[QE-users] pw.x Error for QE6.4

[venky ch]

Dear Prof. Paolo & QE users

I have compiled the impi compilars using ifort and re-run the installation
again for QE6.4. The "mpif90 -show" command also shows ifort

The error repeats again. I am attaching the make.inc also for your
reference. Please help me

thanks
venkatesh

==============

make[2]: Entering directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.4/PW/src'
if test -n "" ; then \
        ( cd ../.. ; make  || exit 1 ) ; fi
mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__FFTW3 -D__MPI
-D__SCALAPACK -D__LIBXC   -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/include
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/finclude
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/S3DE/iotk/include/
 -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-6.4/iotk/src
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FFTXlib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/LAXlib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/UtilXlib
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/finclude -I../../dft-d3/ -c
pwscf.f90
mpif90 -g -lpthread  -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
 -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-6.4/FoX/lib  -lFoX_dom
-lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys  -lfftw3
-L/home/proj/21/isuch/soft/fftw/lib
-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
../../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_'
.
.
.
.
.
.
.
make[2]: *** [pw.x] Error 1
make[2]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.4/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.4/PW'
make: *** [pw] Error 1



[isuch at delta-cluster q-e-qe-6.4]$ 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 Sat, Jul 31, 2021 at 9:28 AM venky ch <chvenkateshphy at gmail.com> wrote:

> Dear QE users,
>
> I forgot to send you the make.inc file related to this error. kindly find
> the attached one.
>
> The configuration was done using this command as given below.
>
> "./configure  FC=ifort F77=ifort MPICC=mpiicc MPIF90=mpiifort CC=icc
> --with-scalapack=intelmpi"
>
> thanks
> venkatesh
>
> On Sat, Jul 31, 2021 at 1:10 AM venky ch <chvenkateshphy at gmail.com> wrote:
>
>>
>> Hi everyone, I tried to install QE 6.4 and got an error message while
>> running pw.x with mpiifort as given below. Kindly help me to resolve the
>> issue.
>>
>> thanks
>> venkatesh
>>
>>
>> ===========
>> mpiifort -static-intel -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_sequential -lmkl_core -L/opt/intel/impi/4.1.0.024/intel64/lib
>> -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc
>> ../../Modules/libqemod.a(functionals.o): In function `slater':
>>
>>
>> ../../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':
>>
>>
>> ============
>>
>>
>>
>>
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