<div dir="ltr">Dear all,<div><br></div><div>I have a question about segmentation fault error with message "Program received signal SIGSEGV: Segmentation fault - invalid memory reference.".</div><div>I have successfully compiled CP2K-3.0 with popt version, and when I did the regtesting, there was no error or failure.</div><div>Usually the DFT calculations work well, however, sometimes the program ends during calculation and segmentation fault occurs.</div><div>I think it is a problem about the memory size, I do not know how to solve this problem.</div><div>I am sorry to bother you, but I would appreciate if you give me any advice or remedy for this problem.</div><div><br></div><div>I write and attach the input, output file, and the error log file of the calculation with error.</div><div>I performed geometrical optimization calculation with mpirun.</div><div><br></div><div><br></div><div><b>Pt.inp</b><br></div><div><div>&GLOBAL</div><div> PROJECT Pt_bulk </div><div> RUN_TYPE GEO_OPT </div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> &MGRID</div><div> CUTOFF 300</div><div> REL_CUTOFF 50</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-14</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS RESTART</div><div> MAX_SCF 500</div><div> EPS_SCF 5.0E-7</div><div> ADDED_MOS 500</div><div> CHOLESKY INVERSE </div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.1</div><div> BETA 1.5</div><div> NBROYDEN 8</div><div> &END</div><div><br></div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> QS_SCF 50</div><div> &END</div><div> ADD_LAST NUMERIC</div><div> &END</div><div> &END</div><div> &END SCF</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div> &KIND Pt</div><div> ELEMENT<span class="Apple-tab-span" style="white-space:pre"> </span>Pt</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q18</div><div> &END KIND</div><div> &CELL</div><div> A 16.75200000 0.000000000 0.000000000</div><div> B 7.253800000 14.50770000 0.000000000</div><div> C 0.000000000 0.000000000 22.00000000</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME Pt.xyz</div><div> COORD_FILE_FORMAT XYZ</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div> &PRINT</div><div> &TOTAL_NUMBERS ON</div><div> &END TOTAL_NUMBERS</div><div> &END PRINT</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> OPTIMIZER LBFGS</div><div> &END</div><div>&END MOTION</div></div><div><br></div><div><b>error log</b></div><div><b><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div><div><br></div><div>Backtrace for this error:</div><div><br></div><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div><div><br></div><div>Backtrace for this error:</div><div><br></div><div>Backtrace for this error:</div><div>#0 0x7F4FB171B467</div><div>#1 0x7F4FB171BAAE</div><div>....</div><div>#10 0x7F79F98F694C</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#11 0x1E8C9EE in cp_fm_syevd_base at cp_fm_diag.F:464 (discriminator 2)</div><div>#12 0x1E8F589 in __cp_fm_diag_MOD_cp_fm_syevd at cp_fm_diag.F:330</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#13 0x1E907E6 in __cp_fm_diag_MOD_choose_eigv_solver at cp_fm_diag.F:186</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#14 0xA014F9 in __qs_scf_methods_MOD_eigensolver at qs_scf_methods.F:210 (discriminator 1)</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#15 0xD8CC9A in __qs_scf_diagonalization_MOD_general_eigenproblem at qs_scf_diagonalization.F:247</div><div>#16 0xD8D377 in __qs_scf_diagonalization_MOD_do_general_diag at qs_scf_diagonalization.F:296</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#17 0x936652 in __qs_scf_loop_utils_MOD_qs_scf_new_mos at qs_scf_loop_utils.F:181</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>#18 0x786C9F in __qs_scf_MOD_scf_env_do_scf at qs_scf.F:393</div><div>#19 0x78906A in __qs_scf_MOD_scf at qs_scf.F:203</div><div>#20 0x8EE450 in __qs_energy_MOD_qs_energies at qs_energy.F:86</div><div>#21 0xAAE4D7 in qs_forces at qs_force.F:212</div><div>#22 0xAB812F in __qs_force_MOD_qs_calc_energy_force at qs_force.F:115</div><div>#23 0x9909ED in __force_env_methods_MOD_force_env_calc_energy_force at force_env_methods.F:220</div><div>#24 0x60236A in cp_eval_at_ at gopt_f77_methods.F:142</div><div>#25 0x636228 in cp_opt_gopt_step at cp_lbfgs_optimizer_gopt.F:618</div><div>#26 0x638369 in __cp_lbfgs_optimizer_gopt_MOD_cp_opt_gopt_next at cp_lbfgs_optimizer_gopt.F:800</div><div>#27 0x58F50B in __cp_lbfgs_geo_MOD_geoopt_lbfgs at cp_lbfgs_geo.F:118</div><div>#28 0x55642A in cp_geo_opt_low at geo_opt.F:185</div><div>#29 0x429023 in cp2k_run at cp2k_runs.F:337</div><div>#30 0x42B791 in __cp2k_runs_MOD_run_input at cp2k_runs.F:1107</div><div>#31 0x416218 in cp2k at cp2k.F:281</div><div>[node26:19847] 10 more processes have sent help message help-opal-runtime.txt / opal_init:warn-fork</div><div>[node26:19847] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</div><div><br></div></b></div><div><br></div><div>Chanwoo</div></div>