[QE-users] Installing on Mac

Wed Dec 26 18:02:16 CET 2018

If you are using a Macbook Pro with four cores and would like to perform calculations in parallel, you will need to compile with MPICH or OpenMPI. If you are a student, the Intel Fortran compilers are free (and faster than gFortran). They can be obtained from Intels website, it is an easy download with a disk image that automagically unpacks everything in …/opt/intel Keep in mind that you’ll also need the MKL libraries which include the FFT libs.

If not, the best way to obtain the gnu Fortran compilers is with Homebrew (as previously mentioned).

On Dec 26, 2018, at 11:43 AM, Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:

Hi,

I am pasting the compilation data from my Mac. You may compare this with yours. Check your homebrew with fortran version or try running a simple fortran script. I have a 6.3 version in my Mac air with GNU Fortran (Homebrew GCC 8.2.0) 8.2.0. I hope this will work..

Sitangshu

checking build system type... x86_64-apple-darwin17.7.0
checking ARCH... mac686
checking setting AR... ... ar
checking setting ARFLAGS... ... ruv
checking for gfortran... gfortran
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... no
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 gcc... gcc
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ISO C89... none needed
checking whether we are using the GNU Fortran compiler... (cached) yes
checking whether gfortran accepts -g... (cached) 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 8.2
setting F90... gfortran
setting MPIF90... mpif90
checking whether we are using the GNU C compiler... (cached) yes
checking whether gcc accepts -g... (cached) yes
checking for gcc option to accept ISO C89... (cached) none needed
setting CC... gcc
setting CFLAGS... -O3
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 CPP... cpp
setting CPPFLAGS... -P -traditional
setting LD... mpif90
setting LDFLAGS... -g
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking for library containing dgemm... no
in /usr/local/lib:  checking for library containing dgemm... no
checking for library containing dgemm... -lblas
setting BLAS_LIBS... -lblas
checking for library containing dspev... -llapack
checking how to run the C preprocessor... gcc -E
checking for grep that handles long lines and -e... /usr/bin/grep
checking for egrep... /usr/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 FFT... checking for DftiComputeForward in -lmkl_intel_lp64... no
checking for library containing dfftw_execute_dft... no
in /usr/local/lib:  checking for library containing dfftw_execute_dft... no

checking MASS...
checking for library containing mpi_init... 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 ELPA...
checking for ranlib... ranlib
checking for wget... wget -O
setting WGET... wget -O
setting DFLAGS... -D__FFTW -D__MPI
setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/
configure: creating ./config.status
config.status: creating install/make_lapack.inc
config.status: creating include/configure.h
config.status: creating make.inc
config.status: creating configure.msg
config.status: creating install/make_wannier90.inc
config.status: creating include/c_defs.h
--------------------------------------------------------------------
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= -lblas
  LAPACK_LIBS= -llapack  -lblas
  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.

On Wed, Dec 26, 2018 at 9:44 PM Stefano Baroni <baroni at sissa.it<mailto:baroni at sissa.it>> wrote:
I have limited experience, but the configure log seems to indicate that the gfortran compiler, which is free, is actually detected and for some reasons it does not seem to work. Try to compile “by hand” some files and figure out why the QE configure script is not happy with the compiler it finds … SB

On 26 Dec 2018, at 16:18, Mehmet ERDEM <mehmet.erdem at gtu.edu.tr<mailto:mehmet.erdem at gtu.edu.tr>> wrote:

I have troubles installing quantum espresso to the Mac. I currently use the last version, I even used previous versions in linux. When I try to configure, it says you need Fortran compiler which is expensive in Mac, whereas it is free in linux.

Mehmets-MacBook-Pro:qe-6.3 ERDEM$ ./configure
checking build system type... x86_64-apple-darwin17.7.0
checking ARCH... mac686
checking setting AR... ... ar
checking setting ARFLAGS... ... ruv
checking for gfortran... gfortran
checking whether the Fortran compiler works... no
configure: error: in `/Users/ERDEM/Downloads/qe-6.3':
configure: error: Fortran compiler cannot create executables
See `config.log' for more details

How can I install on Mac?

Thanks

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Stefano Baroni - Trieste —  http://stefano.baroni.me<http://stefano.baroni.me/>

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--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Will DeBenedetti
Graduate Student
Cornell University

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