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

[Fabrizio Ferrari Ruffino]

Hi Michele,
which version of Libxc did you use?
I suspect you are using the develop one, for which compatibility with QE cannot be ensured, for obvious reasons.
I recommend you tu use the latest release, e.g. 6.1.0
Best,
Fabrizio

CNR-IOM
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Michele Re Fiorentin <michele.refiorentin at polito.it>
Sent: Friday, April 21, 2023 1:04 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] QE-GPU and libxc compile error

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

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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
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