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: 5 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: 5 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: 7)
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作者Author: shibanfish 时间: 5 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作者Author: shibanfish 时间: 前天 18:21 本帖最后由 shibanfish 于 2025-8-12 18:24 编辑
各位老师好，软件安装的问题解决了，但任务跑到一半时自动终止了，还报了如下错误。
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 26 x 23 x 23 18925504 0.0% 100.0% 0.0%
flops 26 x 25 x 25 22360000 0.0% 100.0% 0.0%
flops 13 x 23 x 23 79002976 0.0% 100.0% 0.0%
flops 13 x 25 x 25 93340000 0.0% 100.0% 0.0%
flops 42 x 23 x 23 102380544 0.0% 100.0% 0.0%
flops 42 x 25 x 25 120960000 0.0% 100.0% 0.0%
flops 26 x 32 x 32 5275385856 0.0% 100.0% 0.0%
flops 13 x 32 x 32 22021668864 0.0% 100.0% 0.0%
flops 26 x 23 x 26 24895986232 0.0% 100.0% 0.0%
flops 26 x 25 x 26 26123411600 0.0% 100.0% 0.0%
flops 42 x 32 x 32 28538044416 0.0% 100.0% 0.0%
flops 26 x 26 x 119 29070209168 0.0% 100.0% 0.0%
flops 26 x 26 x 121 29558784112 0.0% 100.0% 0.0%
flops 26 x 23 x 13 33896101512 0.0% 100.0% 0.0%
flops 13 x 23 x 26 33896101512 0.0% 100.0% 0.0%
flops 26 x 25 x 13 35571103100 0.0% 100.0% 0.0%
flops 13 x 25 x 26 35571103100 0.0% 100.0% 0.0%
flops 26 x 13 x 119 38507336140 0.0% 100.0% 0.0%
flops 13 x 26 x 119 38872873676 0.0% 100.0% 0.0%
flops 26 x 13 x 121 39154518260 0.0% 100.0% 0.0%
flops 13 x 26 x 121 39526199284 0.0% 100.0% 0.0%
flops 599 x 247 x 119 44297720012 0.0% 100.0% 0.0%
flops 601 x 249 x 121 45377467674 0.0% 100.0% 0.0%
flops 599 x 256 x 119 91823613952 0.0% 100.0% 0.0%
flops 601 x 256 x 121 93306278912 0.0% 100.0% 0.0%
flops 576 x 247 x 119 127790417664 0.0% 100.0% 0.0%
flops 26 x 23 x 42 128860149600 0.0% 100.0% 0.0%
flops 42 x 23 x 26 128860149600 0.0% 100.0% 0.0%
flops 576 x 249 x 121 130469657472 0.0% 100.0% 0.0%
flops 2948 x 247 x 119 134828277584 0.0% 100.0% 0.0%
flops 2955 x 247 x 119 135148426140 0.0% 100.0% 0.0%
flops 26 x 25 x 42 135213351000 0.0% 100.0% 0.0%
flops 42 x 25 x 26 135213351000 0.0% 100.0% 0.0%
flops 2948 x 249 x 121 138204374352 0.0% 100.0% 0.0%
flops 2955 x 249 x 121 138532539420 0.0% 100.0% 0.0%
flops 13 x 23 x 13 144713499762 0.0% 100.0% 0.0%
flops 26 x 42 x 119 146902835352 0.0% 100.0% 0.0%
flops 42 x 26 x 119 147189240744 0.0% 100.0% 0.0%
flops 26 x 42 x 121 149371790568 0.0% 100.0% 0.0%
flops 42 x 26 x 121 149663009496 0.0% 100.0% 0.0%
flops 13 x 25 x 13 151845502900 0.0% 100.0% 0.0%
flops 13 x 13 x 119 166509507164 0.0% 100.0% 0.0%
flops 13 x 13 x 121 169307986276 0.0% 100.0% 0.0%
flops 599 x 247 x 96 250151830656 0.0% 100.0% 0.0%
