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

Mon, 19 Jul 2021 11:22:17 -0700 

Dear Fabrizio,

 

Thank you very much, I will try and let you know.

 

Best,

Hong

 

 

Sent from Mail for Windows 10

 

From: Fabrizio Ferrari
Sent: Monday, July 19, 2021 2:18 PM
To: tanghong...@outlook.com
Cc: users@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:

after loading the same compilers you have chosen for QE. Then recompile QE.

 

On Mon, Jul 19, 2021 at 8:13 PM tanghong...@outlook.com <tanghong...@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 for Windows 10

 

From: tanghong...@outlook.com
Sent: Monday, July 19, 2021 2:04 PM
To: Fabrizio Ferrari
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 for Windows 10

 

From: Fabrizio Ferrari
Sent: Monday, July 19, 2021 2:01 PM
To: tanghong...@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...@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 tanghong...@outlook.com <tanghong...@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 for Windows 10

 

 

 

 

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