question about segmentation fault error
Chanwoo Noh
eric... at gmail.com
Wed Sep 21 04:33:12 UTC 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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