标题: 如何解决CP2K任务运行过程中突然中止的问题 [打印本页] 作者Author: shibanfish 时间: 3 day ago 标题: 如何解决CP2K任务运行过程中突然中止的问题 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
作者Author: sobereva 时间: 3 day ago
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 (, 下载次数 Times of downloads: 1)
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作者Author: shibanfish 时间: 3 day ago
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