[Pw_forum] installing OpenMPI and Quantum Espresso on a Mac OS X system

Wed Jun 10 16:03:14 CEST 2009

PWSCF users,

I am trying to get Quantum Espresso going on my Mac.  I am completely  
new to this kind of thing, but think I have done everything correctly  
yet the Espresso config process says, "Parallel environment not  
detected (is this a parallel machine?)" every time I run it.

Here are my particulars:
1.  MacPro with 2 x 3 GHz Quad-core Xeon-Intel processors, running OS  
X (10.5.7)

2.  I downloaded gfortran from MacResearch.org.  It is installed in / 
usr/local/bin.

3.  I downloaded OpenMPI version 1.3.2, unpacked and installed it with  
the following command in /usr/local,

sudo ./configure --with-mpi-f90-size=medium FC=gfortran F77=gfortran  
FCFLAGS=-m64 FFLAGS=-m64 CXXFLAGS=-m64 CFLAGS=-m64

Everything seems to be fine, with the libraries in /usr/local/lib and  
the binaries in /usr/local/bin.

4.  I downloaded Quantum Espresso v4.0.5 and unpacked it in /usr/ 
local.  I ran the config as follows:

sudo ./configure LD_LIBS=/usr/local/lib MPI_LIBS=/usr/local/lib  
FFT_LIBS=/usr/local/lib MPIF77=mpif77 MPIF90=mpif90 ARCH=mac686  
MPICC=mpic++

The output is here:
checking build system type... i686-apple-darwin9.7.0
checking architecture... mac686
checking for ifort... no
checking for g95... no
checking for gfortran... gfortran
checking for Fortran 77 compiler default output file name... a.out
checking whether the Fortran 77 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 77 compiler... yes
checking whether gfortran accepts -g... yes
checking for mpif90... mpif90
checking whether we are using the GNU Fortran 77 compiler... no
checking whether mpif90 accepts -g... no
checking version of mpif90... unknown, assuming gfortran
setting F90... gfortran
setting MPIF90... mpif90
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ANSI C... none needed
setting CC... cc
checking how to run the C preprocessor... cc -E
checking for egrep... 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 for int *... yes
checking size of int *... 4
checking malloc.h usability... no
checking malloc.h presence... no
checking for malloc.h... no
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
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
setting FFLAGS_NOOPT... -O0
setting CFLAGS... -O3
setting CPP... cpp
setting CPPFLAGS... -P -traditional
setting LD... mpif90
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
setting ARFLAGS_DYNAMIC...ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from gfortran... -v
checking for Fortran libraries of gfortran...  -lcrt1.10.5.o -L/usr/ 
local/lib/gcc/i386-apple-darwin9.0.0/4.3.0 -L/usr/local/lib/gcc/i386- 
apple-darwin9.0.0/4.3.0/../../.. -lgfortranbegin -lgfortran -lgcc_s. 
10.5 -lSystem
checking for dummy main to link with Fortran libraries... rm:  
conftest.dSYM: is a directory
none
checking for Fortran name-mangling scheme... rm: conftest.dSYM: is a  
directory
lower case, underscore, no extra underscore
checking for library containing dgemm... none required
checking for library containing zggev... -llapack
setting BLAS_LIBS... -latlas
setting LAPACK_LIBS... -llapack
setting FFT_LIBS... /usr/local/lib
checking for library containing fftwnd... no
setting MASS_LIBS...
setting MPI_LIBS... /usr/local/lib
checking for library containing mpi_init... no
setting DFLAGS... -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
setting IFLAGS... -I../include
setting FDFLAGS... $(DFLAGS)
checking for ranlib... ranlib
setting RANLIB... ranlib
configure: creating ./config.status
config.status: creating include/fft_defs.h
config.status: creating make.sys
config.status: creating configure.msg
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= -latlas
   LAPACK_LIBS= -llapack
   FFT_LIBS=/usr/local/lib
   MPI_LIBS=/usr/local/lib
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 not detected (is this a parallel machine?).
Configured for compilation of serial executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).

My PATH is :   /usr/bin:/bin:/usr/sbin:/sbin:/usr/local/bin:/usr/local/ 
lib:/usr/X11/bin

and I have set LD_LIBRARY_PATH and DYLD_LIBRARY_PATH to /usr/local/lib  
in my startup shell script.

I have not "made" Espresso yet because of the "parallel environment  
not detected" comment.

Does anyone see the mistake I am making?

I'd really appreciate any guidance whatsoever.

Michael

Michael Hayden
Professor and Chair
Department of Physics, UMBC
1000 Hilltop Circle
Baltimore, MD 21250
410-455-3199
410-455-1072 fax

Research Lab
http://userpages.umbc.edu/~hayden/polymers.html

Wiki page
http://thzpolymers.pbworks.com

Materials and Devices for Information Technology Research
http://stc-mditr.org/

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