flops 601 x 249 x 96 252013704768 0.0% 100.0% 0.0%
flops 576 x 256 x 119 264893497344 0.0% 100.0% 0.0%
flops 576 x 256 x 121 268274958336 0.0% 100.0% 0.0%
flops 2965 x 247 x 119 271211562440 0.0% 100.0% 0.0%
flops 2965 x 249 x 121 278002693320 0.0% 100.0% 0.0%
flops 2948 x 256 x 119 279482097664 0.0% 100.0% 0.0%
flops 2955 x 256 x 119 280145725440 0.0% 100.0% 0.0%
flops 599 x 224 x 119 281209817728 0.0% 100.0% 0.0%
flops 2948 x 256 x 121 284179275776 0.0% 100.0% 0.0%
flops 2955 x 256 x 121 284854056960 0.0% 100.0% 0.0%
flops 601 x 224 x 121 285750479168 0.0% 100.0% 0.0%
flops 26 x 26 x 96 328322362368 0.0% 100.0% 0.0%
flops 599 x 247 x 596 334378514496 0.0% 100.0% 0.0%
flops 601 x 249 x 596 338211528768 0.0% 100.0% 0.0%
flops 26 x 13 x 96 434906384640 0.0% 100.0% 0.0%
flops 13 x 26 x 96 439034808576 0.0% 100.0% 0.0%
flops 2948 x 247 x 596 463491682368 0.0% 100.0% 0.0%
flops 2955 x 247 x 596 464592239280 0.0% 100.0% 0.0%
flops 2948 x 249 x 596 467244651456 0.0% 100.0% 0.0%
flops 2955 x 249 x 596 468354119760 0.0% 100.0% 0.0%
flops 601 x 256 x 96 518196854784 0.0% 100.0% 0.0%
flops 599 x 256 x 96 518533349376 0.0% 100.0% 0.0%
flops 42 x 23 x 13 525398414268 0.0% 100.0% 0.0%
flops 13 x 23 x 42 525398414268 0.0% 100.0% 0.0%
flops 42 x 25 x 13 551288829000 0.0% 100.0% 0.0%
flops 13 x 25 x 42 551288829000 0.0% 100.0% 0.0%
flops 2965 x 256 x 119 562187530240 0.0% 100.0% 0.0%
flops 599 x 247 x 606 566648153760 0.0% 100.0% 0.0%
flops 2965 x 256 x 121 571636060160 0.0% 100.0% 0.0%
flops 599 x 247 x 128 571775612928 0.0% 100.0% 0.0%
flops 601 x 249 x 606 573143698080 0.0% 100.0% 0.0%
flops 601 x 249 x 128 576031325184 0.0% 100.0% 0.0%
flops 13 x 42 x 119 595324794792 0.0% 100.0% 0.0%
flops 42 x 13 x 119 603708649908 0.0% 100.0% 0.0%
flops 13 x 42 x 121 605330253528 0.0% 100.0% 0.0%
flops 42 x 13 x 121 613855013772 0.0% 100.0% 0.0%
flops 599 x 256 x 596 693124694016 0.0% 100.0% 0.0%
flops 601 x 256 x 596 695438966784 0.0% 100.0% 0.0%
flops 576 x 247 x 96 721640005632 0.0% 100.0% 0.0%
flops 576 x 249 x 96 724591816704 0.0% 100.0% 0.0%
flops 42 x 23 x 42 728566659072 0.0% 100.0% 0.0%
flops 26 x 26 x 128 750451113984 0.0% 100.0% 0.0%
flops 2948 x 247 x 96 761383214592 0.0% 100.0% 0.0%
flops 2955 x 247 x 96 763191112320 0.0% 100.0% 0.0%
flops 42 x 25 x 42 764486553600 0.0% 100.0% 0.0%
flops 2948 x 249 x 96 767548260864 0.0% 100.0% 0.0%
flops 2955 x 249 x 96 769370797440 0.0% 100.0% 0.0%
flops 2948 x 247 x 606 785447314080 0.0% 100.0% 0.0%
flops 2955 x 247 x 606 787312351800 0.0% 100.0% 0.0%
flops 2948 x 249 x 606 791807211360 0.0% 100.0% 0.0%
flops 2955 x 249 x 606 793687350600 0.0% 100.0% 0.0%
