[Pw_forum] Installing QE-5.0.3 with ifort- iotk error- reg.,

Wed Jun 11 09:39:13 CEST 2014

this is not an iotk error, but a user error.

you specified "ifort" as MPI compiler wrapper, but it isn't and neither did
you point the configure script to the location of the MPI library and
headers.

how to compile QE with MPI has been explained a gazillion times on this
mailing list. even more so, there are plenty of MPI tutorials around and
documents that explain how to compile MPI applications.

please stop being ignoring all that useful information and first teach
yourself how to properly compile a parallel program (or let a local
colleague teach you) and *then* come back. all this random trial and error
is not going to lead anywhere and will frustrate you and people subscribed
to this list. this really isn't rocket science.

axel.

On Wed, Jun 11, 2014 at 3:18 AM, Muthu V <muthu.physicsmath at gmail.com>
wrote:

> Dear QE users
>
> I tried to install QE-5.0.3 using ifort and icc compliers. the following
> is message printed during compilation
>
> *slave2 at slave2:~/espresso-5.0.3$ ./configure F77=ifort F90=ifort
> MPIF90=ifort CC=icc BLAS_LIBS="/opt/intel/mkl/lib/intel64/"
> LAPACK_LIBS="/opt/intel/mkl/lib/intel64/
> /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/"
> FFT_LIB="/opt/intel/mkl/lib/intel64/" *
>
>
> checking build system type... x86_64-unknown-linux-gnu
> checking architecture... x86_64
> checking for ifort... ifort
> 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... no
> checking whether ifort accepts -g... yes
> checking for Fortran flag to compile .f90 files... none
> checking for ifort... ifort
> checking whether we are using the GNU Fortran compiler... no
> checking whether ifort accepts -g... yes
> checking version of ifort... ifort 14.0.3.174
> setting F90... ifort
> setting MPIF90... ifort
> checking whether we are using the GNU C compiler... yes
> checking whether icc accepts -g... yes
> checking for icc option to accept ISO C89... none needed
> setting CC... icc
> checking how to run the C preprocessor... icc -E
> checking for grep that handles long lines and -e... /bin/grep
> checking for egrep... /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... no
> checking whether ifort accepts -g... yes
> setting F77... ifort
> using F90... ifort
> setting FFLAGS... -O2 -assume byterecl -g -traceback -par-report0
> -vec-report0
> setting F90FLAGS... $(FFLAGS) -nomodule
> setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback
> setting FFLAGS_NOMAIN... -nofor_main
> setting CFLAGS... -O3
> setting CPP... cpp
> setting CPPFLAGS... -P -traditional
> setting LD... ifort
> setting LDFLAGS...
> 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 ifort... -v
> checking for Fortran 77 libraries of ifort...
> -L/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64
> -L/usr/lib/gcc/x86_64-linux-gnu/4.7/
> -L/usr/lib/gcc/x86_64-linux-gnu/4.7/../../../x86_64-linux-gnu/
> -L/usr/lib/gcc/x86_64-linux-gnu/4.7/../../../../lib/
> -L/lib/x86_64-linux-gnu/ -L/lib/../lib64 -L/lib/../lib/
> -L/usr/lib/x86_64-linux-gnu/ -L/usr/lib/../lib/
> -L/usr/lib/gcc/x86_64-linux-gnu/4.7/../../../ -L/lib64 -L/lib/ -L/usr/lib
> -lifport -lifcore -limf -lsvml -lm -lipgo -lirc -lpthread -lirc_s -ldl
> checking for dummy main to link with Fortran 77 libraries... none
> checking for Fortran 77 name-mangling scheme... lower case, underscore, no
> extra underscore
> setting BLAS_LIBS... /opt/intel/mkl/lib/intel64/
> setting LAPACK_LIBS... /opt/intel/mkl/lib/intel64/
> /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/
> checking for library containing dfftw_execute_dft... -lfftw3
> setting FFT_LIBS... -lfftw3
> setting MASS_LIBS...
> checking for library containing mpi_init... -lmpi
> setting MPI_LIBS... -lmpi
> checking for library containing mpi_init... (cached) -lmpi
>
>
>
> *checking for library containing pdgemr2d... nochecking for library
> containing pdgemr2d... nochecking for library containing pdgemr2d...
> nochecking for library containing pdgemr2d... no*
> setting DFLAGS... -D__INTEL -D__FFTW3 -D__MPI -D__PARA
> 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=/opt/intel/mkl/lib/intel64/
>   LAPACK_LIBS=/opt/intel/mkl/lib/intel64/
> /opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/
>   FFT_LIBS= -lfftw3
>   MPI_LIBS=-lmpi
> 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 detected successfully.\
> Configured for compilation of parallel executables.
>
> For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
> --------------------------------------------------------------------
> configure: success
>
> whether this configuration is correct?
>
> there are lot of "NOs" i understood first few. but whether *pdgemr2d *are
> needed for ifort
> *? since some NOs are *
>
>
>
> *checking for library containing pdgemr2d... nochecking for library
> containing pdgemr2d... nochecking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... no*.
>
> Second Question:
> finally i hit make all and it ended with error.
>
> *slave2 at slave2:~/espresso$ make all*
> test -d bin || mkdir bin
> cd install ; make  -f extlibs_makefile libiotk
> make[1]: Entering directory `/home/slave2/espresso/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/slave2/espresso/S3DE/iotk/src'
> ifort -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -I../include  -c
> iotk_error.f90
> iotk_error.f90(473): error #5102: Cannot open include file 'mpif.h'
>   include 'mpif.h'
> ----------^
> iotk_error.f90(499): error #6404: This name does not have a type, and must
> have an explicit type.   [MPI_COMM_WORLD]
>   call MPI_Abort(MPI_COMM_WORLD,1,ierrx)
> -----------------^
> compilation aborted for iotk_error.f90 (code 1)
> make[2]: *** [iotk_error.o] Error 1
> make[2]: Leaving directory `/home/slave2/espresso/S3DE/iotk/src'
> make[1]: *** [libiotk] Error 2
> make[1]: Leaving directory `/home/slave2/espresso/install'
> make: *** [libiotk] Error 2
> slave2 at slave2:~/espresso$
>
> How to resolve this problem
>
> thank you in advance
>
> ******************************** *
>
> *Muthu.V  Project Fellow Madurai Kamaraj University*
>
> * ********************************
>
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>

-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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