Dear QE masters, 1 . I tried 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 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 |
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