I tried coupling lammps and QE using cmake.
Versions used: Lammps - 31Aug2021 and QE version - 6.6
The following steps were followed and errors encountered.
Goto Lammps-31-Aug-2021 folder:
used commands:
mkdir build-qmmm
cd build-qmmm
cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes
-D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes …/cmake
make
make install
goto QE folder
commands used:
./configure
make pw couple
goto lammps/lib/qmmm folder
(a) edited Makefile.gfortran-cmake anc changed the QETOPDIR path to QE-6.6 folder
(b) commands used for export of LD_LIBRARY_PATH and PKG_CONFIG_PATH: (i) PKG_CONFIG_PATH=
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{HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm
(ii)
LD_LIBRARY_PATH=
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{HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm
(iii)
export LD_LIBRARY_PATH PKG_CONFIG_PATH
Final step to generate pwqmmm executable:
commands used:
(a) checked export with command pkgconf liblammps --libs
(b) make -f Makefile.gfortran-cmake pwqmmm.x
error encountered:
pwqmmm.c:262:9: error: ‘lammps_open’ was not declared in this scope; did you mean ‘lammps_free’?
262 | lammps_open(5, lmpargs, intra_comm, &lmp);
^~~~~~~~~~~
lammps_free
pwqmmm.c:335:9: error: ‘lammps_open’ was not declared in this scope; did you mean ‘lammps_free’?
335 | lammps_open(5, lmpargs, intra_comm, &lmp);
^~~~~~~~~~~
lammps_free
make: *** [Makefile.gfortran-cmake:69: pwqmmm.o] Error 1
To overcome this error, I added DLAMMPS_LIB_MPI to the MPICXXFLAGS variable definition
and tried again with command
make -f Makefile.gfortran-cmake pwqmmm.x
Now the error encountered is:
90:311: more undefined references to `__uspp_param_MOD_upf’ follow
/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
Please suggest, what can I further do or edit to complete this final step
(Even if I followed with make instead of cmake, same error at the final step is encountered)
Thank you in advance.