<P>Dear all,</P>
<P> I am new here and a bignner to use QE. I just installed QE5.2.0 in my computers.</P>
<P>My linux OS is RHLnix 6.5. I use Intel composer xe 2015: icc, ifort, MKL and MPI.</P>
<P> </P>
<P>1) The following is the output from RHLinux 6.5 for ./configure CC=icc FC=ifort MPIF90=mpiifort: </P>
<P><STRONG> configure output:</STRONG></P>
<P>checking build system type... x86_64-unknown-linux-gnu<BR>detected architecture... x86_64<BR>checking for Fortran compiler default output file name... a.out<BR>checking whether the Fortran compiler works... yes<BR>checking whether we are cross compiling... yes<BR>checking for suffix of executables... <BR>checking for suffix of object files... o<BR>checking whether we are using the GNU Fortran compiler... no<BR>checking whether ifort accepts -g... yes<BR>checking for Fortran flag to compile .f90 files... none<BR>checking for mpiifort... mpiifort<BR>checking whether we are using the GNU Fortran compiler... no<BR>checking whether mpiifort accepts -g... yes<BR>checking version of mpiifort... ifort 15.0.1.133<BR>setting F90... ifort<BR>setting MPIF90... mpiifort<BR>checking whether we are using the GNU C compiler... yes<BR>checking whether icc accepts -g... yes<BR>checking for icc option to accept ISO C89... none needed<BR>setting CC... icc<BR>checking how to run the C preprocessor... icc -E<BR>checking for grep that handles long lines and -e... /bin/grep<BR>checking for egrep... /bin/grep -E<BR>checking for ANSI C header files... yes<BR>checking for sys/types.h... yes<BR>checking for sys/stat.h... yes<BR>checking for stdlib.h... yes<BR>checking for string.h... yes<BR>checking for memory.h... yes<BR>checking for strings.h... yes<BR>checking for inttypes.h... yes<BR>checking for stdint.h... yes<BR>checking for unistd.h... yes<BR>checking size of int *... 8<BR>checking malloc.h usability... yes<BR>checking malloc.h presence... yes<BR>checking for malloc.h... yes<BR>checking for struct mallinfo.arena... yes<BR>checking for ifort... ifort<BR>checking whether we are using the GNU Fortran 77 compiler... no<BR>checking whether ifort accepts -g... yes<BR>setting F77... ifort<BR>using F90... ifort<BR>setting FFLAGS... -O2 -assume byterecl -g -traceback<BR>setting F90FLAGS... $(FFLAGS) -nomodule<BR>setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback<BR>setting FFLAGS_NOMAIN... -nofor_main<BR>setting CFLAGS... -O3<BR>
setting CPP... cpp<BR>setting CPPFLAGS... -P -C -traditional<BR>setting LD... mpiifort<BR>setting LDFLAGS...<BR>setting AR... ar<BR>setting ARFLAGS... ruv<BR>checking whether make sets $(MAKE)... yes<BR>checking whether Fortran files must be preprocessed... no<BR>checking how to get verbose linking output from ifort... -v<BR>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<BR>checking for dummy main to link with Fortran 77 libraries... none<BR>checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore<BR>checking for library containing dgemm... -lmkl_intel_lp64<BR>checking for library containing dspev... none required<BR>setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core<BR>setting LAPACK_LIBS...<BR>checking for library containing dfftw_execute_dft... no<BR>in /usr/local/lib: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checkin
g for library containing dfftw_execute_dft... no<BR>in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking
for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library containing dfftw_execute_dft... no<BR>in /opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4: checking for library containing dfftw_execute_dft... no<BR>setting FFT_LIBS...<BR>setting MASS_LIBS...<BR>checking for library containing mpi_init... none required<BR>setting MPI_LIBS...<BR>checking for library containing mpi_init... (cached) none required<BR>checking for library containing pdgemr2d... no<BR>checking for library containing pdgemr2d... no<BR>checking for library containing pdgemr2d... no<BR>checking for library containing pdgemr2d... no<BR>checking for library containing pdgemr2d... no<BR>checking for library containing pdgemr2d... no<BR>setting SCALAPACK_LIBS... -L/bgsys/local/scalapack/lib -lscalapack -L/bgsys/local/blacs/lib -lblacs -lblacsF
