question about segmentation fault error

Chanwoo Noh eric... at gmail.com
Wed Sep 21 06:33:12 CEST 2016


Dear all,

I have a question about segmentation fault error with message "Program 
received signal SIGSEGV: Segmentation fault - invalid memory reference.".
I have successfully compiled CP2K-3.0 with popt version, and when I did the 
regtesting, there was no error or failure.
Usually the DFT calculations work well, however, sometimes the program ends 
during calculation and segmentation fault occurs.
I think it is a problem about the memory size, I do not know how to solve 
this problem.
I am sorry to bother you, but I would appreciate if you give me any advice 
or remedy for this problem.

I write and attach the input, output file, and the error log file of the 
calculation with error.
I performed geometrical optimization calculation with mpirun.


*Pt.inp*
&GLOBAL
  PROJECT Pt_bulk 
  RUN_TYPE GEO_OPT 
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    &MGRID
      CUTOFF 300
      REL_CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-14
    &END QS
    &SCF
      SCF_GUESS RESTART
      MAX_SCF   500
      EPS_SCF   5.0E-7
      ADDED_MOS 500
      CHOLESKY INVERSE 
      &SMEAR ON
          METHOD FERMI_DIRAC
          ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
          ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
          METHOD BROYDEN_MIXING
          ALPHA 0.1
          BETA 1.5
          NBROYDEN 8
      &END

      &PRINT
          &RESTART
              &EACH
                  QS_SCF 50
              &END
              ADD_LAST NUMERIC
          &END
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &KIND Pt
      ELEMENT Pt
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q18
    &END KIND
    &CELL
      A     16.75200000    0.000000000    0.000000000
      B     7.253800000    14.50770000    0.000000000
      C     0.000000000    0.000000000    22.00000000
    &END CELL
    &TOPOLOGY
        COORD_FILE_NAME     Pt.xyz
        COORD_FILE_FORMAT   XYZ
    &END TOPOLOGY
  &END SUBSYS
  &PRINT
    &TOTAL_NUMBERS  ON
    &END TOTAL_NUMBERS
  &END PRINT
&END FORCE_EVAL

