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--></style></head><body lang=EN-US style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear QE masters,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>1 . I tried <br>make run-tests in the test-suite directory.</p><p class=MsoNormal>It has the following errors.</p><p class=MsoNormal>“ All done. ERROR: only 199 out of 221 tests passed.<o:p></o:p></p><p class=MsoNormal>Failed tests in:<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_berry/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_electric/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_lsda/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_metaGGA/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_metal/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_noncolin/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_scf/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_spinorbit/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_uspp/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_relax_relax/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_scf_dos/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_vc-relax_dos/<o:p></o:p></p><p class=MsoNormal> /home/hongtang/QE68_Libxc_intel/qe-6.8/test-suite/pw_workflow_vc-relax_scf/<o:p></o:p></p><p class=MsoNormal>make: *** [run-tests-pw-serial] Error 1 “<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I checked some the failed folders. The errors occurred when qe runs “nscf’ or “bands” and returns almost the same errors as below<br>“[hongtang@login2 pw_scf]$ cat test.err.200821.inp=scf-disk_io-1.in<o:p></o:p></p><p class=MsoNormal>forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></p><p class=MsoNormal>Image PC Routine Line Source <o:p></o:p></p><p class=MsoNormal>pw.x 0000000001A701C4 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>libpthread-2.17.s 00002AAAAFAF7630 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>libiomp5.so 00002AAAAF83A8E0 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>libiomp5.so 00002AAAAF83D1CC Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 0000000001AB753B Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 0000000001075181 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 000000000102353A Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 0000000001090AAD Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 000000000107E747 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 0000000001025976 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 00000000009C6A35 qexsd_module_mp_q 295 qexsd.f90<o:p></o:p></p><p class=MsoNormal>pw.x 000000000055A0E4 read_conf_from_fi 48 read_conf_from_file.f90<o:p></o:p></p><p class=MsoNormal>pw.x 000000000049D6E8 iosys_ 1480 input.f90<o:p></o:p></p><p class=MsoNormal>pw.x 0000000000582643 run_pwscf_ 101 run_pwscf.f90<o:p></o:p></p><p class=MsoNormal>pw.x 0000000000409CF1 MAIN__ 85 pwscf.f90<o:p></o:p></p><p class=MsoNormal>pw.x 0000000000409B5E Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>libc-2.17.so 00002AAAAFD26555 __libc_start_main Unknown Unknown<o:p></o:p></p><p class=MsoNormal>pw.x 0000000000409A69 Unknown Unknown Unknown”<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>2. when I installed the qe6.8, I did the following:</p><p class=MsoNormal>module load mpi/openmp </p><p class=MsoNormal>module load intel-compiler/2018.3.222</p><p class=MsoNormal>module load scalapack/2.0.2-intel</p><p class=MsoNormal>(above are the same for installing libxc.5.1.5)</p><p class=MsoNormal>./configure --enable-openmp --enable-parallel --with-cuda=no </p><p class=MsoNormal> vi make.inc </p><p class=MsoNormal>DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC</p><p class=MsoNormal>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</p><p class=MsoNormal>LD_LIBS =-L/home/hongtang/LIBXC/libxc-5.1.5/installed_dir/lib -lxcf03 -lxc</p><p class=MsoNormal>( QE6.7 go to Modules/funct.f90 and at line 911 replace 600 with 900 ) </p><p class=MsoNormal>make all</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>As I have said, the installed Qe6.8 is ok for “scf” , “relax” calculations, but failed for “nscf” and “bands” calclations.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Please help .<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Hong <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>