Dear all, I am new here and a bignner to use QE. I just installed QE5.2.0 in my computers.
My linux OS is RHLnix 6.5. I use Intel composer xe 2015: icc, ifort, MKL and MPI. 1) The following is the output from RHLinux 6.5 for ./configure CC=icc FC=ifort MPIF90=mpiifort: configure output: checking build system type... x86_64-unknown-linux-gnu detected architecture... x86_64 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... no checking whether ifort accepts -g... yes checking for Fortran flag to compile .f90 files... none checking for mpiifort... mpiifort checking whether we are using the GNU Fortran compiler... no checking whether mpiifort accepts -g... yes checking version of mpiifort... ifort 15.0.1.133 setting F90... ifort setting MPIF90... mpiifort 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 for ifort... ifort 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 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 -C -traditional setting LD... mpiifort 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_2015.1.133/compiler/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64 -L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/ -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/ -L/lib/../lib64 -L/lib/../lib64/ -L/usr/lib/../lib64 -L/usr/lib/../lib64/ -L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64/ -L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4/ -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../ -L/lib64 -L/lib/ -L/usr/lib64 -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 checking for library containing dgemm... -lmkl_intel_lp64 checking for library containing dspev... none required setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core setting LAPACK_LIBS... checking for library containing dfftw_execute_dft... no in /usr/local/lib: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no setting FFT_LIBS... 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... no checking for library containing pdgemr2d... no checking for library containing pdgemr2d... no checking for library containing pdgemr2d... no checking for library containing pdgemr2d... no setting SCALAPACK_LIBS... -L/bgsys/local/scalapack/lib -lscalapack -L/bgsys/local/blacs/lib -lblacs -lblacsF77init -lblacs setting DFLAGS... -D__INTEL -D__FFTW -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= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core LAPACK_LIBS= FFT_LIBS= 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 2) Then I did some modifications to make.sys, the final file is as following: make.sys: # make.sys. Generated from make.sys.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c .f .f90 # most fortran compilers can directly preprocess c-like directives: use # $(MPIF90) $(F90FLAGS) -c $< # if explicit preprocessing by the C preprocessor is needed, use: # $(CPP) $(CPPFLAGS) $< -o $*.F90 # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o # remember the tabulator in the first column !!! .f90.o: $(MPIF90) $(F90FLAGS) -c $< # .f.o and .c.o: do not modify .f.o: $(F77) $(FFLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< # topdir for linking espresso libs with plugins TOPDIR = /home/mhzhang/QE/espresso-5.2.0 # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # FDFLAGS = as DFLAGS, for the f90 compiler # See include/defs.h.README for a list of options and their meaning # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas # MANUAL_DFLAGS = additional precompilation option(s), if desired # You may use this instead of tweaking DFLAGS and FDFLAGS # BEWARE: will not work for IBM xlf! Manually edit FDFLAGS MANUAL_DFLAGS = DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA $(MANUAL_DFLAGS) FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS) # IFLAGS = how to locate directories where files to be included are # In most cases, IFLAGS = -I../include IFLAGS = -I../include # MOD_FLAGS = flag used by f90 compiler to locate modules # Each Makefile defines the list of needed modules in MODFLAGS MOD_FLAG = -I # Compilers: fortran-90, fortran-77, C # If a parallel compilation is desired, MPIF90 should be a fortran-90 # compiler that produces executables for parallel execution using MPI # (such as for instance mpif90, mpf90, mpxlf90,...); # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) # If you have a parallel machine but no suitable candidate for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS # and to specify the location of MPI libraries in MPI_LIBS MPIF90 = mpiifort #F90 = ifort CC = icc F77 = ifort # C preprocessor and preprocessing flags - for explicit preprocessing, # if needed (see the compilation rules above) # preprocessing flags must include DFLAGS and IFLAGS CPP = cpp CPPFLAGS = -P -C -traditional $(DFLAGS) $(IFLAGS) # compiler flags: C, F90, F77 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O2 -assume byterecl -g -traceback -I$(MKLROOT)/include/fftw/ -I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include # compiler flags without optimization for fortran-77 # the latter is NEEDED to properly compile dlamch.f, used by lapack FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback # compiler flag needed by some compilers when the main is not fortran # Currently used for Yambo FFLAGS_NOMAIN = -nofor_main # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = mpiifort LDFLAGS = -static-intel LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI # If you have nothing better, use the local copy : # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a # BLAS_LIBS_SWITCH = internal LINK =-Wl,--start-group \ ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \ ${MKLROOT}/lib/intel64/libmkl_core.a \ ${MKLROOT}/lib/intel64/libmkl_sequential.a \ -Wl,--end-group \ -lpthread -lm BLAS_LIBS =$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a \ $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a \ $(LINK) BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a # LAPACK_LIBS_SWITCH = internal # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = LAPACK_LIBS_SWITCH = external ELPA_LIBS_SWITCH = disabled SCALAPACK_LIBS = # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = $(MKLROOT)/lib/intel64/libfftw3xf_intel_lp64.a # For parallel execution, the correct path to MPI libraries must # be specified in MPI_LIBS (except for IBM if you use mpxlf) MPI_LIBS = -L$(I_MPI_ROOT)/intel64/lib -lmpi # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv AR = ar ARFLAGS = ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify FLIB_TARGETS = all LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS) # wget or curl - useful to download from network WGET = wget -O # Install directory PREFIX = $(INSTALLDIR) 3) I had the following error message when running ./check-pw.x.j in /PW/tests [mhzhang@localhost tests]$ ./check-pw.x.j Checking atom-lsda...application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 FAILED with error condition! Input: atom-lsda.in, Output: atom-lsda.out, Reference: atom-lsda.ref Aborting [mhzhang@localhost tests]$ 4) Can anyone give me some clues with wrong with my install? Thanks a lot! PS. I add LINK and BLAS_LIBS based on Intel MKL advisor. Best Manhong Zhang College of Electric and Electrical Engineering North China Electric Power University Beijing China
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