Dear Michele, If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or later (see here <https://gitlab.com/QEF/q-e/-/wikis/Support/Prerequisites>). Could you check if this applies to you? I had a similar error when compiling with an older version of git. Plus, also make sure you have the m4 package installed.
Let me know if that helps, Lorenzo ******************************** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ > Il giorno 21 apr 2023, alle ore 12:28, Michele Re Fiorentin > <michele.refioren...@polito.it> ha scritto: > > Dear QE developers and users, > > I’m trying to install QE on a GPU-accelerated system (M100) while linking it > to libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with > the same compilers and libraries: > > LIBXC: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort > --prefix=/m100/home/userexternal/mrefiore/libxc > > QE: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort > --enable-openmp --with-cuda=/cineca/prod/opt/compilers/cuda/11.0/none > --with-cuda-runtime=11.0 --with-cuda-cc=70 --with-scalapack=no > --enable-cuda-env-check=no --with-libxc=yes > --with-libxc-prefix=/m100/home/userexternal/mrefiore/libxc > --with-libxc-include=/m100/home/userexternal/mrefiore/libxc/include > > Libxc compiles very well without problems. > QE configure runs smoothly, the library is found and the linker does not > complain. > However, when compiling pw I get the following error > > make[1]: Entering directory > '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib' > mpipgifort -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI > -D__CUDA -D__FFTW3 -D__LIBXC -D__MPI -Mcuda=cc70,cuda11.0 > -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src > -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/include > -acc -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src > -I. -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//include > -I/cineca/prod/opt/libraries/fftw/3.3.8/gnu--8.4.0/include > -I/m100/home/userexternal/mrefiore/libxc/include > -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//upflib -c > dft_setting_routines.f90 > NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared > (dft_setting_routines.f90) > NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared > (dft_setting_routines.f90) > 0 inform, 0 warnings, 2 severes, 0 fatal for matching_shortids > NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared > (dft_setting_routines.f90) > NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared > (dft_setting_routines.f90) > NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared > (dft_setting_routines.f90) > 0 inform, 0 warnings, 3 severes, 0 fatal for xclib_set_auxiliary_flags > make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2 > make[1]: Leaving directory > '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib' > make: *** [Makefile:206: librxc] Error 1 > > > Clearly the compilation fails. I can’t figure out how to solve the issues > with those symbols “not declared”. Is it a compiler incompatibility? > Any help would be much appreciated! > > > Michele > > > > > -- > Michele Re Fiorentin, PhD > > Department of Applied Science and Technology (DISAT) > Politecnico di Torino > corso Duca degli Abruzzi 24, 10129 Torino (Italy) > tel: +39 0110904333 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
