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sjjnew101

铁虫 (小有名气)

应助: 2 (幼儿园)
金币: 525
帖子: 174
在线: 57.5小时
虫号: 579260

[交流] 【求助】这是什么错误？

我交作业显示这样的错误：Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000004d64, rsp 0000007fbfffcc48, rbp 0000007fbfffd220
rsi 000000000000000b, rdi 0000000000004d64, r8  0000002a9557ff40
r9  0000000000000000, r10 0000007fbfffcb01, r11 0000000000000206
r12 0000000000000000, r13 0000000000000000, r14 0000007fbfffd268
r15 000000000000001e
  --- traceback not available
请问这是怎么回事？
我的输入文件是这样的：%chk=aaa.chk
%mem=1024mb
%nproc=2
#p B3LYP/6-31G* opt test

Title Card Required

0 1
N                0.00000000 0.00000000 0.00000000
C                2.50193755 0.00000000 0.00000000
C                2.29778583 2.78260112 0.00000000
C                3.65591580 0.78404221 -0.00468148
H                2.58248983 -1.09664960 -0.00008924
C                3.55404497 2.17514225 -0.00482045
H                2.21748808 3.87934569 -0.00036601
C                -1.14781514 3.35716074 0.29099992
C                -2.53775521 3.26801622 0.36408612
H                -0.65917934 4.34231361 0.28867720
C                -2.38723680 0.85748948 0.29594262
C                -3.15763841 2.01813156 0.36622397
H                -2.87562821 -0.12770057 0.29779635
H                -4.25352432 1.94807849 0.42340318
C                1.15515601 1.99054544 -0.01251550
C                1.31516255 0.65441172 -0.05470613
C                -0.36266304 2.23550711 0.07591022
C                -1.04084595 1.03476697 0.08244409
C                -2.71030113 5.82568352 0.47383922
N                -3.34969622 4.49115090 0.43887481
C                8.30713727 2.39111292 -0.24631145
C                6.05256932 0.75354800 -0.10541658
C                8.44499901 1.00513725 -0.33164672
C                7.31779195 0.18662769 -0.26105380
C                7.14384558 2.93589833 -0.12908295
C                6.02535505 2.18649732 -0.13261954
C                7.47471160 5.59191570 0.13835703
C                6.74657196 6.77569339 0.25542436
H                8.56974413 5.62677705 0.04356797
C                4.69635433 5.50308065 0.37791098
C                5.35724103 6.73139970 0.37487759
C                5.30037444 4.45655896 0.05574075
C                6.67672428 4.39831245 -0.00766363
C                -5.65843911 3.66267793 0.64547115
C                -6.44274713 6.33843129 0.74035823
C                -7.01204552 3.99030730 0.72804590
C                -7.40416850 5.32803758 0.77564212
C                -5.17336301 5.98364565 0.63439695
C                -4.80275966 4.67621276 0.56240107
C                -3.92104071 8.17609874 0.14677802
C                -2.73649788 8.86520596 -0.11487247
H                -4.88193935 8.71066985 0.13455866
C                -1.46025323 8.18852097 -0.10352996
C                -1.43800142 6.57720218 0.21578273
H                -0.50721956 8.69867668 -0.30501691
H                -0.56494955 5.90987396 0.25968840
C                -4.00982150 6.62707404 0.46905210
H                -6.72406941 7.36921423 0.79731701
H                -5.32566500 2.64574629 0.64885237
H                -7.74938816 3.21538371 0.75486458
H                4.79870340 7.63967502 0.46416165
H                3.66474699 5.45589469 0.65801773
H                5.16947594 0.16347107 0.02441143
H                7.42345649 -0.87614308 -0.32627095
H                9.17884430 3.01077851 -0.27858252
C                7.47573110 8.13212537 0.25103838
C                9.84154507 0.37932554 -0.50374781
C                -2.77510003 10.37380486 -0.42185654
C                -8.89830030 5.68969884 0.86713684
C                7.74698534 8.57380337 1.70119067
C                6.59742502 9.18480007 -0.45042750
C                8.81194210 7.99420463 -0.50203402
C                10.83288938 1.06473310 0.45492468
C                10.31519452 0.57255674 -1.95630346
C                9.77309739 -1.12512493 -0.18196575
C                -1.65390112 11.08523218 0.35813330
C                -2.57046664 10.59576593 -1.93197523
C                -4.13953449 10.94901536 0.00128822
C                -9.64878197 5.07804755 -0.33046909
C                -9.48222556 5.13147511 2.17824993
C                -9.05802517 7.22123514 0.84512439
H                11.28746735 0.14178311 -2.07470793
H                9.62886106 0.09240888 -2.62211456
H                10.35834923 1.61773626 -2.18133110
H                10.45878633 -1.35259625 0.60732981
H                8.77986534 -1.37957866 0.12404633
H                10.03308269 -1.68849989 -1.05369753
H                11.15052990 1.99568500 0.03381536
H                11.68266654 0.43136243 0.60196337
H                10.35426288 1.24337659 1.39508593
H                9.54668994 8.62192102 -0.04266734
