<div dir="ltr"><div>Dear CP2K Users:</div><div> </div><div>I am trying to make CP2K convergence test by using DIAGONALIZATION METHOD. but I got this error massage, SCF iteration can not continue, anyone can help me how to solve this problem. </div><div> </div><div>Thanks a lot.</div><div> </div><div>Dr.Gan</div><div> </div><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div><div>Backtrace for this error: #0 0x7f453f2c533a in ??? #1 0x7f453f2c4563 in ??? #2 0x7f453e5844af in ??? #3 0x7f454194b90b in MPIR_Waitall_impl at ../../src/mpi/request/waitall.c:72 #4 0x7f4541045038 in MPIR_Tree_waitall at ../../src/mpi/coll/intel/include/mpir_coll_tree_utils.h:107 #5 0x7f4541045038 in MPIR_Bcast_intra_tree_generic at ../../src/mpi/coll/intel/bcast_intra_tree.c:108 #6 0x7f4541044a5d in MPIR_Bcast_intra_tree at ../../src/mpi/coll/intel/bcast_intra_tree.c:214 #7 0x7f454107c051 in MPIDI_NM_mpi_bcast at ../../src/mpid/ch4/netmod/include/../ofi/intel/ofi_coll.h:127 #8 0x7f454107c051 in MPIDI_Bcast_intra_composition_gamma at ../../src/mpid/ch4/src/intel/ch4_coll_impl.h:389 #9 0x7f454107c051 in MPID_Bcast at ../../src/mpid/ch4/src/intel/ch4_coll.h:104 #10 0x7f454107c051 in MPIR_Bcast at ../../src/mpi/coll/bcast/bcast.c:328 #11 0x7f454107a105 in PMPI_Bcast at ../../src/mpi/coll/bcast/bcast.c:432 #12 0x28dec69 in Cdgebs2d at /home/dell/Softrun/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/BLACS/SRC/dgebs2d_.c:117 #13 0x28eddd1 in PB_CInV at /home/dell/Softrun/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/PBLAS/SRC/PTOOLS/PB_CInV.c:334 #14 0x29258c5 in pdgemv_ at /home/dell/Softrun/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/PBLAS/SRC/pdgemv_.c:403 #15 0x28c7314 in pdlatrd_ at /home/dell/Softrun/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/SRC/pdlatrd.f:289 #16 0x285d23c in pdsytrd_ at /home/dell/Softrun/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/SRC/pdsytrd.f:348 #17 0x28542a0 in pdsyevd_ at /home/dell/Softrun/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/SRC/pdsyevd.f:318 #18 0x20dca8f in cp_fm_syevd_base at /home/dell/Softrun/cp2k-6.1/src/fm/cp_fm_diag.F:381 #19 0x20dca8f in __cp_fm_diag_MOD_cp_fm_syevd at /home/dell/Softrun/cp2k-6.1/src/fm/cp_fm_diag.F:247 #20 0x20dd80b in __cp_fm_diag_MOD_choose_eigv_solver at /home/dell/Softrun/cp2k-6.1/src/fm/cp_fm_diag.F:189 #21 0xb4c134 in __qs_scf_methods_MOD_eigensolver at /home/dell/Softrun/cp2k-6.1/src/qs_scf_methods.F:205 #22 0x1053d34 in __qs_scf_diagonalization_MOD_general_eigenproblem at /home/dell/Softrun/cp2k-6.1/src/qs_scf_diagonalization.F:246 #23 0x1054535 in __qs_scf_diagonalization_MOD_do_general_diag at /home/dell/Softrun/cp2k-6.1/src/qs_scf_diagonalization.F:301 #24 0x16ee21a in __qs_scf_loop_utils_MOD_qs_scf_new_mos at /home/dell/Softrun/cp2k-6.1/src/qs_scf_loop_utils.F:182 #25 0x138700a in __qs_scf_MOD_scf_env_do_scf at /home/dell/Softrun/cp2k-6.1/src/qs_scf.F:451 #26 0x139252c in __qs_scf_MOD_scf at /home/dell/Softrun/cp2k-6.1/src/qs_scf.F:232 #27 0xbb4732 in __qs_energy_MOD_qs_energies at /home/dell/Softrun/cp2k-6.1/src/qs_energy.F:86 #28 0xc101e3 in qs_forces at /home/dell/Softrun/cp2k-6.1/src/qs_force.F:212 #29 0xc13557 in __qs_force_MOD_qs_calc_energy_force at /home/dell/Softrun/cp2k-6.1/src/qs_force.F:113 #30 0x7d42d9 in __force_env_methods_MOD_force_env_calc_energy_force at /home/dell/Softrun/cp2k-6.1/src/force_env_methods.F:242 #31 0x637841 in cp_eval_at_ at /home/dell/Softrun/cp2k-6.1/src/motion/gopt_f77_methods.F:137 #32 0x68a00a in cp_opt_gopt_step at /home/dell/Softrun/cp2k-6.1/src/motion/cp_lbfgs_optimizer_gopt.F:613 #33 0x68b79a