[QE-developers] [SPAM] QE v7.1 + LIBXC

[Lucas Cruz]

Hi,

My name is Lucas Cruz and I am trying to compile the QE version 7.1 with LIBXC version 5.2.3. But it leads to a banch of erros.

The thing is that with the same configurations I can compile QE, version 7.0, with LIBXC, version 5.2.3. The command that I run to do this is:

$ ./configure --with-libxc --with-libxc-prefix=/opt/ohpc/pub/apps/libxc/libxc-5.2.3 --with-scalapack SCALAPACK_LIBS="-L/opt/ohpc/pub/libs/gnu8/openmpi3/scalapack/2.0.2/lib -lscalapack" IFLAGS="-I. -I/opt/ohpc/pub/apps/quantum-espresso/qe-7.0-libxc/include -I/opt/ohpc/pub/apps/libxc/libxc-5.2.3/include" --prefix=/opt/ohpc/pub/apps/quantum-espresso/qe-7.0-libxc LIBXC_LIBS="-L/opt/ohpc/pub/apps/libxc/libxc-5.2.3/lib -lxcf03 -lxc"

$ make all

It works with QE v7.0 + LIBXC and QE v6.8 + LIBXC. But when I try to use the same logic with the version 7.1 it crashs.

The programs loaded are fftw/3.3.8, scalapack/2.02, openblas/0.3.7, openmpi3/3.1.4 and the compilation is with gnu8/8.3.0.

So I would like to know if there is some step that I am missing when I tried to install the version 7.1 + LIBXC.

Could you help me, please?


Kind regards,

--

Lucas Cruz

Support HPC Team


VersatusHPC
Rua Estela 515, Bloco B - CJ 21 - Vila Mariana - SP/Brasil
tel: +55 11 3436-0664

cel: +55 21 99223-2721
lucas.cruz at versatushpc.com.br

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