H                9.13897648 6.97609249 -0.46466837
H                8.67856623 8.28877233 -1.52200497
H                7.22244615 9.91990166 -0.91289288
H                5.99599741 8.70797723 -1.19596409
H                5.96357986 9.65792518 0.27019233
H                7.83147870 9.63977452 1.73948422
H                6.93918583 8.25732082 2.32744840
H                8.65876034 8.13119496 2.04421274
H                -2.00775736 12.03303585 0.70649229
H                -1.36383180 10.48362578 1.19409354
H                -0.81109937 11.23333833 -0.28424492
H                -4.29014880 11.89596977 -0.47357247
H                -4.91717419 10.27516960 -0.29215407
H                -4.15929662 11.07556597 1.06359439
H                -1.85989683 11.38118859 -2.08396799
H                -2.20663539 9.69422406 -2.37890821
H                -3.50268735 10.86610484 -2.38228781
H                -9.55701598 5.72558746 -1.17732862
H                -9.22799018 4.12258028 -0.56481195
H             -10.68277831 4.96099639 -0.08136952
H             -10.53354408 5.32758552 2.21245652
H                -9.31475572 4.07557649 2.22220409
H                -8.21805588 7.67442594 1.32882852
H                -9.95570644 7.49364998 1.35976844
H                -9.11129087 7.55974886 -0.16851816
H                -9.00409120 5.60340656 3.01105737
H                4.61917433 0.31818722 -0.00816557
C                0.85096478 -2.39335855 0.02281343
C                0.59682215 -3.76182937 -0.07676408
C                -1.49468248 -1.93245733 -0.32869241
C                -0.70287668 -4.21506311 -0.30237242
C                -1.74866549 -3.30031367 -0.42874140
C                -0.19088043 -1.47152914 -0.10160792
H                -2.29820760 -1.23257028 -0.42567439
H                -2.74556798 -3.64805610 -0.60240954
H                1.84906271 -2.04850043 0.19536314
H                1.39890182 -4.46341067 0.01994103
N                -0.87178183 -5.66875147 -0.45971219
C                1.62659771 -8.33973495 -0.50424216
C                1.08548624 -7.05464872 -0.55872422
C                0.78405611 -9.44802518 -0.41848988
C                -0.59956152 -9.27181615 -0.38746549
C                -0.30433379 -6.87776684 -0.52655203
C                -1.14294513 -7.98118890 -0.44166434
C                -3.85369254 -7.69580803 -0.80287820
C                -3.36089078 -4.95151649 -0.70012958
C                -4.90715400 -6.79229761 -0.94229129
C                -4.66067030 -5.42005819 -0.89055961
C                -2.30251994 -5.85926564 -0.55954293
C                -2.54776332 -7.22519543 -0.61053835
H                1.73166862 -6.20438520 -0.62505885
H                2.68775200 -8.47492142 -0.52824607
H                -1.24584080  -10.12209561 -0.32228930
H                -3.17182775 -3.89906527 -0.66137925
H                -5.46890760 -4.72700383 -0.99699333
H                -4.04266815 -8.74823165 -0.84278751
C                1.38114782  -10.86627374 -0.35805388
C                -6.34229674 -7.30943954 -1.15331153
C                1.49099305  -11.31482520 1.11107362
C                2.78124075  -10.86155630 -0.99939430
C                0.46830138  -11.84068827 -1.12540497
C                -6.54933369 -8.59747206 -0.33495468
C                -7.34719004 -6.23896372 -0.68869234
C                -6.56550924 -7.60902477 -2.64730780
H                2.19566286  -10.69267085 1.62221393
H                1.81975637  -12.33233323 1.14970121
H                0.53388095  -11.23112741 1.58206312
H                2.93380850 -9.93701306 -1.51596266
H                2.85927701  -11.67388303 -1.69144605
H                3.52342860  -10.97049512 -0.23638084
H                -0.40221795  -11.32030504 -1.46642902
H                0.17500883  -12.63998089 -0.47732257
H                0.99786279  -12.23880716 -1.96562283
H                -6.60279543 -6.68981220 -3.19371240
H                -7.48874622 -8.13544678 -2.77145830
H                -5.76007527 -8.20996871 -3.01478909
H                -5.66294588 -8.81044136 0.22527807
H                -6.75666896 -9.41160140 -0.99760504
H                -7.37223657 -8.46530511 0.33606152
H                -6.82805775 -5.46965759 -0.15617968
H                -8.07541945 -6.68829593 -0.04628867
H                -7.83629798 -5.81516549 -1.54078886
N                4.84823228 3.05995313 -0.02145780



高手请指教，好几次了，都不知道原因。

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1楼2010-12-07 08:33:07

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heyo_123

至尊木虫 (职业作家)

引用回帖:

Originally posted by sjjnew101 at 2010-12-07 08:33:07:
我交作业显示这样的错误：Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000004d64, rsp 0000007fbfffcc48, rbp 0000007fbfffd220
r ...

1.初始结构太差，建议改改，
2.分子这么大，内存设小了。