in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at /home/dell/Softrun/cp2k-6.1/src/motion/cp_lbfgs_optimizer_gopt.F:795 #34 0x6458ff in __cp_lbfgs_geo_MOD_geoopt_lbfgs at /home/dell/Softrun/cp2k-6.1/src/motion/cp_lbfgs_geo.F:116 #35 0x5b2d4a in cp_geo_opt_low at /home/dell/Softrun/cp2k-6.1/src/motion/geo_opt.F:182 #36 0x5b2d4a in __geo_opt_MOD_cp_geo_opt at /home/dell/Softrun/cp2k-6.1/src/motion/geo_opt.F:91 #37 0x4ba97a in cp2k_run at /home/dell/Softrun/cp2k-6.1/src/start/cp2k_runs.F:333 #38 0x4bd33b in __cp2k_runs_MOD_run_input at /home/dell/Softrun/cp2k-6.1/src/start/cp2k_runs.F:1103 #39 0x4a76d0 in cp2k at /home/dell/Softrun/cp2k-6.1/src/start/cp2k.F:281 #40 0x42710c in main at /home/dell/Softrun/cp2k-6.1/obj/local/popt/cp2k.F90:45</div><div> </div><div>The following is the inputs:</div><div> </div><div>&GLOBAL PROJECT Al2O3 RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &SUBSYS &CELL ABC [angstrom] 9.1 13.3 18.0 &END CELL &COORD O 5.72813 11.98165 8.24775 O 8.10763 7.86025 8.24775 O 5.72813 6.48642 12.57804 O 8.10763 10.60782 12.57804 O 5.72813 9.23408 16.90846 O 8.10763 5.11268 16.90846 O 5.72813 6.26115 8.24775 O 8.10763 10.38255 8.24775 O 5.72813 9.00872 12.57804 O 8.10763 13.13012 12.57804 O 5.72813 11.75638 16.90846 O 8.10763 7.63498 16.90846 O 5.92325 9.1214 8.24775 O 8.30275 5 8.24775 O 5.92325 11.86897 12.57804 O 8 .30275 7.74757 12.57804 O 5.92325 6.37383 16.90846 O 8.30275 10.49523 16.90846 O 6.65137 10.38255 14.74325 O 9.03087 6.26115 14.74325 O 6.65137 13.13012 6.08254 O 9.03087 9.00872 6.08254 O 6.65137 7.63498 10.41296 O 9.03087 11.75638 10.41296 O 6.65137 7.86025 14.74325 O 9.03087 11.98165 14.74325 O 6.65137 10.60782 6.08254 O 9.03087 6.48642 6.08254 O 6.65137 5.11268 10.41296 O 9.03087 9.23408 10.41296 O 6.45625 13.2428 14.74325 O 8.83575 9.1214 14.74325 O 6.45625 7.74757 6.08254 O 8.83575 11.86897 6.08254 O 6.45625 10.49523 10.41296 O 8.83575 6.37383 10.41296 Al 5 5 9.57283 Al 7.3795 9.1214 9.57283 Al 5 7.74757 13.90312 Al 7.3795 11.86897 13.90312 Al 5 10.49523 5.24254 Al 7.3795 6.37383 5.24254 Al 5 5 6.92267 Al 7.3795 9.1214 6.92267 Al 5 7.74757 11.25296 Al 7.3795 11.86897 11.25296 Al 5 10.49523 15.58338 Al 7.3795 6.37383 15.58338 Al 5 5 13.41817 Al 7.3795 9.1214 13.41817 Al 5 7.74757 17.74846 Al 7.3795 11.86897 17.74846 Al 5 10.49523 9.08788 Al 7.3795 6.37383 9.08788 Al 5 5 16.06833 Al 7.3795 9.1214 16.06833 Al 5 7.74757 7.40762 Al 7.3795 11.86897 7.40762 Al 5 10.49523 11.73804 Al 7.3795 6.37383 11.73804 &END COORD &KIND O ELEMENT O #BASIS_SET DZVP-GTH-PADE BASIS_SET DZVP-MOLOPT-SR-GTH #POTENTIAL GTH-PADE-q6 POTENTIAL GTH-BLYP-q6 &END KIND &KIND Al ELEMENT Al BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q3 &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &QS EPS_DEFAULT 1.0E-6 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 &END QS #&POISSON # PERIODIC NONE # POISSON_SOLVER MT # &END POISSON &MGRID CUTOFF 500 NGRIDS 10 REL_CUTOFF 30 &END MGRID &SCF SCF_GUESS RESTART EPS_SCF 1.0E-06 MAX_SCF 500 #ADDED_MOS 200 &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING #METHOD DIRECT_P_MIXING #ALPHA 0.5 METHOD BROYDEN_MIXING #better than PULAY ALPHA 0.01 BETA 1.5 NMIXING 5 NBUFFER 8 #METHOD PULAY_MIXING #ALPHA 0.05 #NBUFFER 5 #METHOD KERKER_MIXING #BETA 1.5 #NBUFFER 5 &END MIXING &PRINT &RESTART ON &END RESTART &END PRINT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT &END FORCE_EVAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 OPTIMIZER LBFGS # &CG # MAX_STEEP_STEPS 0 # RESTART_LIMIT 9.0E-01 # &END CG &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 &END FIXED_ATOMS &END CONSTRAINT &END MOTION </div></div>