[QE-users] QE-GPU and libxc compile error

[Michele Re Fiorentin]

Hi Lorenzo,

Thank you! Yes, the system satisfies all prerequisites: m4 is present and git version is 2.18.
Best,


Michele


--
Michele Re Fiorentin, PhD

Department of Applied Science and Technology (DISAT)
Politecnico di Torino
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

On 21 Apr 2023, at 12:51, Lorenzo Bastonero <lbastone at uni-bremen.de<mailto:lbastone at uni-bremen.de>> wrote:

Dear Michele,

If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or later (see here<https://gitlab.com/QEF/q-e/-/wikis/Support/Prerequisites>). Could you check if this applies to you?
I had a similar error when compiling with an older version of git. Plus, also make sure you have the m4 package installed.

Let me know if that helps,
Lorenzo

********************************
Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 21 apr 2023, alle ore 12:28, Michele Re Fiorentin <michele.refiorentin at polito.it<mailto:michele.refiorentin at polito.it>> ha scritto:

Dear QE developers and users,

I’m trying to install QE on a GPU-accelerated system (M100) while linking it to libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with the same compilers and libraries:

LIBXC:  ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort --prefix=/m100/home/userexternal/mrefiore/libxc

QE: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort --enable-openmp --with-cuda=/cineca/prod/opt/compilers/cuda/11.0/none --with-cuda-runtime=11.0 --with-cuda-cc=70 --with-scalapack=no --enable-cuda-env-check=no --with-libxc=yes --with-libxc-prefix=/m100/home/userexternal/mrefiore/libxc --with-libxc-include=/m100/home/userexternal/mrefiore/libxc/include

Libxc compiles very well without problems.
QE configure runs smoothly, the library is found and the linker does not complain.
However, when compiling pw I get the following error

make[1]: Entering directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
mpipgifort -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA -D__FFTW3 -D__LIBXC -D__MPI  -Mcuda=cc70,cuda11.0 -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/include -acc -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src -I. -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//include -I/cineca/prod/opt/libraries/fftw/3.3.8/gnu--8.4.0/include -I/m100/home/userexternal/mrefiore/libxc/include -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//upflib -c dft_setting_routines.f90
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared (dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared (dft_setting_routines.f90)
 0 inform,   0 warnings,   2 severes, 0 fatal for matching_shortids
NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared (dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared (dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared (dft_setting_routines.f90)
 0 inform,   0 warnings,   3 severes, 0 fatal for xclib_set_auxiliary_flags
make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2
make[1]: Leaving directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
make: *** [Makefile:206: librxc] Error 1


Clearly the compilation fails. I can’t figure out how to solve the issues with those symbols “not declared”. Is it a compiler incompatibility?
Any help would be much appreciated!


Michele




--
Michele Re Fiorentin, PhD

Department of Applied Science and Technology (DISAT)
Politecnico di Torino
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230421/7dc473ed/attachment.html>