求助 最近一直出现这个问题 老是自动停止任务了

萧瑟

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:

#3  0x154ad94246f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x154ad94246f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#3  0x15108cadb6f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x15108cadb6f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#3  0x1459173f46f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x1459173f46f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#3  0x14b192e106f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x14b192e106f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x559c9c258782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x559c9c25a195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#14  0x55f89091d782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x55f89091f195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#3  0x153653c5f6f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x153653c5f6f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x557bf798e782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x557bf7990195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#14  0x55e28046e782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x55e280470195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#14  0x55c78871c782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x55c78871e195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#3  0x14b6bbedf6f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x14b6bbedf6f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x56093a9bb782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x56093a9bd195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#16  0x559c9b5fa72e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x55f88fcbf72e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x557bf6d3072e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x55e27f81072e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x55c787abe72e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x560939d5d72e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#17  0x559c9b8e7bd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x55f88ffacbd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x557bf701dbd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x55e27fafdbd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x55c787dabbd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x56093a04abd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#18  0x559c9b69e953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x559c9b6aa8c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#18  0x55f88fd63953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x55f88fd6f8c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#18  0x557bf6dd4953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x557bf6de08c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#18  0x55e27f8b4953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x55e27f8c08c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#18  0x55c787b62953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x55c787b6e8c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#20  0x559c9ae5820d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#20  0x55f88f51d20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#20  0x557bf658e20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#18  0x560939e01953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x560939e0d8c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#20  0x55e27f06e20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#20  0x55c78731c20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#20  0x5609395bb20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#21  0x559c9b5d86f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x559c9b5dbff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x55f88fc9d6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x55f88fca0ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x557bf6d0e6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x557bf6d11ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x55e27f7ee6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x55e27f7f1ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x55c787a9c6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x55c787a9fff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x560939d3b6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x560939d3eff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#23  0x559c9ae8f7bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x55f88f5547bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x557bf65c57bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x55e27f0a57bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x55c7873537bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x5609395f27bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#24  0x559c9a65d654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x55f88ed22654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x557bf5d93654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x55e27e873654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x55c786b21654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x560938dc0654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#25  0x559c9a61f81e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#25  0x55f88ece481e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#25  0x557bf5d5581e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#25  0x55e27e83581e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#25  0x55c786ae381e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#26  0x559c9a512ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x559c9a512ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#26  0x55f88ebd7ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x55f88ebd7ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#25  0x560938d8281e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#26  0x557bf5c48ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x557bf5c48ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#26  0x55e27e728ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x55e27e728ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#26  0x55c7869d6ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x55c7869d6ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#26  0x560938c75ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x560938c75ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#28  0x559c9a47d3f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x559c9a480a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#28  0x55f88eb423f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x55f88eb45a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#28  0x557bf5bb33f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x557bf5bb6a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x559c9a46e0ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x559c9a426f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#30  0x55f88eb330ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x55f88eaebf7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#30  0x557bf5ba40ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x557bf5b5cf7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#28  0x55e27e6933f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x55e27e696a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#28  0x55c7869413f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x55c786944a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x55e27e6840ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x55e27e63cf7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#30  0x55c7869320ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x55c7868eaf7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#28  0x560938be03f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x560938be3a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x560938bd10ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x560938b89f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#3  0x14b6487d36f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x14b6487d36f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x55c4a5c96782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x55c4a5c98195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#3  0x15047d78b6f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x15047d78b6f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x560f90a8e782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x560f90a90195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#16  