Dear QE users, I am having troubles in correctly defining the building environment for QE (6.0) in order to tell it to use the already compiled external libraries BLAS, BLACS, LAPACK, SCALAPACK, HDF5, FFTW, OPENMPI.
Beforehand I have to say that all libraries paths are set into PATH and LD_LIBRARY_PATH environment variables. If I give the line below I get configure to success, but the lapack libraries are set to internal and no hdf5 or scalapack, nor mpi folders are reported in conf.log (however the parallel environment is detected): ./configure --prefix=/opt/espresso-6.0_openmpi-2.0.1_gnu_extlibs --enable-shared --enable-parallel --with-netlib=yes --with-scalapack=yes --with-hdf5=/opt/hdf5-1.10.1/ MPI90=mpifort LIBS="-L/opt/fft3-3.3.6/lib -L/opt/hdf5-1.10.1/lib -L/opt/lapack-3.7.0_gnu/ -llapack -lrefblas -L/opt/scalapack-2.0.2-ompi-2.0.1_gnu -lscalapack -L/opt/mpiblacs/BLACS/LIB/ -lblacs -lblacsF77init -L/opt/netcdf-4.4.1.1/installed/lib -lnetcdf -L/opt/netcdf-fortran-4.4.4/lib -lnetcdff -L/opt/zlib-1.2.11/lib" IFLAGS="-I/opt/fft3-3.3.6/include -I/opt/hdf5-1.10.1/include -I/opt/netcdf-4.4.1.1/installed/include -I/opt/netcdf-fortran-4.4.4/include -I/opt/zlib-1.2.11/include" I have the same problem if I specify CPPFLAGS instead of IFLAGS and LDFLAGS instead of LIBS. If I try to directly export the variable I find in the make.inc instead with the line below the option are not recognized and even the parallel environment is not detected: ./configure --prefix=/opt/espresso-6.0_openmpi-2.0.1_gnu_extlibs --enable-shared --enable-parallel --with-netlib=yes --with-scalapack=yes --with-hdf5=/opt/hdf5-1.10.1/ MPI90=mpifort IFLAGS="-I/opt/fft3-3.3.6/include -I/opt/hdf5-1.10.1/include -I/opt/netcdf-4.4.1.1/installed/include -I/opt/netcdf-fortran-4.4.4/include -I/opt/zlib-1.2.11/include" BLAS_LIBS="-L/opt/lapack-3.7.0_gnu -lrefblas" BLAS_LIBS_SWITCH="external" LAPACK_LIBS="-L/opt/lapack-3.7.0_gnu -llapack -lrefblas" LAPACK_LIBS_SWITCH="external" SCALAPACK_LIBS="-L/opt/scalapack-2.0.2-ompi-2.0.1_gnu -lscalapack" FFT_LIBS="-L/opt/fft3-3.3.6/lib -lfftw3" HDF5_LIB="-L/opt/hdf5-1.10.1/lib -lhdf5 -lhdf5_fortran -lhdf5_hl -lhdf5hl_fortran" MPI_LIBS="-L/opt/openmpi-2.0.1_gnu/lib -lmpi -lmpi_mpifh -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lompitrace -lopen-pal -lopen-rte -loshmem" Can you help me understand what I am missing here, please? Thanks, regards -- Aldo Ugolotti Ph. D. student Department of Materials Science, University of Milano-Bicocca, U5, Via R. Cozzi 55, 20125 Milano, Italy. email: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
