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

Hong Tang tanghong992 at gmail.com
Tue Jul 20 23:12:49 CEST 2021


Dear Fabrizio,

I tried several things.

1. Installed qe6.2 + libxc.5.1.5 successfully,
(the libxc.5.1.5 (intel) was compiled by our HPC team, I still did not get
how they installed it. )
I used
module load gcc/4.8
module load  intel-compiler/2017.4.196
module load scalapack/2.0.2-intel
module load libxc/5.1.5-intel

this version runs pw.x for "scf", "nscf", "bands", ok with the new "mTASK"
functional.
however, bands.x can not recognize "mTASK", it reports error "
      Reading data from directory:
     ./silicon.save/

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_dft_from_name (1):
     NO SHORTNAME: unrecognized dft
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
"

2.  I installed libxc.5.1.5 (intel) myself. I can only install it correctly
(still get some warnings) by using the patch   464.diff  for   the file
configure.ac .  Then I installed qe6.7 as you suggested with ifort  and
icc. in this way, I  seems compiled qe6.7+libxc.5.1.5 in intel compiler
correctly,got those  .x  files in the bin.    However, when I use this
version,  pw.x for "scf" runs correctly (with the mTASK functional), but
failed for "nscf", errors are:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source

pw.x               000000000187559D  Unknown               Unknown  Unknown
libpthread-2.17.s  00002AAAB2A13630  Unknown               Unknown  Unknown
libiomp5.so        00002AAAB274D780  Unknown               Unknown  Unknown
libiomp5.so        00002AAAB275006C  Unknown               Unknown  Unknown
pw.x               00000000018B70F4  Unknown               Unknown  Unknown
pw.x               0000000000E783DB  Unknown               Unknown  Unknown
pw.x               0000000000E224FE  Unknown               Unknown  Unknown
pw.x               0000000000E94296  Unknown               Unknown  Unknown
pw.x               0000000000E81C28  Unknown               Unknown  Unknown
pw.x               0000000000E243B0  Unknown               Unknown  Unknown
pw.x               0000000000E23D31  Unknown               Unknown  Unknown
pw.x               000000000096E723  qexsd_module_mp_q         288
 qexsd.f90
pw.x               00000000005936F5  read_conf_from_fi          48
 read_conf_from_file.f90
pw.x               00000000004D250C  iosys_                   1495
 input.f90
pw.x               00000000005BC5D3  run_pwscf_                 93
 run_pwscf.f90
pw.x               0000000000409520  MAIN__                    106
 pwscf.f90
pw.x               000000000040935E  Unknown               Unknown  Unknown
libc-2.17.so       00002AAAB2C42555  __libc_start_main     Unknown  Unknown
pw.x               0000000000409269  Unknown               Unknown  Unknown



Please help me with the 2 issues.


Best,

Hong






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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