[QE-users] compilation errors @ QE 6.8 version
venky ch
chvenkateshphy at gmail.com
Mon Aug 2 04:22:32 CEST 2021
Dear QE users,
The update of the mpi compiler has solved the previous problem. But again
there is an error while going on further compilation as shown below. The
same type error came when I tried to compile the QE6.4 also . Kindly help
me. I am attaching the "make.inc" for your reference.
thanks in advance
venkatesh
==========
make[2]: Entering directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/PW/src'
if test -n "" ; then \
( cd ../.. ; make || exit 1 ) ; fi
mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp
-D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude
-I/home/proj/21/isuch/soft/libxc_install/include
-I/home/proj/21/isuch/soft/fftw/include
-I/opt/intel/composer_xe_2013.1.117/mkl/include
-I/opt/intel/composer_xe_2013.1.117/mkl/include/intel64/lp64
-I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
-I/usr/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//upflib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//XClib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//Modules
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FFTXlib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//LAXlib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//UtilXlib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//MBD
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude -I../../dft-d3/ -c
pwscf.f90
mpif90 -g -I/home/proj/21/isuch/soft/libxc_install/include -o pw.x \
pwscf.o libpw.a ../../Modules/libqemod.a
../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a ../../XClib/xc_lib.a
../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a
../../dft-d3/libdftd3qe.a
/home/proj/21/isuch/soft/QE/q-e-qe-6.8//clib/clib.a
/home/proj/21/isuch/soft/QE/q-e-qe-6.8//MBD/libmbd.a
-L/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src -ldevXlib
-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_scalapack_lp64
-lmkl_blacs_intelmpi_lp64
-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_lapack95_lp64
-lpthread -L/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/lib -lFoX_dom
-lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys
-L/home/proj/21/isuch/soft/fftw/lib -lfftw3
-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64
-lmkl_sequential -lmkl_core
-L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib
-lmpi -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc
../../XClib/xc_lib.a(dft_mod.o): In function `xclib_set_dft_from_name':
/home/proj/21/isuch/soft/QE/q-e-qe-6.8/XClib/dft_mod.f90:326: undefined
reference to `xc_f03_lib_m_mp_xc_f03_func_init_'
/home/proj/21/isuch/soft/QE/q-e-qe-6.8/XClib/dft_mod.f90:327: undefined
reference to `xc_f03_lib_m_mp_xc_f03_func_get_info_'
/home/proj/21/isuch/soft/QE/q-e-qe-6.8/XClib/dft_mod.f90:328: undefined
reference to `xc_f03_lib_m_mp_xc_f03_func_info_get_n_ext_params_'
[isuch at delta-cluster q-e-qe-6.8]$ mpif90 -show
ifort
-I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include/gfortran/5.1.0
-I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
-L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib/release_mt
-L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib
-Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker
/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib/release_mt
-Xlinker -rpath -Xlinker
/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib
-Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib/release_mt
-Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib -lmpifort
-lmpi -lmpigi -ldl -lrt -lpthread
On Fri, Jul 30, 2021 at 4:56 PM venky ch <chvenkateshphy at gmail.com> wrote:
> Dear QE users,
>
> Recently, I tried to install the QE 6.8 version. While doing "make pw", I
> have noticed an error as given below. I have given a search on the internet
> and found that it is related to the old version of gfortran used here. But
> this line is compiled using mpif90. Can someone help me to resolve this
> issue.
>
> thanks
> venkatesh
>
> =================
>
> make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FFTXlib'
> ( cd upflib ; make TLDEPS= all || exit 1 )
>
> .
> .
> .
> .
> .
> mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp
> -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW
> -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src
> -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include
> -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude
> -I/opt/intel/composer_xe_2013.1.117/mkl/include
> -I/home/proj/21/isuch/soft/libxc_install/include -I/opt/intel/impi/
> 4.1.0.024/intel64/include -I../UtilXlib -I../external/devxlib/src -c
> xmltools.f90
> xmltools.f90:51.16:
>
> CHARACTER(LEN=:), ALLOCATABLE :: attrlist
> 1
> Error: Syntax error in CHARACTER declaration at (1)
> xmltools.f90:181.31:
>
> j1 = index ( attrlist(j0:), '=' )
> 1
> Error: Syntax error in argument list at (1)
> xmltools.f90:182.29:
> .
> .
> .
> .
> .
> .
> .
> Error: Assumed-shape array 'zmat' at (1) cannot be an argument to the
> procedure 'c_loc' because it is not C interoperable
> Fatal Error: Error count reached limit of 25.
> make[1]: *** [xmltools.o] Error 1
> make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib'
> make: *** [libupf] Error 1
>
> =============
>
> In version of gfortran is given as
>
> [isuch at delta-cluster upflib]$ gfortran -v
> Using built-in specs.
> Target: x86_64-redhat-linux
> Configured with: ../configure --prefix=/usr --mandir=/usr/share/man
> --infodir=/usr/share/info --with-bugurl=
> http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared
> --enable-threads=posix --enable-checking=release --with-system-zlib
> --enable-__cxa_atexit --disable-libunwind-exceptions
> --enable-gnu-unique-object
> --enable-languages=c,c++,objc,obj-c++,java,fortran,ada
> --enable-java-awt=gtk --disable-dssi
> --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre
> --enable-libgcj-multifile --enable-java-maintainer-mode
> --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib
> --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686
> --build=x86_64-redhat-linux
> Thread model: posix
> gcc version 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC)
>
>
>
>
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