0x55c4a503872e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x560f8fe3072e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#17  0x55c4a5325bd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x560f9011dbd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#18  0x55c4a50dc953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x55c4a50e88c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#18  0x560f8fed4953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x560f8fee08c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#20  0x55c4a489620d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#20  0x560f8f68e20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#21  0x55c4a50166f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x55c4a5019ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x560f8fe0e6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x560f8fe11ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#23  0x55c4a48cd7bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x560f8f6c57bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#24  0x55c4a409b654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x560f8ee93654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#25  0x55c4a405d81e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#25  0x560f8ee5581e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#26  0x55c4a3f50ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x55c4a3f50ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#3  0x14d16594c6f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x14d16594c6f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x56193784b782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x56193784d195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#26  0x560f8ed48ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x560f8ed48ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#28  0x55c4a3ebb3f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x55c4a3ebea04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x55c4a3eac0ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x55c4a3e64f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#3  0x14879447e6f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x14879447e6f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#16  0x561936bed72e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#28  0x560f8ecb33f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x560f8ecb6a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#14  0x562d24d75782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x562d24d77195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#30  0x560f8eca40ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x560f8ec5cf7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#17  0x561936edabd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#16  0x562d2411772e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#18  0x561936c91953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x561936c9d8c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#17  0x562d24404bd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#20  0x56193644b20d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#18  0x562d241bb953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x562d241c78c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#21  0x561936bcb6f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x561936bceff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#20  0x562d2397520d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#23  0x5619364827bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#21  0x562d240f56f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x562d240f8ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#24  0x561935c50654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#23  0x562d239ac7bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#25  0x561935c1281e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#24  0x562d2317a654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#26  0x561935b05ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x561935b05ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#25  0x562d2313c81e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#28  0x561935a703f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x561935a73a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x561935a610ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x561935a19f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#26  0x562d2302fece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x562d2302fece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#28  0x562d22f9a3f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x562d22f9da04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x562d22f8b0ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x562d22f43f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#3  0x14a4af2d96f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x14a4af2d96f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#3  0x150e1de666f8 in ompi_comm_invalid
        at ../../../../ompi/communicator/communicator.h:334
#4  0x150e1de666f8 in PMPI_Comm_size
        at /home/lushuang/task/cp2k/tools/toolchain/build/openmpi-4.0.5/ompi/mpi/c/profile/pcomm_size.c:53
#14  0x5633eb498782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x5633eb49a195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#14  0x560f1fd74782 in __cp_cfm_diag_MOD_cp_cfm_heevd
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:123
#15  0x560f1fd76195 in __cp_cfm_diag_MOD_cp_cfm_geeig
        at /home/lushuang/task/cp2k/src/fm/cp_cfm_diag.F:174
#16  0x5633ea83a72e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#16  0x560f1f11672e in __qs_scf_diagonalization_MOD_do_general_diag_kp
        at /home/lushuang/task/cp2k/src/qs_scf_diagonalization.F:531
#17  0x5633eab27bd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#17  0x560f1f403bd4 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
        at /home/lushuang/task/cp2k/src/qs_scf_loop_utils.F:339
#18  0x5633ea8de953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x5633ea8ea8c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#18  0x560f1f1ba953 in __qs_scf_MOD_scf_env_do_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:470
#19  0x560f1f1c68c8 in __qs_scf_MOD_scf
        at /home/lushuang/task/cp2k/src/qs_scf.F:234
#20  0x5633ea09820d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#20  0x560f1e97420d in __qs_energy_MOD_qs_energies
        at /home/lushuang/task/cp2k/src/qs_energy.F:92
#21  0x5633ea8186f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x5633ea81bff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#21  0x560f1f0f46f2 in qs_forces
        at /home/lushuang/task/cp2k/src/qs_force.F:209
#22  0x560f1f0f7ff7 in __qs_force_MOD_qs_calc_energy_force
        at /home/lushuang/task/cp2k/src/qs_force.F:114
#23  0x5633ea0cf7bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#23  0x560f1e9ab7bf in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/lushuang/task/cp2k/src/force_env_methods.F:271
#24  0x5633e989d654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#24  0x560f1e179654 in cp_eval_at_
        at /home/lushuang/task/cp2k/src/motion/gopt_f77_methods.F:148
#25  0x5633e985f81e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#25  0x560f1e13b81e in __bfgs_optimizer_MOD_geoopt_bfgs
        at /home/lushuang/task/cp2k/src/motion/bfgs_optimizer.F:289
#26  0x5633e9752ece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x5633e9752ece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#26  0x560f1e02eece in cp_geo_opt_low
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:180
#27  0x560f1e02eece in __geo_opt_MOD_cp_geo_opt
        at /home/lushuang/task/cp2k/src/motion/geo_opt.F:93
#28  0x5633e96bd3f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x5633e96c0a04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#28  0x560f1df993f2 in cp2k_run
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:362
#29  0x560f1df9ca04 in __cp2k_runs_MOD_run_input
        at /home/lushuang/task/cp2k/src/start/cp2k_runs.F:990
#30  0x5633e96ae0ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x5633e9666f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
#30  0x560f1df8a0ec in cp2k
        at /home/lushuang/task/cp2k/src/start/cp2k.F:357
#31  0x560f1df42f7e in main
        at /home/lushuang/task/cp2k/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node ycy-3508 exited on signal 11 (Segmentation fault).

