On Tue, Jul 20, 2021 at 11:13 PM Hong Tang <tanghong...@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 tanghong...@outlook.com < > tanghong...@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...@gmail.com> >> *Sent: *Monday, July 19, 2021 2:18 PM >> *To: *tanghong...@outlook.com <tanghong...@gmail.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: >> >> 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 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 <https://go.microsoft.com/fwlink/?LinkId=550986> for >> Windows 10 >> >> >> >> *From: *tanghong...@outlook.com <tanghong...@gmail.com> >> *Sent: *Monday, July 19, 2021 2:04 PM >> *To: *Fabrizio Ferrari <ferrariruffino...@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...@gmail.com> >> *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 <https://go.microsoft.com/fwlink/?LinkId=550986> for >> Windows 10 >> >> >> >> >> >> >> >> >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. 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