[Pw_forum] espresso+openmpi

[raha khalili]

Dear Giuseppe and Keshtkar
Thank you for your reply, I have installed espresso as you said but it
doesn't work. I installed libraries espresso by yum. I don't know if I have
to install them by openmpi too.



On Mon, Nov 25, 2013 at 6:43 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Raha Khalili
>
> You ask explicitly the configure script for a parallel compilation
>
> > [khalili at localhost espresso-5.0.2]$ ./configure --enable-parallel
> > MPIF90=MPIF90 cc=mpicc F77=g77
>
> But the configure script does not detect any parallel f90 compiler on your
> machine. However it tries to use anyway the MPIF90 (what is it?) variable
> you set.
>
> > configure: WARNING: MPIF90 not found: using MPIF90 anyway
> ...
> > Parallel environment not detected \(is this a parallel machine?\).\
>
> and therefore when you try to compile the code, the mpif90 compiler is not
> found.
>
> > make[1]: MPIF90: Command not found
>
> If the openmpi compiler IS installed on your machine, then try to provide
> some meaningful path to the configure script, like, e.g. (this is MY
> mpif90...)
>
> MPIF90=/opt/mpich2-1.2.1p1.i11.1/bin/mpif90
>
> Otherwise, if you want to run a parallel version of QE you must install a
> parallel compiler. In ubuntu-like distros (ubuntu, mint, ...) you can
> download a perfectly working parallel mpif90 wrapper based on gfortran
> (mpich2, openmpi, ...), as well as the atlas and fftw3 libraries which
> allows
> for compiling a nice, almost "black box" parallel version of the QE codes.
> In fedora, I do not know.
>
> HTH
>
> Giuseppe
>
> On Monday 25 November 2013 15:36:56 raha khalili wrote:
> > Dear QE users
> > I want to install espresso-5.0.2 on fedora 18 with openmpi. But an error
> > happens:
> >
> > [khalili at localhost espresso-5.0.2]$ ./configure --enable-parallel
> > MPIF90=MPIF90 cc=mpicc F77=g77
> > checking build system type... x86_64-unknown-linux-gnu
> > checking architecture... x86_64
> > checking for ifort... no
> > checking for pgf90... no
> > checking for pathf95... no
> > checking for sunf95... no
> > checking for openf95... no
> > checking for gfortran... gfortran
> > configure: WARNING: using cross tools not prefixed with host triplet
> > 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... yes
> > 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 Fortran flag to compile .f90 files... none
> > checking for MPIF90... no
> > checking whether we are using the GNU Fortran compiler... no
> > checking whether  accepts -g... no
> > configure: WARNING: MPIF90 not found: using MPIF90 anyway
> > 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 ISO C89... none needed
> > setting CC... cc
> > checking how to run the C preprocessor... cc -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 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 whether we are using the GNU Fortran 77 compiler... yes
> > checking whether g77 accepts -g... yes
> > setting F77... g77
> > using F90... gfortran
> > setting FFLAGS... -O3 -g
> > setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
> > setting FFLAGS_NOOPT... -O0 -g
> > setting CFLAGS... -O3
> > setting CPP... cpp
> > setting CPPFLAGS... -P -traditional
> > setting LD... MPIF90
> > setting LDFLAGS... -g
> > 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 g77... -v
> > checking for Fortran 77 libraries of g77...
> > -L/usr/lib/gcc/x86_64-redhat-linux/3.4.6
> > -L/usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../../../lib64
> > -L/usr/lib/gcc/x86_64-redhat-linux/3.4.6/../../.. -L/lib/../lib64
> > -L/usr/lib/../lib64 -lfrtbegin -lg2c -lm
> > checking for dummy main to link with Fortran 77 libraries... none
> > checking for Fortran 77 name-mangling scheme... lower case, underscore,
> > extra underscore
> > checking for library containing dgemm... no
> > MKL not found
> > in /opt/intel/Compiler/*/*/mkl/lib/em64t: checking for library containing
> > dgemm... no
> > MKL not found
> > in /opt/intel/mkl/*/lib/em64t: checking for library containing dgemm...
> no
> > MKL not found
> > in /opt/intel/mkl*/lib/em64t: checking for library containing dgemm... no
> > MKL not found
> > checking for library containing dgemm... no
> > in /usr/local/lib: checking for library containing dgemm... no
> > checking for library containing dgemm... no
> > in /usr/local/lib: checking for library containing dgemm... no
> > checking for library containing dspev... no
> > in /usr/local/lib: checking for library containing dspev... no
> > setting BLAS_LIBS... /home/khalili/espresso-5.0.2/BLAS/blas.a
> > setting LAPACK_LIBS... /home/khalili/espresso-5.0.2/lapack-3.2/lapack.a
> > checking for library containing dfftw_execute_dft... -lfftw3
> > setting FFT_LIBS... -lfftw3
> > setting MASS_LIBS...
> > checking for library containing mpi_init... no
> > setting MPI_LIBS...
> > checking for library containing mpi_init... (cached) no
> > setting SCALAPACK_LIBS...
> > setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW3
> > 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=/home/khalili/espresso-5.0.2/BLAS/blas.a
> >   LAPACK_LIBS=/home/khalili/espresso-5.0.2/lapack-3.2/lapack.a
> >   FFT_LIBS= -lfftw3
> > 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).
> > --------------------------------------------------------------------
> > configure: success
> > [khalili at localhost espresso-5.0.2]$ make make all
> > make: *** No rule to make target `make'.  Stop.
> > [khalili at localhost espresso-5.0.2]$ make all
> > test -d bin || mkdir bin
> > cd install ; make  -f extlibs_makefile libiotk
> > make[1]: Entering directory `/home/khalili/espresso-5.0.2/install'
> > if test ! -d ../S3DE; then \
> > (gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \
> > if test -e Makefile_iotk; then \
> >         (cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \
> > if test -e iotk_config.h; then \
> > (cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi
> > cd ../S3DE/iotk/src; make lib+util;
> > make[2]: Entering directory `/home/khalili/espresso-5.0.2/S3DE/iotk/src'
> > make[2]: Nothing to be done for `lib+util'.
> > make[2]: Leaving directory `/home/khalili/espresso-5.0.2/S3DE/iotk/src'
> > cd ../bin; ln -fs ../S3DE/iotk/tools/iotk .; \
> > ln -fs ../S3DE/iotk/src/iotk.x .; \
> > ln -fs ../S3DE/iotk/src/iotk_print_kinds.x .; \
> > cd ../; ln -fs S3DE/iotk iotk
> > make[1]: Leaving directory `/home/khalili/espresso-5.0.2/install'
> > cd install ; make  -f extlibs_makefile libelpa
> > make[1]: Entering directory `/home/khalili/espresso-5.0.2/install'
> > touch fake_libelpa.a
> > rm fake_libelpa.a
> > make[1]: Leaving directory `/home/khalili/espresso-5.0.2/install'
> > ( cd Modules ; if test "make" = "" ; then make  TLDEPS= all ; \
> > else make  TLDEPS= all ; fi )
> > make[1]: Entering directory `/home/khalili/espresso-5.0.2/Modules'
> > MPIF90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3
> > -I../include -I../iotk/src -I../ELPA/src -I. -c fft_scalar.f90
> > make[1]: MPIF90: Command not found
> > make[1]: *** [fft_scalar.o] Error 127
> > make[1]: Leaving directory `/home/khalili/espresso-5.0.2/Modules'
> > make: *** [mods] Error 2
> >
> > Could anyone help me please?
>
>
> ********************************************************
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> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
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>
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-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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