[QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors

[Fabrizio Ferrari]

I am pretty sure it is a problem of mismatch between QE and Libxc
compilers, but I should know the compilation details of Libxc. If you want
to recompile Libxc you should follow the instructions here:
https://www.tddft.org/programs/libxc/installation/
after loading the same compilers you have chosen for QE. Then recompile QE.

On Mon, Jul 19, 2021 at 8:13 PM tanghong992 at outlook.com <
tanghong992 at gmail.com> wrote:

> Dear Fabrizio,
>
>
>
> Do you think this is because libxc.5.1.5 was not compiled with intel
> compiler? I can check with our HPC team.
>
> Please give me the advice how I should compile libxc.5.1.5?
>
>
>
> Best,
>
> Hong
>
>
>
>
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *tanghong992 at outlook.com <tanghong992 at gmail.com>
> *Sent: *Monday, July 19, 2021 2:04 PM
> *To: *Fabrizio Ferrari <ferrariruffino.fz at gmail.com>
> *Subject: *RE: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5
> errors
>
>
>
> I don know how libxc.5.1.5 was compiled. It was done by our Temple HPC
> team. But I saw is was libxc/5.1.5-intel. It should be compiled with intel
> compiler.
>
>
>
> Best,
>
> Hong
>
>
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Fabrizio Ferrari <ferrariruffino.fz at gmail.com>
> *Sent: *Monday, July 19, 2021 2:01 PM
> *To: *tanghong992 at gmail.com
> *Subject: *Re: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5
> errors
>
>
>
> Sorry, I see now from make.inc that you used ifort+icc. Did you compile
> libxc the same way?
>
>
>
> On Mon, Jul 19, 2021 at 7:59 PM Fabrizio Ferrari <
> ferrariruffino.fz at gmail.com> wrote:
>
> Dear Hong,
>
> which compiler did you use to compile QE6.7? And which one for Libxc?
>
>
>
> On Mon, Jul 19, 2021 at 7:53 PM tanghong992 at outlook.com <
> tanghong992 at gmail.com> wrote:
>
> Dear Fabrizio,
>
>
>
> Thank you so much for helping me.
>
> Actually, before your this email, I tried to do qe.6.7.+libxc.5.1.5. I think I did what you said. I still got errors.  My doing is:
>
> 1.    I followed your advices for other people in the email lists
>
>   1-configure without any libxc flag;
>
>        2-go to the make.inc file in the main folder and add the various
> flags to
>
>              DFLAGS, IFLAGS and LD_LIBS by following the comments inside;
>
>         3-compile as usual.
>
>    I found there is “LIBXC_LIBS” in the make.inc file. I also tried to add
> libxc lib to this one, instead of “LD_LIBS”, however, they all gave the
> same errors.
>
>    Please see the attached “make.inc” file.
>
>
>
> 2. after “make all”, I go the following errores:
>
>    pwscf.o  libpw.a ../../Modules/libqemod.a .././KS_Solvers/libks_solvers.a ../../upflib/libupf.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/hongtang/QE67_libxc/qe-6.7//clib/clib.a /home/hongtang/QE67_libxc/qe-6.7//LIBBEEF/libbeef.a -L/gpfs/opt/libs/libxc-5.1.5-intel/lib -lxcf03 -lxc   -lscalapack  -L/home/hongtang/QE67_libxc/qe-6.7//FoX/lib  -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys   -lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxcf03.a(libxcf03.o): In function `xc_f03_lib_m_mp_xc_f03_functional_get_name_':
>
> libxcf03.f90:(.text+0xd3b): undefined reference to `libxc_free'
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(func_info.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(functionals.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(hybrids.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(version.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(func_reference.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
>
> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(lda.o):(.eh_frame+0x11): more undefined references to `__gxx_personality_v0' follow
>
> make[2]: *** [pw.x] Error 1
>
> make[2]: Leaving directory `/home/hongtang/QE67_libxc/qe-6.7/PW/src'
>
> make[1]: *** [pw] Error 1
>
> make[1]: Leaving directory `/home/hongtang/QE67_libxc/qe-6.7/PW'
>
> make: *** [pw] Error 1
>
>
>
>
>
>
>
> Please help.
>
>
>
> Best,
>
> Hong
>
>
>
>
>
>
>
>
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
>
>
>
>
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