flops 576 x 224 x 119 811236335616 0.0% 100.0% 0.0%
flops 576 x 224 x 121 821592059904 0.0% 100.0% 0.0%
flops 42 x 42 x 119 837161801280 0.0% 100.0% 0.0%
flops 42 x 42 x 121 851231747520 0.0% 100.0% 0.0%
flops 2948 x 224 x 119 855913924096 0.0% 100.0% 0.0%
flops 2955 x 224 x 119 857946284160 0.0% 100.0% 0.0%
flops 2948 x 224 x 121 870299032064 0.0% 100.0% 0.0%
flops 2955 x 224 x 121 872365549440 0.0% 100.0% 0.0%
flops 2965 x 247 x 596 932328926880 0.0% 100.0% 0.0%
flops 2965 x 249 x 596 939878148960 0.0% 100.0% 0.0%
flops 576 x 247 x 596 964617818112 0.0% 100.0% 0.0%
flops 576 x 249 x 596 972428488704 0.0% 100.0% 0.0%
flops 599 x 247 x 580 976205730240 0.0% 100.0% 0.0%
flops 601 x 249 x 580 987396073920 0.0% 100.0% 0.0%
flops 26 x 13 x 128 994071736320 0.0% 100.0% 0.0%
flops 13 x 26 x 128 1003508133888 0.0% 100.0% 0.0%
flops 599 x 256 x 606 1174590504960 0.0% 100.0% 0.0%
flops 601 x 256 x 606 1178512343040 0.0% 100.0% 0.0%
flops 601 x 256 x 128 1184449953792 0.0% 100.0% 0.0%
flops 599 x 256 x 128 1185219084288 0.0% 100.0% 0.0%
flops 2948 x 247 x 580 1353146857920 0.0% 100.0% 0.0%
flops 2955 x 247 x 580 1356359893200 0.0% 100.0% 0.0%
flops 2948 x 249 x 580 1364103512640 0.0% 100.0% 0.0%
flops 2955 x 249 x 580 1367342564400 0.0% 100.0% 0.0%
flops 2965 x 247 x 96 1531547646720 0.0% 100.0% 0.0%
flops 2965 x 249 x 96 1543948842240 0.0% 100.0% 0.0%
flops 2965 x 247 x 606 1579953382800 0.0% 100.0% 0.0%
flops 601 x 224 x 96 1586977867776 0.0% 100.0% 0.0%
flops 599 x 224 x 96 1588008382464 0.0% 100.0% 0.0%
flops 2965 x 249 x 606 1592746527600 0.0% 100.0% 0.0%
flops 576 x 247 x 606 1634671134720 0.0% 100.0% 0.0%
flops 576 x 249 x 606 1647907338240 0.0% 100.0% 0.0%
flops 576 x 247 x 128 1649462870016 0.0% 100.0% 0.0%
flops 576 x 249 x 128 1656209866752 0.0% 100.0% 0.0%
flops 26 x 42 x 96 1659137905152 0.0% 100.0% 0.0%
flops 42 x 26 x 96 1662372601344 0.0% 100.0% 0.0%
flops 2965 x 224 x 119 1721699311360 0.0% 100.0% 0.0%
flops 2948 x 247 x 128 1740304490496 0.0% 100.0% 0.0%
flops 2955 x 247 x 128 1744436828160 0.0% 100.0% 0.0%
flops 2965 x 224 x 121 1750635434240 0.0% 100.0% 0.0%
flops 2948 x 249 x 128 1754396024832 0.0% 100.0% 0.0%
flops 2955 x 249 x 128 1758561822720 0.0% 100.0% 0.0%
flops 13 x 13 x 96 1880577963264 0.0% 100.0% 0.0%
flops 2948 x 256 x 596 1921520173056 0.0% 100.0% 0.0%
flops 2955 x 256 x 596 1926082805760 0.0% 100.0% 0.0%
flops 599 x 256 x 580 2023551959040 0.0% 100.0% 0.0%
flops 601 x 256 x 580 2030308392960 0.0% 100.0% 0.0%
flops 599 x 224 x 596 2122694375424 0.0% 100.0% 0.0%
flops 601 x 224 x 596 2129781835776 0.0% 100.0% 0.0%
flops 2965 x 247 x 580 2721899887200 0.0% 100.0% 0.0%