&MOTION
    &GEO_OPT
        OPTIMIZER   LBFGS
    &END
&END MOTION

*error log*





*Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.Backtrace for this error:Program received signal SIGSEGV: 
Segmentation fault - invalid memory reference.Backtrace for this 
error:Backtrace for this error:#0  0x7F4FB171B467#1  0x7F4FB171BAAE....#10 
 0x7F79F98F694C#11  0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 
(discriminator 2)#12  0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at 
cp_fm_diag.F:330#13  0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at 
cp_fm_diag.F:186#11  0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 
(discriminator 2)#12  0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at 
cp_fm_diag.F:330#13  0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at 
cp_fm_diag.F:186#11  0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 
(discriminator 2)#12  0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at 
cp_fm_diag.F:330#13  0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at 
cp_fm_diag.F:186#11  0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 
(discriminator 2)#12  0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at 
cp_fm_diag.F:330#13  0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at 
cp_fm_diag.F:186#11  0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 
(discriminator 2)#12  0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at 
cp_fm_diag.F:330#13  0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at 
cp_fm_diag.F:186#14  0xA014F9 in __qs_scf_methods_MOD_eigensolver at 
qs_scf_methods.F:210 (discriminator 1)#14  0xA014F9 in 
__qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 
1)#14  0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 
(discriminator 1)#14  0xA014F9 in __qs_scf_methods_MOD_eigensolver at 
qs_scf_methods.F:210 (discriminator 1)#14  0xA014F9 in 
__qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 
1)#15  0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#17 
 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at 
qs_scf_loop_utils.F:181#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#17 
 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at 
qs_scf_loop_utils.F:181#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#18 
 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#19  0x78906A in 
__qs_scf_MOD_scf at qs_scf.F:203#18  0x786C9F in 
__qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#18  0x786C9F in 
__qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#19  0x78906A in 
__qs_scf_MOD_scf at qs_scf.F:203#19  0x78906A in __qs_scf_MOD_scf at 
qs_scf.F:203#18  0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#19 
 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203#18  0x786C9F in 
__qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#11  0x1E8C9EE in 
cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)#11  0x1E8C9EE in 
cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)#19  0x78906A in 
__qs_scf_MOD_scf at qs_scf.F:203#11  0x1E8C9EE in cp_fm_syevd_base at 
cp_fm_diag.F:464 (discriminator 2)#12  0x1E8F589 in 
__cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330#20  0x8EE450 in 
__qs_energy_MOD_qs_energies at qs_energy.F:86#11  0x1E8C9EE in 
cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)#12  0x1E8F589 in 
__cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330#13  0x1E907E6 in 
__cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186#12  0x1E8F589 in 
__cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330#13  0x1E907E6 in 
__cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186#13  0x1E907E6 in 
__cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186#11  0x1E8C9EE in 
cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)#12  0x1E8F589 in 
__cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330#20  0x8EE450 in 
__qs_energy_MOD_qs_energies at qs_energy.F:86#12  0x1E8F589 in 
__cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330#13  0x1E907E6 in 
__cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186#13  0x1E907E6 in 
__cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186#20  0x8EE450 in 
__qs_energy_MOD_qs_energies at qs_energy.F:86#20  0x8EE450 in 
__qs_energy_MOD_qs_energies at qs_energy.F:86#14  0xA014F9 in 
__qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 
1)#14  0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 
(discriminator 1)#20  0x8EE450 in __qs_energy_MOD_qs_energies at 
qs_energy.F:86#14  0xA014F9 in __qs_scf_methods_MOD_eigensolver at 
qs_scf_methods.F:210 (discriminator 1)#14  0xA014F9 in 
__qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 
1)#14  0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 
(discriminator 1)#21  0xAAE4D7 in qs_forces at qs_force.F:212#22  0xAB812F 
in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115#21  0xAAE4D7 in 
qs_forces at qs_force.F:212#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#21  0xAAE4D7 in 
qs_forces at qs_force.F:212#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#21  0xAAE4D7 in 
qs_forces at qs_force.F:212#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#21  0xAAE4D7 in 
qs_forces at qs_force.F:212#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#24  0x60236A in cp_eval_at_ at 
gopt_f77_methods.F:142#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#17 
 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at 
qs_scf_loop_utils.F:181#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#24 
 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#23 
 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#24 
 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142#11  0x1E8C9EE in 
cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)#12  0x1E8F589 in 
__cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330#24  0x60236A in 
cp_eval_at_ at gopt_f77_methods.F:142#13  0x1E907E6 in 
__cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186#25  0x636228 in 
cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#18  0x786C9F in __qs_scf_MOD_scf_env_do_scf 
at qs_scf.F:393#18  0x786C9F in __qs_scf_MOD_scf_env_do_scf at 
qs_scf.F:393#26  0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next 
at cp_lbfgs_optimizer_gopt.F:800#19  0x78906A in __qs_scf_MOD_scf at 
qs_scf.F:203#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#18  0x786C9F in __qs_scf_MOD_scf_env_do_scf 
at qs_scf.F:393#19  0x78906A in __qs_scf_MOD_scf at qs_scf.F:203#24 
 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#19  0x78906A in __qs_scf_MOD_scf at 
qs_scf.F:203#18  0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#19 
 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203#18  0x786C9F in 
__qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#19  0x78906A in 
__qs_scf_MOD_scf at qs_scf.F:203#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#20  0x8EE450 in __qs_energy_MOD_qs_energies 
at qs_energy.F:86#27  0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at 
cp_lbfgs_geo.F:118#20  0x8EE450 in __qs_energy_MOD_qs_energies at 
qs_energy.F:86#20  0x8EE450 in __qs_energy_MOD_qs_energies at 
qs_energy.F:86#27  0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at 
cp_lbfgs_geo.F:118#20  0x8EE450 in __qs_energy_MOD_qs_energies at 
qs_energy.F:86#20  0x8EE450 in __qs_energy_MOD_qs_energies at 
qs_energy.F:86#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#28  0x55642A in cp_geo_opt_low at 
geo_opt.F:185#27  0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at 
cp_lbfgs_geo.F:118#28  0x55642A in cp_geo_opt_low at geo_opt.F:185#14 
 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 
(discriminator 1)#28  0x55642A in cp_geo_opt_low at geo_opt.F:185#27 
 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#21 
 0xAAE4D7 in qs_forces at qs_force.F:212#21  0xAAE4D7 in qs_forces at 
qs_force.F:212#22  0xAB812F in __qs_force_MOD_qs_calc_energy_force at 
qs_force.F:115#21  0xAAE4D7 in qs_forces at qs_force.F:212#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#21  0xAAE4D7 in 
qs_forces at qs_force.F:212#28  0x55642A in cp_geo_opt_low at 
geo_opt.F:185#21  0xAAE4D7 in qs_forces at qs_force.F:212#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#22  0xAB812F in 
__qs_force_MOD_qs_calc_energy_force at qs_force.F:115#29  0x429023 in 
cp2k_run at cp2k_runs.F:337#30  0x42B791 in __cp2k_runs_MOD_run_input at 
cp2k_runs.F:1107#29  0x429023 in cp2k_run at cp2k_runs.F:337#30  0x42B791 
in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107#31  0x416218 in cp2k at 
cp2k.F:281#29  0x429023 in cp2k_run at cp2k_runs.F:337#30  0x42B791 in 
__cp2k_runs_MOD_run_input at cp2k_runs.F:1107#28  0x55642A in 
cp_geo_opt_low at geo_opt.F:185#31  0x416218 in cp2k at cp2k.F:281#31 
 0x416218 in cp2k at cp2k.F:281#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#29  0x429023 in cp2k_run at cp2k_runs.F:337#23 
 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#30  0x42B791 in __cp2k_runs_MOD_run_input at 
cp2k_runs.F:1107#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#31  0x416218 in cp2k at cp2k.F:281#29  0x429023 in 
cp2k_run at cp2k_runs.F:337#30  0x42B791 in __cp2k_runs_MOD_run_input at 
cp2k_runs.F:1107#24  0x60236A in cp_eval_at_ at gopt_f77_methods.F:142#31 
 0x416218 in cp2k at cp2k.F:281#24  0x60236A in cp_eval_at_ at 
gopt_f77_methods.F:142#24  0x60236A in cp_eval_at_ at 
gopt_f77_methods.F:142#24  0x60236A in cp_eval_at_ at 
gopt_f77_methods.F:142#24  0x60236A in cp_eval_at_ at 
gopt_f77_methods.F:142#15  0xD8CC9A in 
__qs_scf_diagonalization_MOD_general_eigenproblem at 
qs_scf_diagonalization.F:247#16  0xD8D377 in 
__qs_scf_diagonalization_MOD_do_general_diag at 
qs_scf_diagonalization.F:296#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#28  0x55642A in 
cp_geo_opt_low at geo_opt.F:185#17  0x936652 in 
__qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181#28 
 0x55642A in cp_geo_opt_low at geo_opt.F:185#28  0x55642A in cp_geo_opt_low 
at geo_opt.F:185#28  0x55642A in cp_geo_opt_low at geo_opt.F:185#28 
 0x55642A in cp_geo_opt_low at geo_opt.F:185#29  0x429023 in cp2k_run at 
cp2k_runs.F:337#29  0x429023 in cp2k_run at cp2k_runs.F:337#30  0x42B791 in 
__cp2k_runs_MOD_run_input at cp2k_runs.F:1107#30  0x42B791 in 
__cp2k_runs_MOD_run_input at cp2k_runs.F:1107#29  0x429023 in cp2k_run at 
cp2k_runs.F:337#30  0x42B791 in __cp2k_runs_MOD_run_input at 
cp2k_runs.F:1107#29  0x429023 in cp2k_run at cp2k_runs.F:337#31  0x416218 
in cp2k at cp2k.F:281#31  0x416218 in cp2k at cp2k.F:281#30  0x42B791 in 
__cp2k_runs_MOD_run_input at cp2k_runs.F:1107#29  0x429023 in cp2k_run at 
cp2k_runs.F:337#30  0x42B791 in __cp2k_runs_MOD_run_input at 
cp2k_runs.F:1107#31  0x416218 in cp2k at cp2k.F:281#31  0x416218 in cp2k at 
cp2k.F:281#31  0x416218 in cp2k at cp2k.F:281#18  0x786C9F in 
__qs_scf_MOD_scf_env_do_scf at qs_scf.F:393#19  0x78906A in 
__qs_scf_MOD_scf at qs_scf.F:203#20  0x8EE450 in 
__qs_energy_MOD_qs_energies at qs_energy.F:86#21  0xAAE4D7 in qs_forces at 
qs_force.F:212#22  0xAB812F in __qs_force_MOD_qs_calc_energy_force at 
qs_force.F:115#23  0x9909ED in 
__force_env_methods_MOD_force_env_calc_energy_force at 
force_env_methods.F:220#24  0x60236A in cp_eval_at_ at 
gopt_f77_methods.F:142#25  0x636228 in cp_opt_gopt_step at 
cp_lbfgs_optimizer_gopt.F:618#26  0x638369 in 
__cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at 
cp_lbfgs_optimizer_gopt.F:800#27  0x58F50B in 
__cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118#28  0x55642A in 
cp_geo_opt_low at geo_opt.F:185#29  0x429023 in cp2k_run at 
cp2k_runs.F:337#30  0x42B791 in __cp2k_runs_MOD_run_input at 
cp2k_runs.F:1107#31  0x416218 in cp2k at cp2k.F:281[node26:19847] 10 more 
processes have sent help message help-opal-runtime.txt / 
opal_init:warn-fork[node26:19847] Set MCA parameter 
"orte_base_help_aggregate" to 0 to see all help / error messages*

Chanwoo
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