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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.
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<div class="">If not, the best way to obtain the gnu Fortran compilers is with Homebrew (as previously mentioned).<br class="">
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<div class="">On Dec 26, 2018, at 11:43 AM, Sitangshu Bhattacharya <<a href="mailto:sitangshu@iiita.ac.in" class="">sitangshu@iiita.ac.in</a>> wrote:</div>
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<div class="">Hi,</div>
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<div class="">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..</div>
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<div class="">Sitangshu<br class="">
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<div class="">checking build system type... x86_64-apple-darwin17.7.0<br class="">
checking ARCH... mac686<br class="">
checking setting AR... ... ar<br class="">
checking setting ARFLAGS... ... ruv<br class="">
checking for gfortran... gfortran<br class="">
checking whether the Fortran compiler works... yes<br class="">
checking for Fortran compiler default output file name... a.out<br class="">
checking for suffix of executables... <br class="">
checking whether we are cross compiling... no<br class="">
checking for suffix of object files... o<br class="">
checking whether we are using the GNU Fortran compiler... yes<br class="">
checking whether gfortran accepts -g... yes<br class="">
checking for gcc... gcc<br class="">
checking whether we are using the GNU C compiler... yes<br class="">
checking whether gcc accepts -g... yes<br class="">
checking for gcc option to accept ISO C89... none needed<br class="">
checking whether we are using the GNU Fortran compiler... (cached) yes<br class="">
checking whether gfortran accepts -g... (cached) yes<br class="">
checking for Fortran flag to compile .f90 files... none<br class="">
checking for mpif90... mpif90<br class="">
checking whether we are using the GNU Fortran compiler... yes<br class="">
checking whether mpif90 accepts -g... yes<br class="">
checking version of mpif90... gfortran 8.2<br class="">
setting F90... gfortran<br class="">
setting MPIF90... mpif90<br class="">
checking whether we are using the GNU C compiler... (cached) yes<br class="">
checking whether gcc accepts -g... (cached) yes<br class="">
checking for gcc option to accept ISO C89... (cached) none needed<br class="">
setting CC... gcc<br class="">
setting CFLAGS... -O3<br class="">
checking for gfortran... gfortran<br class="">
checking whether we are using the GNU Fortran 77 compiler... yes<br class="">
checking whether gfortran accepts -g... yes<br class="">
setting F77... gfortran<br class="">
using F90... gfortran<br class="">
setting FFLAGS... -O3 -g<br class="">
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input<br class="">
setting FFLAGS_NOOPT... -O0 -g<br class="">
setting CPP... cpp<br class="">
setting CPPFLAGS... -P -traditional<br class="">
setting LD... mpif90<br class="">
setting LDFLAGS... -g<br class="">
checking whether make sets $(MAKE)... yes<br class="">
checking whether Fortran files must be preprocessed... no<br class="">
checking for library containing dgemm... no<br class="">
in /usr/local/lib: checking for library containing dgemm... no<br class="">
checking for library containing dgemm... -lblas<br class="">
setting BLAS_LIBS... -lblas<br class="">
checking for library containing dspev... -llapack<br class="">
checking how to run the C preprocessor... gcc -E<br class="">
checking for grep that handles long lines and -e... /usr/bin/grep<br class="">
checking for egrep... /usr/bin/grep -E<br class="">
checking for ANSI C header files... yes<br class="">
checking for sys/types.h... yes<br class="">
checking for sys/stat.h... yes<br class="">
checking for stdlib.h... yes<br class="">
checking for string.h... yes<br class="">
checking for memory.h... yes<br class="">
checking for strings.h... yes<br class="">
checking for inttypes.h... yes<br class="">
checking for stdint.h... yes<br class="">
checking for unistd.h... yes<br class="">
checking FFT... checking for DftiComputeForward in -lmkl_intel_lp64... no<br class="">
checking for library containing dfftw_execute_dft... no<br class="">
in /usr/local/lib: checking for library containing dfftw_execute_dft... no<br class="">
<br class="">
checking MASS... <br class="">
checking for library containing mpi_init... none required<br class="">
checking for library containing pdgemr2d... no<br class="">
checking for library containing pdgemr2d... no<br class="">
checking for library containing pdgemr2d... no<br class="">
checking for library containing pdgemr2d... no<br class="">
checking for library containing pdgemr2d... no<br class="">
checking ELPA... <br class="">
checking for ranlib... ranlib<br class="">
checking for wget... wget -O<br class="">
setting WGET... wget -O<br class="">
setting DFLAGS... -D__FFTW -D__MPI<br class="">
setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/<br class="">
configure: creating ./config.status<br class="">
config.status: creating install/make_lapack.inc<br class="">
config.status: creating include/configure.h<br class="">
config.status: creating make.inc<br class="">
config.status: creating configure.msg<br class="">
config.status: creating install/make_wannier90.inc<br class="">
config.status: creating include/c_defs.h<br class="">
--------------------------------------------------------------------<br class="">
