[Pw_forum] espresso+openmpi

raha khalili khadije.khalili at gmail.com
Mon Dec 2 13:06:37 CET 2013 

Dear keshtkar
salam,
mamnonam.
ebteda ba "dastore yum install openmpi openmpi-devel" in barname ro nasb
kardam amma chon ba dastor systemctl nemishnakht dobare mpich nasb kardam k
download karde bodam va masire har 2 ro varede .bashrc kardam.
(motmaen nistam ba gfortran dorost hast ya kheir)

sepas, hamontri k gofte bodid blas va lapack ro ba yum nasb kardam. fftw ro
khodam download va nasbesh kardam amma nemidonam bayad ba openmpi bashe ya
na.

dar nahayat espresso ba taghirate mpif90=/usr/local/bin/mpif90 va
cc=/usr/local/bin/mpicc configure va install shod.

amma moduale load openmpi anjam nemishe
va hengame rune barnameha roye LD-library ha error mide.
aya bayad ghable rune barname in marahel roye client ha ham anjam beshe ya
bedone onha ham nabayad khata dashte bashe?

(ozrkhahi mikonam finglish neveshtam bedalile vojode kalamate englisi
jabeja mishe matn)

mamnon misham rahnemaii befarmaied



On Sun, Dec 1, 2013 at 10:31 PM, A Keshtkar <keshtkar.physics at gmail.com>wrote:

> 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
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Khadije Khalili
>> Ph.D Student of Solid-State Physics
>> Department of Physics
>> University of Mazandaran
>> Babolsar, Iran
>> kh.khalili at stu.umz.ac.ir
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131202/7733157b/attachment.html>

More information about the users mailing list