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

[Paolo Giannozzi]

On Tue, Jul 20, 2021 at 11:13 PM Hong Tang <tanghong992 at gmail.com> wrote:

>
> 1. Installed qe6.2 + libxc.5.1.5 successfully,
>

why are you doing that? qe6.2 is three years old

However, when I use this version,  pw.x for "scf" runs correctly (with the
> mTASK functional), but failed for "nscf", errors are:
>

provide the input data needed to reproduce the error (if it is reproducible)




> On Mon, Jul 19, 2021 at 2:21 PM tanghong992 at outlook.com <
> tanghong992 at gmail.com> wrote:
>
>> Dear Fabrizio,
>>
>>
>>
>> Thank you very much, I will try and let you know.
>>
>>
>>
>> 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 2:18 PM
>> *To: *tanghong992 at outlook.com <tanghong992 at gmail.com>
>> *Cc: *users at lists.quantum-espresso.org
>> *Subject: *Re: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5
>> errors
>>
>>
>>
>> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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