Dear QE users I tried to install QE-5.0.3 using ifort and icc compliers. the following is message printed during compilation
*slave2 at slave2:~/espresso-5.0.3$ ./configure F77=ifort F90=ifort MPIF90=ifort CC=icc BLAS_LIBS="/opt/intel/mkl/lib/intel64/" LAPACK_LIBS="/opt/intel/mkl/lib/intel64/ /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/" FFT_LIB="/opt/intel/mkl/lib/intel64/" * checking build system type... x86_64-unknown-linux-gnu checking architecture... x86_64 checking for ifort... ifort configure: WARNING: using cross tools not prefixed with host triplet checking whether the Fortran compiler works... yes checking for Fortran compiler default output file name... a.out checking for suffix of executables... checking whether we are cross compiling... yes checking for suffix of object files... o checking whether we are using the GNU Fortran compiler... no checking whether ifort accepts -g... yes checking for Fortran flag to compile .f90 files... none checking for ifort... ifort checking whether we are using the GNU Fortran compiler... no checking whether ifort accepts -g... yes checking version of ifort... ifort 14.0.3.174 setting F90... ifort setting MPIF90... ifort checking whether we are using the GNU C compiler... yes checking whether icc accepts -g... yes checking for icc option to accept ISO C89... none needed setting CC... icc checking how to run the C preprocessor... icc -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 whether we are using the GNU Fortran 77 compiler... no checking whether ifort accepts -g... yes setting F77... ifort using F90... ifort setting FFLAGS... -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 setting F90FLAGS... $(FFLAGS) -nomodule setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback setting FFLAGS_NOMAIN... -nofor_main setting CFLAGS... -O3 setting CPP... cpp setting CPPFLAGS... -P -traditional setting LD... ifort setting LDFLAGS... 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 ifort... -v checking for Fortran 77 libraries of ifort... -L/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64 -L/usr/lib/gcc/x86_64-linux-gnu/4.7/ -L/usr/lib/gcc/x86_64-linux-gnu/4.7/../../../x86_64-linux-gnu/ -L/usr/lib/gcc/x86_64-linux-gnu/4.7/../../../../lib/ -L/lib/x86_64-linux-gnu/ -L/lib/../lib64 -L/lib/../lib/ -L/usr/lib/x86_64-linux-gnu/ -L/usr/lib/../lib/ -L/usr/lib/gcc/x86_64-linux-gnu/4.7/../../../ -L/lib64 -L/lib/ -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc -lpthread -lirc_s -ldl checking for dummy main to link with Fortran 77 libraries... none checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore setting BLAS_LIBS... /opt/intel/mkl/lib/intel64/ setting LAPACK_LIBS... /opt/intel/mkl/lib/intel64/ /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/ checking for library containing dfftw_execute_dft... -lfftw3 setting FFT_LIBS... -lfftw3 setting MASS_LIBS... checking for library containing mpi_init... -lmpi setting MPI_LIBS... -lmpi checking for library containing mpi_init... (cached) -lmpi *checking for library containing pdgemr2d... nochecking for library containing pdgemr2d... nochecking for library containing pdgemr2d... nochecking for library containing pdgemr2d... no* setting DFLAGS... -D__INTEL -D__FFTW3 -D__MPI -D__PARA setting IFLAGS... -I../include setting FDFLAGS... $(DFLAGS) checking for ranlib... ranlib setting RANLIB... ranlib checking for wget... wget -O setting WGET... wget -O configure: creating ./config.status config.status: creating include/fft_defs.h config.status: creating make.sys config.status: creating configure.msg config.status: creating install/make_wannier90.sys config.status: creating install/make_blas.inc config.status: creating install/make_lapack.inc config.status: creating include/c_defs.h config.status: include/c_defs.h is unchanged -------------------------------------------------------------------- ESPRESSO can take advantage of several optimized numerical libraries (essl, fftw, mkl...). This configure script attempts to find them, but may fail if they have been installed in non-standard locations. If a required library is not found, the local copy will be compiled. The following libraries have been found: BLAS_LIBS=/opt/intel/mkl/lib/intel64/ LAPACK_LIBS=/opt/intel/mkl/lib/intel64/ /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/ FFT_LIBS= -lfftw3 MPI_LIBS=-lmpi Please check if this is what you expect. If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" Parallel environment detected successfully.\ Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). -------------------------------------------------------------------- configure: success whether this configuration is correct? there are lot of "NOs" i understood first few. but whether *pdgemr2d *are needed for ifort *? since some NOs are* *checking for library containing pdgemr2d... nochecking for library containing pdgemr2d... nochecking for library containing pdgemr2d... nochecking for library containing pdgemr2d... no*. Second Question: finally i hit make all and it ended with error. *slave2 at slave2:~/espresso$ make all* test -d bin || mkdir bin cd install ; make -f extlibs_makefile libiotk make[1]: Entering directory `/home/slave2/espresso/install' if test ! -d ../S3DE; then \ (gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \ if test -e Makefile_iotk; then \ (cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \ if test -e iotk_config.h; then \ (cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi cd ../S3DE/iotk/src; make lib+util; make[2]: Entering directory `/home/slave2/espresso/S3DE/iotk/src' ifort -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -I../include -c iotk_error.f90 iotk_error.f90(473): error #5102: Cannot open include file 'mpif.h' include 'mpif.h' ----------^ iotk_error.f90(499): error #6404: This name does not have a type, and must have an explicit type. [MPI_COMM_WORLD] call MPI_Abort(MPI_COMM_WORLD,1,ierrx) -----------------^ compilation aborted for iotk_error.f90 (code 1) make[2]: *** [iotk_error.o] Error 1 make[2]: Leaving directory `/home/slave2/espresso/S3DE/iotk/src' make[1]: *** [libiotk] Error 2 make[1]: Leaving directory `/home/slave2/espresso/install' make: *** [libiotk] Error 2 slave2 at slave2:~/espresso$ How to resolve this problem thank you in advance ********************************* *Muthu.V ?Project Fellow?Madurai Kamaraj University* ********************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140611/dcf935de/attachment.html