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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: 2025-8-9 10:20
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: 2025-8-9 14:28
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: 30)

作者
Author: shibanfish 时间: 2025-8-9 17:21
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: 2025-8-12 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    ***

-------------------------------------------------------------------------------
-                                                                            -
-                   DBCSR MESSAGE PASSING PERFORMANCE                   -
-                                                                            -
-------------------------------------------------------------------------------
ROUTINE          CALLS    AVE VOLUME [Bytes]
MP_Bcast             213                   12.
MP_Allreduce       37327                   53.
MP_Alltoall       26783                859060.
MP_ISend          526854             1049170.
MP_IRecv          521416             1050537.
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
-                                                                            -
-                               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

作者
Author: shibanfish 时间: 2025-8-15 11:07
各位老师好，之前的问题已经解决了，只需要在提交脚本里加入如下参数就可以了
export DBCSR_MM_DENSE=1
export OMP_PLACES=cores
export OMP_PROC_BIND=true
当输出日志文件开头的DBCSR输出变成
DBCSR | Use multiplication densification T(E)
跑任务的时候就不会有上述报错了
另外，我在用CP2K跑Pt团簇吸附在CeO2(100)表面的结构优化的时候四个收敛限一直在振荡，我想请各位老师看一下我的结构模型有没有问题，以及输入文件有没有问题，有问题的话我应该怎样修改呢？

作者
Author: spinel 时间: 2025-8-15 12:57

shibanfish 发表于 2025-8-15 11:07
各位老师好，之前的问题已经解决了，只需要在提交脚本里加入如下参数就可以了
export DBCSR_MM_DENSE=1
e ...

感觉建模是不是有点问题，Pt和CeO2离得太近了吧

作者
Author: shibanfish 时间: 2025-8-15 14:28
Pt和CeO2离得太近了？那么它们之间的距离应该多远？有什么判断标准？

作者
Author: shibanfish 时间: 2025-9-15 09:19
本帖最后由 shibanfish 于 2025-9-15 09:37 编辑

各位老师好，我最近在做CeO2(111)表面的优化，但是它优化了140多步了还是没有收敛(不是SCF)，下面是我的CeO2(111)表面和CeO2(111)表面带一个氧空位的输入文件，麻烦各位老师看一下问题在哪里

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