[QE-users] compilation errors @ QE 6.8 version
venky ch
chvenkateshphy at gmail.com
Mon Aug 2 08:34:22 CEST 2021
Dear Prof. takahiro,
Even though I followed your suggestions, the same erros are coming. I
have attached the make.inc file, made as per your suggestions.
thanks
venkatesh
===========
mpif90 -openmp -o pw.x \
pwscf.o libpw.a ../../Modules/libqemod.a
../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a
../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/clib/clib.a
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/iotk/src/libiotk.a
-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
-L/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/lib -lFoX_dom -lFoX_sax
-lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys
-L/home/proj/21/isuch/soft/fftw/lib -lfftw3 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core
-L/home/proj/21/isuch/soft/libxc_install/lib/ -lxc -lxcf90
../../Modules/libqemod.a(functionals.o): In function `slater':
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31:
undefined reference to `xc_f90_func_init_'
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32:
undefined reference to `xc_f90_lda_exc_vxc_'
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33:
undefined reference to `xc_f90_func_end_'
../../Modules/libqemod.a(functionals.o): In function `pz':
===========
On Mon, Aug 2, 2021 at 9:38 AM Takahiro Chiba <
takahiro_chiba at eis.hokudai.ac.jp> wrote:
> Dear venkatesh,
>
> There are so many weird things in your make.inc.
> 1. In DFLAGS line, both D__FFTW and D__DFTI are found. Usually, either
> of the two is found.
> 2. In IFLAGS line, ancient mkl and mpi are included. Why you manually
> add such things?
> 3. CUDA_F90FLAGS is set. In your case, it is expected to be empty.
> 4. -I is found in FFLAGS line.
> 5. Intel MKL is not used in BLAS and LAPACK line.
> etc... In short, your manual modification to make.inc is likely the
> cause of your issue.
>
> Just remove the directory, logout, re-login, untar again, cd to the
> directory, and then
> source
> /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/bin/mpivars.sh
> source
> /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/bin/compilervars.sh
> intel64
> ./configure --enable-openmp --with-scalapack=intel
> will generate an appropriate make.inc for you. This procedure will
> yield something similar to "expected_make.inc". Two "source" lines
> will apply appropriate environment variables to use intel MPI and
> intel compilers 2018.0. If you think this is similar to
> "expected_make.inc", you don't have to modify make.inc. Just "make all
> -j" will generate executables.
>
> I don't know much about libxc, but adding
> "--with-libxc-prefix=/home/proj/21/isuch/soft/libxc_install
> --with-libxc-include=/home/proj/21/isuch/soft/libxc_install/include"
> is good, I think.
>
> ---Sender---
> Takahiro Chiba
> 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ.
> Expected graduation date: Mar. 2023
> takahiro_chiba at eis.hokudai.ac.jp
> -----
>
> 2021年8月2日(月) 11:23 venky ch <chvenkateshphy at gmail.com>:
>
> >
> >
> > 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)
> >>
> >>
> >>
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> _______________________________________________
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