sobereva 发表于 2025-7-5 08:37 我刚才尝试了一下。感觉像是openmpi的问题，单核跑就没问题。openmpi是通过toolchain安装的。 |
JCenter 发表于 2025-7-5 08:29 把cp2k.popt前面一串都去掉，如果还不行，尝试用官方预编译的ssmp版跑。如果能跑，说明就是自己编译的问题。 |
sobereva 发表于 2024-5-10 23:04 卢老师，我在Ubuntu系统上装的cp2k-2025.1，编译无问题。只要不是设置k点的任务都能跑，可是一设置k点，包括GAMMA在内，就报错，这是为什么呢。 :mpiexec -np 4 --bind-to socket --map-by socket cp2k.popt test.inp > test.out 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: 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: #0 0xb1ec1823960 in ??? #1 0xb1ec1822ac5 in ??? #2 0xb1ec144251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0xb1ec88ab1c8 in ompi_comm_invalid at ../../../ompi/communicator/communicator.h:494 #4 0xb1ec88ab1c8 in PMPI_Comm_size at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/tools/toolchain/build/openmpi-5.0.6/ompi/mpi/c/comm_size.c:51 #5 0xb1ec8c0c02b in ??? #6 0xb1ec853af52 in ??? #7 0xb1ec858f302 in ??? #8 0xb1ec8056690 in ??? #9 0xb1ec8055e20 in ??? #10 0xb1ec80607ec in ??? #11 0xb1ec82c7bac in ??? #12 0xb1ec82c6317 in ??? #13 0xb1ec82c591d in ??? #14 0x5d08ae9ada96 in cp_cfm_heevd_base at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:156 #15 0x5d08ae9af2b8 in __cp_cfm_diag_MOD_cp_cfm_heevd at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:73 #16 0x5d08ae9af2b8 in __cp_cfm_diag_MOD_cp_cfm_geeig at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:217 #17 0x5d08ad3dfe66 in __qs_scf_diagonalization_MOD_do_general_diag_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_diagonalization.F:644 #18 0x5d08acaa6d7e in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_loop_utils.F:325 #19 0x5d08acd05568 in __qs_scf_MOD_scf_env_do_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:500 #20 0x5d08acd11f63 in __qs_scf_MOD_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:244 #21 0x5d08ac84119c in __qs_energy_MOD_qs_energies at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_energy.F:126 #22 0x5d08ac135bd6 in __force_env_methods_MOD_force_env_calc_energy_force at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/force_env_methods.F:260 #23 0x5d08abb91413 in cp2k_run at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:327 #24 0x5d08abb941b1 in __cp2k_runs_MOD_run_input at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:935 #25 0x5d08abb8e015 in cp2k at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:379 #26 0x5d08abaf677e in main at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:44 #0 0x9bf5e023960 in ??? #1 0x9bf5e022ac5 in ??? #2 0x9bf5dc4251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x9bf650ab1c8 in ompi_comm_invalid at ../../../ompi/communicator/communicator.h:494 #4 0x9bf650ab1c8 in PMPI_Comm_size at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/tools/toolchain/build/openmpi-5.0.6/ompi/mpi/c/comm_size.c:51 #5 0x9bf658c802b in ??? #6 0x9bf64d3af52 in ??? #7 0x9bf64d8f302 in ??? #8 0x9bf64856690 in ??? #9 0x9bf64855e20 in ??? #10 0x9bf648607ec in ??? #11 0x9bf64ac7bac in ??? #12 0x9bf64ac6317 in ??? #13 0x9bf64ac591d in ??? #14 0x62c8bb748a96 in cp_cfm_heevd_base at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:156 #15 0x62c8bb74a2b8 in __cp_cfm_diag_MOD_cp_cfm_heevd at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:73 #16 0x62c8bb74a2b8 in __cp_cfm_diag_MOD_cp_cfm_geeig at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:217 #0 0x13819be23960 in ??? #1 0x13819be22ac5 in ??? #2 0x13819ba4251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x1381a2eab1c8 in ompi_comm_invalid at ../../../ompi/communicator/communicator.h:494 #4 0x1381a2eab1c8 in PMPI_Comm_size at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/tools/toolchain/build/openmpi-5.0.6/ompi/mpi/c/comm_size.c:51 #5 0x1381a36a702b in ??? #6 0x1381a2b3af52 in ??? #17 0x62c8ba17ae66 in __qs_scf_diagonalization_MOD_do_general_diag_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_diagonalization.F:644 #7 0x1381a2b8f302 in ??? #8 0x1381a2656690 in ??? #9 0x1381a2655e20 in ??? #10 0x1381a26607ec in ??? #11 0x1381a28c7bac in ??? #12 0x1381a28c6317 in ??? #13 0x1381a28c591d in ??? #14 0x6144a479ca96 in cp_cfm_heevd_base at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:156 #15 0x6144a479e2b8 in __cp_cfm_diag_MOD_cp_cfm_heevd at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:73 #16 0x6144a479e2b8 in __cp_cfm_diag_MOD_cp_cfm_geeig at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:217 #18 0x62c8b9841d7e in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_loop_utils.F:325 #17 0x6144a31cee66 in __qs_scf_diagonalization_MOD_do_general_diag_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_diagonalization.F:644 #19 0x62c8b9aa0568 in __qs_scf_MOD_scf_env_do_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:500 #20 0x62c8b9aacf63 in __qs_scf_MOD_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:244 #18 0x6144a2895d7e in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_loop_utils.F:325 #21 0x62c8b95dc19c in __qs_energy_MOD_qs_energies at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_energy.F:126 #22 0x62c8b8ed0bd6 in __force_env_methods_MOD_force_env_calc_energy_force at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/force_env_methods.F:260 #19 0x6144a2af4568 in __qs_scf_MOD_scf_env_do_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:500 #20 0x6144a2b00f63 in __qs_scf_MOD_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:244 #21 0x6144a263019c in __qs_energy_MOD_qs_energies at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_energy.F:126 #23 0x62c8b892c413 in cp2k_run at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:327 #24 0x62c8b892f1b1 in __cp2k_runs_MOD_run_input at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:935 #25 0x62c8b8929015 in cp2k at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:379 #26 0x62c8b889177e in main at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:44 #22 0x6144a1f24bd6 in __force_env_methods_MOD_force_env_calc_energy_force at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/force_env_methods.F:260 #23 0x6144a1980413 in cp2k_run at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:327 #24 0x6144a19831b1 in __cp2k_runs_MOD_run_input at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:935 #25 0x6144a197d015 in cp2k at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:379 #26 0x6144a18e577e in main at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:44 #0 0x56414423960 in ??? #1 0x56414422ac5 in ??? #2 0x5641404251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x5641b4ab1c8 in ompi_comm_invalid at ../../../ompi/communicator/communicator.h:494 #4 0x5641b4ab1c8 in PMPI_Comm_size at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/tools/toolchain/build/openmpi-5.0.6/ompi/mpi/c/comm_size.c:51 #5 0x5641b80c02b in ??? #6 0x5641b13af52 in ??? #7 0x5641b18f302 in ??? #8 0x5641ac56690 in ??? #9 0x5641ac55e20 in ??? #10 0x5641ac607ec in ??? #11 0x5641aec7bac in ??? #12 0x5641aec6317 in ??? #13 0x5641aec591d in ??? #14 0x58ed1c242a96 in cp_cfm_heevd_base at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:156 #15 0x58ed1c2442b8 in __cp_cfm_diag_MOD_cp_cfm_heevd at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:73 #16 0x58ed1c2442b8 in __cp_cfm_diag_MOD_cp_cfm_geeig at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/fm/cp_cfm_diag.F:217 #17 0x58ed1ac74e66 in __qs_scf_diagonalization_MOD_do_general_diag_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_diagonalization.F:644 #18 0x58ed1a33bd7e in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf_loop_utils.F:325 #19 0x58ed1a59a568 in __qs_scf_MOD_scf_env_do_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:500 #20 0x58ed1a5a6f63 in __qs_scf_MOD_scf at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_scf.F:244 #21 0x58ed1a0d619c in __qs_energy_MOD_qs_energies at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/qs_energy.F:126 #22 0x58ed199cabd6 in __force_env_methods_MOD_force_env_calc_energy_force at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/force_env_methods.F:260 #23 0x58ed19426413 in cp2k_run at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:327 #24 0x58ed194291b1 in __cp2k_runs_MOD_run_input at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k_runs.F:935 #25 0x58ed19423015 in cp2k at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:379 #26 0x58ed1938b77e in main at /home/futuremem/wwj/software/cp2k/cp2k-2025.1/src/start/cp2k.F:44 -------------------------------------------------------------------------- prterun noticed that process rank 1 with PID 2076003 on node 550W-1 exited on signal 11 (Segmentation fault). |
sobereva 发表于 2024-5-10 23:04 好的，感谢sob老师 |
| CP2K没编译好，怎么以正规方式编译在http://sobereva.com/586里写明了。或者编译时的MPI和当前活动状态的MPI不一致 |
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