如何解决CP2K任务运行过程中突然中止的问题

shibanfish

各位老师好，最近我在用CP2K跑Pt/CeO2(100)的AIMD模拟，但任务刚进行到一本就报了如下所示的错误：

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x15147203e72f in ???
#1  0x15147976c457 in ???
#2  0x1514796dc02b in ???
#3  0x15147913af52 in ???
#4  0x15147918f302 in ???
#5  0x151478e7a4e5 in ???
#6  0x151478e5ead0 in ???
#7  0x151478e5d987 in ???
#8  0x151478e5cc2c in ???
#9  0x31e9812 in cp_fm_syevd_base
        at /home/software/cp2k/src/fm/cp_fm_diag.F:571
#10  0x31ec07f in __cp_fm_diag_MOD_cp_fm_syevd
        at /home/software/cp2k/src/fm/cp_fm_diag.F:413
#11  0x31ec9f3 in __cp_fm_diag_MOD_choose_eigv_solver
        at /home/software/cp2k/src/fm/cp_fm_diag.F:195
#12  0x134add6 in __qs_scf_methods_MOD_eigensolver
        at /home/software/cp2k/src/qs_scf_methods.F:221
#13  0x220ac57 in __qs_scf_diagonalization_MOD_general_eigenproblem
        at /home/software/cp2k/src/qs_scf_diagonalization.F:255
#14  0x220b83f in __qs_scf_diagonalization_MOD_do_general_diag
        at /home/software/cp2k/src/qs_scf_diagonalization.F:335
#15  0x134550d in __qs_scf_loop_utils_MOD_qs_scf_new_mos
        at /home/software/cp2k/src/qs_scf_loop_utils.F:250
#16  0x1321982 in __qs_scf_MOD_scf_env_do_scf
        at /home/software/cp2k/src/qs_scf.F:498
#17  0x13307f7 in __qs_scf_MOD_scf
        at /home/software/cp2k/src/qs_scf.F:247
#18  0x108594b in __qs_energy_MOD_qs_energies
        at /home/software/cp2k/src/qs_energy.F:112
#19  0x10aae77 in qs_forces
        at /home/software/cp2k/src/qs_force.F:197
#20  0xbe3dfb in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/software/cp2k/src/force_env_methods.F:258
#21  0x61d308 in qs_mol_dyn_low
        at /home/software/cp2k/src/motion/md_run.F:371
#22  0x61e1e1 in __md_run_MOD_qs_mol_dyn
        at /home/software/cp2k/src/motion/md_run.F:149
#23  0x4ff4d2 in cp2k_run
        at /home/software/cp2k/src/start/cp2k_runs.F:388
#24  0x504459 in __cp2k_runs_MOD_run_input
        at /home/software/cp2k/src/start/cp2k_runs.F:997
#25  0x4fdf33 in cp2k
        at /home/software/cp2k/src/start/cp2k.F:379
#26  0x4d613c in main
        at /home/software/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.
--------------------------------------------------------------------------
请问这是哪方面的问题呢？是编译过程中的问题吗？我该怎么解决？
inp、cif文件和日志文件如下

shibanfish

好的，谢谢卢老师！我回头再找咱们公社的帖子并按照帖子重新安装CP2K

sobereva

输入文件没大问题，应当是运行环境或编译的问题

注意对Ce用Ueff=7eV，对于CP2K而言太大了，这事在北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/KFP）里我也专门说过，看下面的幻灯片。CP2K基于GTH赝势基组计算切勿随便套用平面波程序的Ueff。并且建议用CSVR热浴而不要用NOSE