[CP2K-user] Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

[Dr. Zhiyin Gan]

Dear CP2K Users:

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. 

Thanks a lot.

Dr.Gan

Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.
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

The following is the inputs:

&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
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