ESPRESSO can take advantage of several optimized numerical libraries<br class="">
(essl, fftw, mkl...). This configure script attempts to find them,<br class="">
but may fail if they have been installed in non-standard locations.<br class="">
If a required library is not found, the local copy will be compiled.<br class="">
<br class="">
The following libraries have been found:<br class="">
BLAS_LIBS= -lblas <br class="">
LAPACK_LIBS= -llapack -lblas <br class="">
FFT_LIBS=<br class="">
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Please check if this is what you expect.<br class="">
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If any libraries are missing, you may specify a list of directories<br class="">
to search and retry, as follows:<br class="">
./configure LIBDIRS="list of directories, separated by spaces"<br class="">
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Parallel environment detected successfully.\<br class="">
Configured for compilation of parallel executables.<br class="">
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<div dir="ltr" class="">On Wed, Dec 26, 2018 at 9:44 PM Stefano Baroni <<a href="mailto:baroni@sissa.it" class="">baroni@sissa.it</a>> wrote:<br class="">
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<div style="overflow-wrap: break-word;" class="">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<br class="">
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<div class="">On 26 Dec 2018, at 16:18, Mehmet ERDEM <<a href="mailto:mehmet.erdem@gtu.edu.tr" target="_blank" class="">mehmet.erdem@gtu.edu.tr</a>> wrote:</div>
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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.</div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">Mehmets-MacBook-Pro:qe-6.3 ERDEM$ ./configure<span class="gmail-m_-683083180698215296x_x_Apple-converted-space"> </span></span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">checking build system type... x86_64-apple-darwin17.7.0</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">checking ARCH... mac686</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">checking setting AR... ... ar</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">checking setting ARFLAGS... ... ruv</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">checking for gfortran... gfortran</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">checking whether the Fortran compiler works... no</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">configure: error: in `/Users/ERDEM/Downloads/qe-6.3':</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">configure: error: Fortran compiler cannot create executables</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">See `config.log' for more details</span></div>
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How can I install on Mac?</div>
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Thanks</div>
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mailing list</span><br style="font-family:Helvetica;font-size:14px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none" class="">
<a href="mailto:users@lists.quantum-espresso.org" style="font-family:Helvetica;font-size:14px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank" class="">users@lists.quantum-espresso.org</a><br style="font-family:Helvetica;font-size:14px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none" class="">
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<div style="margin:0px" class=""><font class="gmail-m_-683083180698215296Apple-style-span"><span style="font-size:12px" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me/" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" target="_blank" class="">http://stefano.baroni.me</a><span style="font-size:12px" class=""> </span></font></div>
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_______________________________________________<br class="">
users mailing list<br class="">
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
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<div class=""><font size="3" class="">**********************************************</font></div>
<div class=""><font size="3" class="">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br class="">
</font></div>
<div class=""><font size="3" class="">Assistant Professor,</font></div>
<div class=""><font size="3" class="">Room No. 2221, CC-1,<br class="">
Nanoscale Electro-Thermal Laboratory,<br class="">
Department of Electronics and Communication Engineering,<br class="">
Indian Institute of Information Technology-Allahabad<br class="">
</font></div>
<font size="3" class=""><span class="">Uttar Pradesh 211 012</span><br class="">
India<br class="">
Telephone: 91-532-2922000 Extn.: 2131<br class="">
Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank" class="">
http://profile.iiita.ac.in/sitangshu/</a><br class="">
Institute: <a href="http://www.iiita.ac.in/" target="_blank" class="">http://www.iiita.ac.in/</a><br class="">
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_______________________________________________<br class="">
users mailing list<br class="">
<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
https://lists.quantum-espresso.org/mailman/listinfo/users</div>
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<div class="">Will DeBenedetti</div>
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<div class="">Cornell University</div>
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