<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Hi Lorenzo,
<div class=""><br class="">
</div>
<div class="">Thank you! Yes, the system satisfies all prerequisites: m4 is present and git version is 2.18.</div>
<div class="">Best,</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">Michele</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div>--<br class="">
Michele Re Fiorentin, PhD<br class="">
<br class="">
Department of Applied Science and Technology (DISAT) <br class="">
Politecnico di Torino <br class="">
corso Duca degli Abruzzi 24, 10129 Torino (Italy)</div>
<div>tel: +39 0110904333</div>
</div>
</div>
</div>
</div>
</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 21 Apr 2023, at 12:51, Lorenzo Bastonero <<a href="mailto:lbastone@uni-bremen.de" class="">lbastone@uni-bremen.de</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Dear Michele,
<div class=""><br class="">
</div>
<div class="">If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or later (see <a href="https://gitlab.com/QEF/q-e/-/wikis/Support/Prerequisites" class="">here</a>). Could you check if this applies to you?</div>
<div class="">I had a similar error when compiling with an older version of git. Plus, also make sure you have the m4 package installed.</div>
<div class=""><br class="">
</div>
<div class="">Let me know if that helps,</div>
<div class="">Lorenzo</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div class="">
<div class="">********************************</div>
<div class="">Lorenzo Bastonero</div>
<div class=""><br class="">
</div>
<div class="">PhD Student</div>
<div class="">U Bremen Excellence Chair,<br class="">
Bremen Center for Computational Materials Science,<br class="">
and MAPEX Center for Materials and Processes</div>
<div class=""><br class="">
</div>
<div class="">University of Bremen</div>
<div class="">Faculty of Production Engineering</div>
<div class="">TAB-Building, Room 3.32</div>
<div class="">Am Fallturm 1</div>
<div class="">28359 Bremen, DE</div>
<br class="Apple-interchange-newline">
<a href="http://www.hmi.uni-bremen.de/" class="">http://www.hmi.uni-bremen.de/</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">Il giorno 21 apr 2023, alle ore 12:28, Michele Re Fiorentin <<a href="mailto:michele.refiorentin@polito.it" class="">michele.refiorentin@polito.it</a>> ha scritto:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">Dear QE developers and users,<br class="">
<br class="">
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:<br class="">
<br class="">
LIBXC: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort --prefix=/m100/home/userexternal/mrefiore/libxc<br class="">
<br class="">
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<br class="">
<br class="">
Libxc compiles very well without problems.<br class="">
QE configure runs smoothly, the library is found and the linker does not complain.
<br class="">
However, when compiling pw I get the following error<br class="">
<br class="">
make[1]: Entering directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'<br class="">
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<br class="">
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared (dft_setting_routines.f90)<br class="">
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared (dft_setting_routines.f90)<br class="">
0 inform, 0 warnings, 2 severes, 0 fatal for matching_shortids<br class="">
NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared (dft_setting_routines.f90)<br class="">
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared (dft_setting_routines.f90)<br class="">
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared (dft_setting_routines.f90)<br class="">
0 inform, 0 warnings, 3 severes, 0 fatal for xclib_set_auxiliary_flags<br class="">
make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2<br class="">
make[1]: Leaving directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'<br class="">
make: *** [Makefile:206: librxc] Error 1<br class="">
<br class="">
<br class="">
Clearly the compilation fails. I can’t figure out how to solve the issues with those symbols “not declared”. Is it a compiler incompatibility?
<br class="">
Any help would be much appreciated!<br class="">
<br class="">
<br class="">
Michele<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
--<br class="">
Michele Re Fiorentin, PhD<br class="">
<br class="">
Department of Applied Science and Technology (DISAT) <br class="">
Politecnico di Torino <br class="">
corso Duca degli Abruzzi 24, 10129 Torino (Italy)<br class="">
tel: +39 0110904333<br class="">
<br class="">
_______________________________________________<br class="">
The Quantum ESPRESSO community stands by the Ukrainian<br class="">
people and expresses its concerns about the devastating<br class="">
effects that the Russian military offensive has on their<br class="">
country and on the free and peaceful scientific, cultural,<br class="">
and economic cooperation amongst peoples<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" class="">www.max-centre.eu</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</div>
</blockquote>
</div>
<br class="">
</div>
</div>
_______________________________________________<br class="">
The Quantum ESPRESSO community stands by the Ukrainian<br class="">
people and expresses its concerns about the devastating<br class="">
effects that the Russian military offensive has on their<br class="">
country and on the free and peaceful scientific, cultural,<br class="">
and economic cooperation amongst peoples<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
</div>
</body>
</html>