[QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

[Paolo Giannozzi]

It's something related either to your build or to the way you run the code:
the error is in line 295 of Modules/qexsd.f90, that is, where the xml file
is read.

Paolo

On Sat, Aug 21, 2021 at 1:22 AM tanghong992 at outlook.com <
tanghong992 at gmail.com> wrote:

> Dear QE masters,
>
>
>
> 1 .   I tried
> make run-tests         in the test-suite directory.
>
> It has the following errors.
>
> “ All done. ERROR: only 199 out of 221 tests passed.
>
> Failed tests in:
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_berry/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_electric/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_lsda/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_metaGGA/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_metal/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_noncolin/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_scf/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_spinorbit/
>
>         /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_uspp/
>
>
> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_relax_relax/
>
>
> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_scf_dos/
>
>
> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_vc-relax_dos/
>
>
> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_vc-relax_scf/
>
> make: *** [run-tests-pw-serial] Error 1 “
>
>
>
> I checked some the failed folders. The errors occurred when qe runs “nscf’
> or “bands” and returns almost the same errors as below
> “[hongtang at login2 pw_scf]$ cat  test.err.200821.inp=scf-disk_io-1.in
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image              PC                Routine            Line
> Source
>
> pw.x               0000000001A701C4  Unknown               Unknown  Unknown
>
> libpthread-2.17.s  00002AAAAFAF7630  Unknown               Unknown  Unknown
>
> libiomp5.so        00002AAAAF83A8E0  Unknown               Unknown  Unknown
>
> libiomp5.so        00002AAAAF83D1CC  Unknown               Unknown  Unknown
>
> pw.x               0000000001AB753B  Unknown               Unknown  Unknown
>
> pw.x               0000000001075181  Unknown               Unknown  Unknown
>
> pw.x               000000000102353A  Unknown               Unknown  Unknown
>
> pw.x               0000000001090AAD  Unknown               Unknown  Unknown
>
> pw.x               000000000107E747  Unknown               Unknown  Unknown
>
> pw.x               0000000001025976  Unknown               Unknown  Unknown
>
> pw.x               00000000009C6A35  qexsd_module_mp_q         295
> qexsd.f90
>
> pw.x               000000000055A0E4  read_conf_from_fi          48
> read_conf_from_file.f90
>
> pw.x               000000000049D6E8  iosys_                   1480
> input.f90
>
> pw.x               0000000000582643  run_pwscf_                101
> run_pwscf.f90
>
> pw.x               0000000000409CF1  MAIN__                     85
> pwscf.f90
>
> pw.x               0000000000409B5E  Unknown               Unknown  Unknown
>
> libc-2.17.so       00002AAAAFD26555  __libc_start_main     Unknown
> Unknown
>
> pw.x               0000000000409A69  Unknown               Unknown
> Unknown”
>
>
>
>
>
> 2.       when I installed the qe6.8, I did the following:
>
> module load mpi/openmp
>
> module load intel-compiler/2018.3.222
>
> module load scalapack/2.0.2-intel
>
> (above are the same for installing libxc.5.1.5)
>
> ./configure --enable-openmp --enable-parallel   --with-cuda=no
>
>  vi  make.inc
>
> DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC
>
> IFLAGS         = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
> -I/gpfs/opt/tools/intel/parallel_studio_xe_2018_update3/compilers_and_libraries_2018.3.222/linux/mkl/include
> -I/home/hongtang/LIBXC/libxc-5.1.5/installed_dir/include
>
> LD_LIBS        =-L/home/hongtang/LIBXC/libxc-5.1.5/installed_dir/lib
> -lxcf03 -lxc
>
> ( QE6.7 go to Modules/funct.f90 and at line 911 replace 600 with 900 )
>
> make  all
>
>
>
> As I have said, the installed Qe6.8 is ok for “scf” , “relax”
> calculations, but failed for “nscf” and “bands” calclations.
>
>
>
>
>
> Please help .
>
>
>
> Hong
>
>
>


-- 
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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