77init -lblacs<BR>setting DFLAGS... -D__INTEL -D__FFTW -D__MPI -D__PARA<BR>setting IFLAGS... -I../include<BR>setting FDFLAGS... $(DFLAGS)<BR>checking for ranlib... ranlib<BR>setting RANLIB... ranlib<BR>checking for wget... wget -O<BR>setting WGET... wget -O<BR>configure: creating ./config.status<BR>config.status: creating include/fft_defs.h<BR>config.status: creating make.sys<BR>config.status: creating configure.msg<BR>config.status: creating install/make_wannier90.sys<BR>config.status: creating install/make_blas.inc<BR>config.status: creating install/make_lapack.inc<BR>config.status: creating include/c_defs.h<BR>config.status: include/c_defs.h is unchanged<BR>--------------------------------------------------------------------<BR>ESPRESSO can take advantage of several optimized numerical libraries<BR>(essl, fftw, mkl...). This configure script attempts to find them,<BR>but may fail if they have been installed in non-standard locations.<BR>If a required library is not found, the local copy will be compiled.</P>
<P>The following libraries have been found:<BR> BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core<BR> LAPACK_LIBS=<BR> FFT_LIBS=<BR>Please check if this is what you expect.</P>
<P>If any libraries are missing, you may specify a list of directories<BR>to search and retry, as follows:<BR> ./configure LIBDIRS="list of directories, separated by spaces"</P>
<P>Parallel environment detected successfully.\<BR>Configured for compilation of parallel executables.</P>
<P>For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).<BR>--------------------------------------------------------------------<BR>configure: success</P>
<P> </P>
<P> </P>
<P>2) Then I did some modifications to make.sys, the final file is as following:</P>
<P><STRONG>make.sys:</STRONG></P>
<P># make.sys. Generated from make.sys.in by configure.</P>
<P># compilation rules</P>
<P>.SUFFIXES :<BR>.SUFFIXES : .o .c .f .f90</P>
<P># most fortran compilers can directly preprocess c-like directives: use<BR># $(MPIF90) $(F90FLAGS) -c $<<BR># if explicit preprocessing by the C preprocessor is needed, use:<BR># $(CPP) $(CPPFLAGS) $< -o $*.F90 <BR># $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o<BR># remember the tabulator in the first column !!!</P>
<P>.f90.o:<BR> $(MPIF90) $(F90FLAGS) -c $<</P>
<P># .f.o and .c.o: do not modify</P>
<P>.f.o:<BR> $(F77) $(FFLAGS) -c $<</P>
<P>.c.o:<BR> $(CC) $(CFLAGS) -c $<</P>
<P># topdir for linking espresso libs with plugins<BR>TOPDIR = /home/mhzhang/QE/espresso-5.2.0</P>
<P># DFLAGS = precompilation options (possible arguments to -D and -U)<BR># used by the C compiler and preprocessor<BR># FDFLAGS = as DFLAGS, for the f90 compiler<BR># See include/defs.h.README for a list of options and their meaning<BR># With the exception of IBM xlf, FDFLAGS = $(DFLAGS)<BR># For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas </P>
<P># MANUAL_DFLAGS = additional precompilation option(s), if desired<BR># You may use this instead of tweaking DFLAGS and FDFLAGS<BR># BEWARE: will not work for IBM xlf! Manually edit FDFLAGS<BR>MANUAL_DFLAGS =<BR>DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA $(MANUAL_DFLAGS)<BR>FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)</P>
<P># IFLAGS = how to locate directories where files to be included are<BR># In most cases, IFLAGS = -I../include</P>
<P>IFLAGS = -I../include</P>
<P># MOD_FLAGS = flag used by f90 compiler to locate modules<BR># Each Makefile defines the list of needed modules in MODFLAGS</P>
<P>MOD_FLAG = -I</P>
<P># Compilers: fortran-90, fortran-77, C<BR># If a parallel compilation is desired, MPIF90 should be a fortran-90 <BR># compiler that produces executables for parallel execution using MPI<BR># (such as for instance mpif90, mpf90, mpxlf90,...);<BR># otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)<BR># If you have a parallel machine but no suitable candidate for MPIF90,<BR># try to specify the directory containing "mpif.h" in IFLAGS<BR># and to specify the location of MPI libraries in MPI_LIBS</P>
