[QE-developers] QMMM Package, Compilation Error: Undefined Reference to __dom_MOD_extractdataattribute_c

[Paolo Giannozzi]

I know nothing about QMMM, but I would do the following:
- compile pw.x (no QMMM) first: does it compile and link? If so,
- look at which libraries are linked and in which order,
- modify Makefile.gfortran-cmake in such a way that all needed libraried 
are linked and are in the correct order
FYI the missing routine is in upflib/dom.f90, compiled in upflib/libupf.a

Paolo


On 2/17/25 16:43, Vahid Fadaei Naeini wrote:
> Dear Quantum ESPRESSO Users,
> 
> I am in the process of compiling Quantum ESPRESSO with the QMMM package 
> to perform QM/MM MD simulations in combination with LAMMPS. I have 
> followed the recommended compilation procedure and successfully built 
> all the required packages using the same versions of gcc and gfortran to 
> avoid potential compatibility issues. However, in the final stage of the 
> compilation, when I execute the following command to generate pwqmmm.x:
> 
> *make -f Makefile.gfortran-cmake pwqmmm.x*
> 
> I encounter the following error:
> 
> /usr/bin/ld: /home/vahid/qe/Modules/libqemod.a(read_mol.o): in function 
> `read_mol_mass':
> 
> /home/vahid/qe/Modules/read_mol.f90:284: undefined reference to 
> `__dom_MOD_extractdataattribute_c'
> 
> /usr/bin/ld: /home/vahid/qe/Modules/libqemod.a(read_mol.o): in function 
> `read_mol_lj':
> 
> /home/vahid/qe/Modules/read_mol.f90:527: undefined reference to 
> `__dom_MOD_extractdataattribute_c'
> 
> /usr/bin/ld: /home/vahid/qe/Modules/read_mol.f90:486: undefined 
> reference to `__dom_MOD_extractdataattribute_c'
> 
> /usr/bin/ld: warning: creating DT_TEXTREL in a PIE
> 
> collect2: error: ld returned 1 exit status
> 
> make: *** [Makefile.gfortran-cmake:62: pwqmmm.x] Error 1
> 
> It appears that there are undefined references to 
> __dom_MOD_extractdataattribute_c in read_mol.f90. I have ensured that 
> all dependencies are correctly compiled and linked. I would greatly 
> appreciate any insights or recommendations to resolve this issue. Has 
> anyone encountered a similar problem when compiling the QMMM package? 
> Any guidance on resolving the undefined references would be very helpful.
> 
> Best regards,
> 
> Vahid Fadaei Naeini
> 
> Researcher in Aplied Physics, Luleå University of Technology
> 
> 📧vahid.fadaei.naeini at ltu.se <mailto:mailtovahid.fadaei.naeini at ltu.se>
> 
> c/o: Vahid Fadaei Naeini, E188, 971 87 LULEÅ
>