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<p class="MsoNormal">Dear Quantum ESPRESSO Users,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b>make -f Makefile.gfortran-cmake pwqmmm.x<o:p></o:p></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I encounter the following error:<o:p></o:p></p>
<p class="MsoNormal">/usr/bin/ld: /home/vahid/qe/Modules/libqemod.a(read_mol.o): in function `read_mol_mass':
<o:p></o:p></p>
<p class="MsoNormal">/home/vahid/qe/Modules/read_mol.f90:284: undefined reference to `__dom_MOD_extractdataattribute_c'
<o:p></o:p></p>
<p class="MsoNormal">/usr/bin/ld: /home/vahid/qe/Modules/libqemod.a(read_mol.o): in function `read_mol_lj':
<o:p></o:p></p>
<p class="MsoNormal">/home/vahid/qe/Modules/read_mol.f90:527: undefined reference to `__dom_MOD_extractdataattribute_c'
<o:p></o:p></p>
<p class="MsoNormal">/usr/bin/ld: /home/vahid/qe/Modules/read_mol.f90:486: undefined reference to `__dom_MOD_extractdataattribute_c'
<o:p></o:p></p>
<p class="MsoNormal">/usr/bin/ld: warning: creating DT_TEXTREL in a PIE <o:p></o:p></p>
<p class="MsoNormal">collect2: error: ld returned 1 exit status <o:p></o:p></p>
<p class="MsoNormal">make: *** [Makefile.gfortran-cmake:62: pwqmmm.x] Error 1 <o:p>
</o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards,<o:p></o:p></p>
<p class="MsoNormal">Vahid Fadaei Naeini<o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:"Arial",sans-serif">Researcher in Aplied Physics, Luleå University of Technology<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Segoe UI Emoji",sans-serif">📧</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif">
</span><span style="font-size:9.0pt;font-family:"Arial",sans-serif"><a href="mailto:mailtovahid.fadaei.naeini@ltu.se"><span style="color:#0563C1">vahid.fadaei.naeini@ltu.se</span></a></span><span style="font-size:10.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV" style="font-size:9.0pt;font-family:"Arial",sans-serif">c/o: Vahid Fadaei Naeini, E188, 971 87 LULEÅ</span><span lang="SV"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="SV"><o:p> </o:p></span></p>
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