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

[Vahid Fadaei Naeini]

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


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