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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
