Dear QE users, I am compiling QE (version:5.1.2) in the high performance computing (hpc) using gfortran compiler. In the beginning, I did "./configure", the output is showing like as follows.
checking build system type... x86_64-unknown-linux-gnu detected architecture... x86_64 checking for ifort... no checking for pgf90... no checking for pathf95... no checking for sunf95... no checking for openf95... no checking for gfortran... gfortran configure: WARNING: using cross tools not prefixed with host triplet checking for Fortran compiler default output file name... a.out checking whether the Fortran compiler works... yes checking whether we are cross compiling... yes checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU Fortran compiler... yes checking whether gfortran accepts -g... yes checking for Fortran flag to compile .f90 files... none checking for mpif90... mpif90 checking whether we are using the GNU Fortran compiler... yes checking whether mpif90 accepts -g... yes checking version of mpif90... gfortran 4.1.2 setting F90... gfortran setting MPIF90... mpif90 checking for cc... cc checking whether we are using the GNU C compiler... yes checking whether cc accepts -g... yes checking for cc option to accept ISO C89... none needed setting CC... cc checking how to run the C preprocessor... cc -E checking for grep that handles long lines and -e... /bin/grep checking for egrep... /bin/grep -E checking for ANSI C header files... yes checking for sys/types.h... yes checking for sys/stat.h... yes checking for stdlib.h... yes checking for string.h... yes checking for memory.h... yes checking for strings.h... yes checking for inttypes.h... yes checking for stdint.h... yes checking for unistd.h... yes checking size of int *... 8 checking malloc.h usability... yes checking malloc.h presence... yes checking for malloc.h... yes checking for struct mallinfo.arena... yes checking for gfortran... gfortran checking whether we are using the GNU Fortran 77 compiler... yes checking whether gfortran accepts -g... yes setting F77... gfortran using F90... gfortran setting FFLAGS... -O3 -g setting F90FLAGS... $(FFLAGS) -x f95-cpp-input setting FFLAGS_NOOPT... -O0 -g setting CFLAGS... -O3 setting CPP... cpp setting CPPFLAGS... -P -C -traditional setting LD... mpif90 setting LDFLAGS... -g -pthread setting AR... ar setting ARFLAGS... ruv checking whether make sets $(MAKE)... yes checking whether Fortran files must be preprocessed... no checking how to get verbose linking output from gfortran... -v checking for Fortran 77 libraries of gfortran... -L/usr/lib/gcc/x86_64-redhat-linux/4.1.2 -L/usr/lib/gcc/x86_64-redhat-linux/4.1.2/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -lgfortranbegin -lgfortran -lm checking for dummy main to link with Fortran 77 libraries... none checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore checking for library containing dgemm... no MKL not found in /opt/intel/composer*/mkl/lib/intel64: checking for library containing dgemm... no MKL not found in /opt/intel/Compiler/11.1/073/mkl/lib/em64t: checking for library containing dgemm... -lmkl_gf_lp64 checking for library containing dspev... none required setting BLAS_LIBS... -L/opt/intel/Compiler/11.1/073/mkl/lib/em64t -lmkl_gf_lp64 -lmkl_sequential -lmkl_core setting LAPACK_LIBS... checking for library containing dfftw_execute_dft... -lfftw3 setting FFT_LIBS... -lfftw3 setting MASS_LIBS... checking for library containing mpi_init... none required setting MPI_LIBS... checking for library containing mpi_init... (cached) none required checking for library containing pdgemr2d... no checking for library containing pdgemr2d... -lmkl_scalapack_lp64 setting SCALAPACK_LIBS... -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK setting IFLAGS... -I../include setting FDFLAGS... $(DFLAGS) checking for ranlib... ranlib setting RANLIB... ranlib checking for wget... wget -O setting WGET... wget -O configure: creating ./config.status config.status: creating include/fft_defs.h config.status: creating make.sys config.status: creating configure.msg config.status: creating install/make_wannier90.sys config.status: creating install/make_blas.inc config.status: creating install/make_lapack.inc config.status: creating include/c_defs.h config.status: include/c_defs.h is unchanged -------------------------------------------------------------------- ESPRESSO can take advantage of several optimized numerical libraries (essl, fftw, mkl...). This configure script attempts to find them, but may fail if they have been installed in non-standard locations. If a required library is not found, the local copy will be compiled. The following libraries have been found: BLAS_LIBS=-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t -lmkl_gf_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 FFT_LIBS= -lfftw3 Please check if this is what you expect. If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" Parallel environment detected successfully.\ Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). -------------------------------------------------------------------- configure: success After that, I did "make all", the output is showing like as follows (some of the lines are shown here). Error: 'normal' at (1) is not a member of the 'bz' structure In file bz_form.f90:1952 CALL inter_plane_line(x0, vect, bz_struc%normal(:,ifaces), xi) 1 Error: 'normal' at (1) is not a member of the 'bz' structure In file bz_form.f90:1958 ENDIF 1 Error: Expecting END DO statement at (1) In file bz_form.f90:1966 IF (ABS(bz_struc%normal(2,ifaces)) > 1.d-9) THEN 1 Error: 'normal' at (1) is not a member of the 'bz' structure In file bz_form.f90:1967 CALL inter_plane_line(x0, vect, bz_struc%normal(:,ifaces), xi) 1 Error: 'normal' at (1) is not a member of the 'bz' structure In file bz_form.f90:1973 ENDIF 1 Error: Expecting END DO statement at (1) In file bz_form.f90:1981 IF (ABS(bz_struc%normal(3,ifaces)) > 1.d-9) THEN 1 Error: 'normal' at (1) is not a member of the 'bz' structure In file bz_form.f90:1982 CALL inter_plane_line(x0, vect, bz_struc%normal(:,ifaces), xi) 1 Error: 'normal' at (1) is not a member of the 'bz' structure In file bz_form.f90:1988 ENDIF 1 Error: Expecting END DO statement at (1) make[1]: *** [bz_form.o] Error 1 make[1]: Leaving directory `/home/abhijit/venkat1/soft1/espresso-5.1.2/Modules' make: *** [mods] Error 1 I check all available sources in the entire day, however, I am unable to trace out the problem. I am completely unaware of this problem. Please suggest me what to do and come out of this problem. Any suggestions are welcome. venkataramana PhD student IIT Bombay
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