[QE-users] compilation errors @ QE 6.8 version

[Takahiro Chiba]

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)
>>
>>
>>
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