<P>MPIF90 = mpiifort<BR>#F90 = ifort<BR>CC = icc<BR>F77 = ifort</P>
<P># C preprocessor and preprocessing flags - for explicit preprocessing, <BR># if needed (see the compilation rules above)<BR># preprocessing flags must include DFLAGS and IFLAGS</P>
<P>CPP = cpp<BR>CPPFLAGS = -P -C -traditional $(DFLAGS) $(IFLAGS)</P>
<P># compiler flags: C, F90, F77<BR># C flags must include DFLAGS and IFLAGS<BR># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax</P>
<P>CFLAGS = -O3 $(DFLAGS) $(IFLAGS)<BR>F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)<BR>FFLAGS = -O2 -assume byterecl -g -traceback -I$(MKLROOT)/include/fftw/ -I${MKLROOT}/include/intel64/lp64 -I${MKLROOT}/include </P>
<P># compiler flags without optimization for fortran-77<BR># the latter is NEEDED to properly compile dlamch.f, used by lapack</P>
<P>FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback</P>
<P># compiler flag needed by some compilers when the main is not fortran<BR># Currently used for Yambo</P>
<P>FFLAGS_NOMAIN = -nofor_main</P>
<P># Linker, linker-specific flags (if any)<BR># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</P>
<P>LD = mpiifort<BR>LDFLAGS = -static-intel <BR>LD_LIBS = </P>
<P># External Libraries (if any) : blas, lapack, fft, MPI</P>
<P># If you have nothing better, use the local copy :<BR># BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a<BR># BLAS_LIBS_SWITCH = internal</P>
<P>LINK =-Wl,--start-group \<BR>${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \<BR> ${MKLROOT}/lib/intel64/libmkl_core.a \<BR>${MKLROOT}/lib/intel64/libmkl_sequential.a \<BR>-Wl,--end-group \<BR>-lpthread -lm</P>
<P>BLAS_LIBS =$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a \<BR>$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a \<BR> $(LINK)</P>
<P>BLAS_LIBS_SWITCH = external</P>
<P># If you have nothing better, use the local copy :<BR># LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a<BR># LAPACK_LIBS_SWITCH = internal<BR># For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !<BR># remember that LAPACK_LIBS precedes BLAS_LIBS in loading order</P>
<P>LAPACK_LIBS = <BR>LAPACK_LIBS_SWITCH = external</P>
<P>ELPA_LIBS_SWITCH = disabled<BR>SCALAPACK_LIBS = </P>
<P># nothing needed here if the the internal copy of FFTW is compiled<BR># (needs -D__FFTW in DFLAGS)</P>
<P>FFT_LIBS = $(MKLROOT)/lib/intel64/libfftw3xf_intel_lp64.a</P>
<P># For parallel execution, the correct path to MPI libraries must<BR># be specified in MPI_LIBS (except for IBM if you use mpxlf)</P>
<P>MPI_LIBS = -L$(I_MPI_ROOT)/intel64/lib -lmpi</P>
<P># IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS</P>
<P>MASS_LIBS = </P>
<P># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv</P>
<P>AR = ar<BR>ARFLAGS = ruv</P>
<P># ranlib command. If ranlib is not needed (it isn't in most cases) use<BR># RANLIB = echo</P>
<P>RANLIB = ranlib</P>
<P># all internal and external libraries - do not modify</P>
<P>FLIB_TARGETS = all</P>
<P>LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a <BR>LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)</P>
<P># wget or curl - useful to download from network<BR>WGET = wget -O</P>
<P># Install directory <BR>PREFIX = $(INSTALLDIR)<BR></P>
<P>3) I had the following error message when running ./check-pw.x.j in /PW/tests</P>
<P>[mhzhang@localhost tests]$ ./check-pw.x.j<BR>Checking atom-lsda...application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<BR>FAILED with error condition!<BR>Input: atom-lsda.in, Output: atom-lsda.out, Reference: atom-lsda.ref<BR>Aborting<BR>[mhzhang@localhost tests]$ </P>
<P> </P>
<P>4) Can anyone give me some clues with wrong with my install? Thanks a lot!</P>
<P>PS. I add LINK and BLAS_LIBS based on Intel MKL advisor.</P>
<P>Best</P>
<P>Manhong Zhang</P>
<P>College of Electric and Electrical Engineering</P>
<P>North China Electric Power University</P>
<P>Beijing China</P>
<P> </P>
<P> </P>
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