萧瑟

服务器上监测  内存的使用率快速增加到2/3 任务就停了  不知道是什么问题   

abin

这玩意叫做“MPI内存爆浆”。

有没有100%用官方推荐的方案？ 我指的是toolchain。

萧瑟

abin 发表于 2021-6-27 15:29
这玩意叫做“MPI内存爆浆”。

有没有100%用官方推荐的方案？ 我指的是toolchain。

基本是按 sob老师的博文 使用的toolchain   遇到的一些问题就是SIRIUS 没有装

萧瑟

abin 发表于 2021-6-27 15:29
这玩意叫做“MPI内存爆浆”。

有没有100%用官方推荐的方案？ 我指的是toolchain。

请问要怎么解决？

abin

萧瑟 发表于 2021-6-27 15:34
请问要怎么解决？

使用7.1试试。

或者给我你的输入文件，我用我的版本试试。

你的机器什么配置，跑了多久出现的问题。

如果你认为编译没有问题，就是github发issue。

萧瑟

abin 发表于 2021-6-27 16:47
使用7.1试试。

或者给我你的输入文件，我用我的版本试试。

输入文件放在2楼   机器比较一般  12核v2690的cpu  内存16

abin

萧瑟 发表于 2021-6-27 17:24
输入文件放在2楼   机器比较一般  12核v2690的cpu  内存16

Send the input file to hpc4you@163.com.

And make clear how to run this calculation.

孙小莫

萧瑟 发表于 2021-6-27 17:24
输入文件放在2楼   机器比较一般  12核v2690的cpu  内存16

楼主解决了吗？我也遇到同样的问题

萧瑟

孙小莫 发表于 2021-11-18 10:03
楼主解决了吗？我也遇到同样的问题

好像是内存不够用了，我之前一直在摸索，所以算了很多失败的例子   每次都会生成一个很大的 .kp 文件很占内存，清理一下就好了

孙小莫

萧瑟 发表于 2021-11-22 09:49
好像是内存不够用了，我之前一直在摸索，所以算了很多失败的例子   每次都会生成一个很大的 .kp 文件很占 ...

感谢楼主应答，我也经过一段时间摸索，感觉像是系统的mpi和cp2k的mpi没有匹配，在单核计算时就完全没有这个情况

Weldingspock

孙小莫 发表于 2021-11-22 11:00
感谢楼主应答，我也经过一段时间摸索，感觉像是系统的mpi和cp2k的mpi没有匹配，在单核计算时就完全没有这 ...

那请问怎么解决的呢

DoorBell

萧瑟 发表于 2021-11-22 09:49
好像是内存不够用了，我之前一直在摸索，所以算了很多失败的例子   每次都会生成一个很大的 .kp 文件很占 ...

注意区分“内存”和“硬盘”

DoorBell

CP2K搭配某些特定版本的MPI时会有内存泄漏问题，表现就是内存占用量越来越大直到内存爆掉程序停止运行。解决办法是换一个版本的MPI。一般来说如果是同一种MPI（Intel MPI/OpenMPI）换版本不需要重新编译，只要弄好MPI的环境即可

萧瑟

DoorBell 发表于 2023-4-26 20:16
CP2K搭配某些特定版本的MPI时会有内存泄漏问题，表现就是内存占用量越来越大直到内存爆掉程序停止运行。解 ...

了解，谢谢老师