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 [email protected] < [email protected]> 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@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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