlib/.libs/libmd.so: undefined reference to `domldt_'
> /root/gromacs-4.5.51/src/mdlib/.libs/libmd.so: undefined reference to `domop_'
> collect2: ld returned 1 exit
> status
> make[3]: *** [grompp] Error 1
> make[3]: Leaving directory `/root/gromacs-4.5.51/src/kernel'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/root/gromacs-4.5.51/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory `/root/gromacs-4.5.51/src'
> I have kept in libmolac.a files (pre compiled library files) in usr/local/lib even i used the CPPFLAGS
> Does anybody give suggestion about the wrong things that i have done ?
> Thanks In advance

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Physical Chemistry
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