[Pw_forum] espresso+openmpi

[A Keshtkar]

lotfan be hem email farsi bezanid va begid ta hala chekar kardin


On Sun, Dec 1, 2013 at 2:52 PM, raha khalili <khadije.khalili at gmail.com>wrote:

> 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?
>>
>>
>> ********************************************************
>> - Article premier - Les hommes naissent et demeurent
>> libres et ègaux en droits. Les distinctions sociales
>> ne peuvent être fondèes que sur l'utilitè commune
>> - Article 2 - Le but de toute association politique
>> est la conservation des droits naturels et
>> imprescriptibles de l'homme. Ces droits sont la libertè,
>> la propriètè, la sùretè et la rèsistance à l'oppression.
>> ********************************************************
>>
>>    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>
>>    ResearcherID: F-6308-2012
>>
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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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