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

[Muthu V]

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...
nochecking 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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