flops 2965 x 249 x 580 2743939562400 0.0% 100.0% 0.0%
flops 576 x 247 x 580 2816166113280 0.0% 100.0% 0.0%
flops 576 x 249 x 580 2838969077760 0.0% 100.0% 0.0%
flops 576 x 256 x 96 2985792897024 0.0% 100.0% 0.0%
flops 2948 x 256 x 96 3156503691264 0.0% 100.0% 0.0%
flops 2955 x 256 x 96 3163998781440 0.0% 100.0% 0.0%
flops 2948 x 256 x 606 3256267407360 0.0% 100.0% 0.0%
flops 2955 x 256 x 606 3263999385600 0.0% 100.0% 0.0%
flops 2965 x 247 x 128 3500680335360 0.0% 100.0% 0.0%
flops 2965 x 249 x 128 3529025925120 0.0% 100.0% 0.0%
flops 599 x 224 x 606 3597183421440 0.0% 100.0% 0.0%
flops 601 x 224 x 606 3609194050560 0.0% 100.0% 0.0%
flops 601 x 224 x 128 3627377983488 0.0% 100.0% 0.0%
flops 599 x 224 x 128 3629733445632 0.0% 100.0% 0.0%
flops 26 x 42 x 128 3792315211776 0.0% 100.0% 0.0%
flops 42 x 26 x 128 3799708803072 0.0% 100.0% 0.0%
flops 2965 x 256 x 596 3865201704960 0.0% 100.0% 0.0%
flops 576 x 256 x 596 3999063343104 0.0% 100.0% 0.0%
flops 13 x 13 x 128 4298463916032 0.0% 100.0% 0.0%
flops 26 x 32 x 26 4901461972992 0.0% 100.0% 0.0%
flops 2948 x 256 x 580 5609807216640 0.0% 100.0% 0.0%
flops 2955 x 256 x 580 5623127654400 0.0% 100.0% 0.0%
flops 2948 x 224 x 596 5884655529984 0.0% 100.0% 0.0%
flops 2955 x 224 x 596 5898628592640 0.0% 100.0% 0.0%
flops 599 x 224 x 580 6197127874560 0.0% 100.0% 0.0%
flops 601 x 224 x 580 6217819453440 0.0% 100.0% 0.0%
flops 2965 x 256 x 96 6349412106240 0.0% 100.0% 0.0%
flops 2965 x 256 x 606 6550090137600 0.0% 100.0% 0.0%
flops 26 x 32 x 13 6673737987072 0.0% 100.0% 0.0%
flops 13 x 32 x 26 6673737987072 0.0% 100.0% 0.0%
flops 13 x 42 x 96 6723668270592 0.0% 100.0% 0.0%
flops 576 x 256 x 606 6776936202240 0.0% 100.0% 0.0%
flops 42 x 13 x 96 6818356516608 0.0% 100.0% 0.0%
flops 576 x 256 x 128 6824669478912 0.0% 100.0% 0.0%
flops 2948 x 256 x 128 7214865580032 0.0% 100.0% 0.0%
flops 2955 x 256 x 128 7231997214720 0.0% 100.0% 0.0%
flops 576 x 224 x 96 9143990747136 0.0% 100.0% 0.0%
flops 42 x 42 x 96 9455003873280 0.0% 100.0% 0.0%
flops 2948 x 224 x 96 9666792554496 0.0% 100.0% 0.0%
flops 2955 x 224 x 96 9689746268160 0.0% 100.0% 0.0%
flops 2948 x 224 x 606 9972318935040 0.0% 100.0% 0.0%
flops 2955 x 224 x 606 9995998118400 0.0% 100.0% 0.0%
flops 2965 x 256 x 580 11284313702400 0.0% 100.0% 0.0%
flops 576 x 256 x 580 11675117813760 0.0% 100.0% 0.0%
flops 2965 x 224 x 596 11837180221440 0.0% 100.0% 0.0%
flops 576 x 224 x 596 12247131488256 0.0% 100.0% 0.0%
flops 2965 x 256 x 128 14512941957120 0.0% 100.0% 0.0%
flops 13 x 42 x 128 15368384618496 0.0% 100.0% 0.0%
flops 42 x 13 x 128 15584814895104 0.0% 100.0% 0.0%
flops 2948 x 224 x 580 17180034600960 0.0% 100.0% 0.0%
flops 2955 x 224 x 580 17220828441600 0.0% 100.0% 0.0%
flops 2965 x 224 x 96 19445074575360 0.0% 100.0% 0.0%
flops 2965 x 224 x 606 20059651046400 0.0% 100.0% 0.0%
flops 576 x 224 x 606 20754367119360 0.0% 100.0% 0.0%
flops 576 x 224 x 128 20900550279168 0.0% 100.0% 0.0%
flops 42 x 42 x 128 21611437424640 0.0% 100.0% 0.0%
flops 2948 x 224 x 128 22095525838848 0.0% 100.0% 0.0%
flops 2955 x 224 x 128 22147991470080 0.0% 100.0% 0.0%
flops 26 x 32 x 42 25369687848960 0.0% 100.0% 0.0%
flops 42 x 32 x 26 25369687848960 0.0% 100.0% 0.0%
flops 13 x 32 x 13 28490599088640 0.0% 100.0% 0.0%
flops 2965 x 224 x 580 34558210713600 0.0% 100.0% 0.0%
flops 576 x 224 x 580 35755048304640 0.0% 100.0% 0.0%
flops 2965 x 224 x 128 44445884743680 0.0% 100.0% 0.0%
flops 13 x 32 x 42 103437993544704 0.0% 100.0% 0.0%
flops 42 x 32 x 13 103437993544704 0.0% 100.0% 0.0%
flops 42 x 32 x 42 143438453932032 0.0% 100.0% 0.0%
flops inhomo. stacks 60865288890336 100.0% 0.0% 0.0%
flops total 1.212574E+15 5.0% 95.0% 0.0%
flops max/rank 33.334144E+12 5.1% 94.9% 0.0%
matmuls inhomo. stacks 194400 100.0% 0.0% 0.0%
matmuls total 12149101842 0.0% 100.0% 0.0%
number of processed stacks 23432110 0.8% 99.2% 0.0%
average stack size 1.0 522.8 0.0
marketing flops 1.469149E+15
-------------------------------------------------------------------------------
# multiplications 6984
max memory usage/rank 1.880539E+09
# max total images/rank 5
# max 3D layers 1
# MPI messages exchanged 9218880
MPI messages size (bytes):
total size 20.395751E+12
min size 0.000000E+00
max size 14.445480E+06
average size 2.212389E+06
MPI breakdown and total messages size (bytes):
size <= 128 59520 0
128 < size <= 8192 0 0
8192 < size <= 32768 1920 57066240
32768 < size <= 131072 0 0
131072 < size <= 4194304 8288400 9809335504920
4194304 < size <= 16777216 869040 10585760947272
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:291 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 40 Suggested: 36 81 ***
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
6 collocate ortho CPU 138045000 25.74%
6 integrate ortho CPU 126804236 23.65%
8 collocate ortho CPU 72346874 13.49%
8 integrate ortho CPU 67250118 12.54%
4 collocate ortho CPU 39170382 7.30%
4 integrate ortho CPU 35839838 6.68%
7 integrate ortho CPU 22868070 4.26%
7 collocate ortho CPU 13042000 2.43%
5 integrate ortho CPU 8576182 1.60%
5 collocate ortho CPU 5967568 1.11%
9 integrate ortho CPU 5715870 1.07%
0 collocate general CPU 327600 0.06%
1 integrate general CPU 305760 0.06%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1770
请问这是出了什么问题？我该如何解决