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[交流] 【求助】Molpro MP2 Too many records 错误

算MP2

Input

geomtyp=xyz
geometry={

geometry
}
{Uhf,
wf,nelec=51,sym=2,spin=3,charge=-1
occ , 20, 7
open, 19.1, 20.1, 7.2
maxit, 300 }

UMP2
optg
-----------------------——————————————————————

output

Molecular orbital dump at record       2200.2

Initial alpha occupation  20 7
Initial beta  occupation  18 6

ITERATION DDIFF       GRAD          ENERGY       2-EL.EN.          DIPOLE MOMENTS       DIIS
1    0.000D+00    0.000D+00    -273.45854931 744.222840 -3.26892 -1.16599 0.00000 0
2    0.132D-01    0.487D-02    -273.56430296 731.596588 -2.45430 3.46897 0.00000 1
3    0.664D-02    0.425D-02    -273.73111474 733.546179 -2.20969 -0.47227 0.00000 2
4    0.191D-02    0.131D-02    -273.75359361 734.026636 -2.12616 0.65131 0.00000 3
5    0.185D-02    0.533D-03    -273.77500320 733.567397 -2.23643 0.31608 0.00000 4
6    0.137D-02    0.583D-03    -273.79245554 732.865543 -1.86557 0.32072 0.00000 5
7    0.130D-02    0.462D-03    -273.81111779 732.581836 -1.83347 0.34706 0.00000 6
8    0.674D-04    0.440D-03    -273.81207065 732.576947 -1.83000 0.33812 0.00000 7
9    0.156D-02    0.440D-03    -273.79130842 732.952082 -1.85047 0.40774 0.00000 8
10    0.149D-02    0.383D-03    -273.78072893 732.785657 -1.99229 0.37813 0.00000 9
11    0.199D-02    0.378D-03    -273.78805496 732.598451 -1.85786 0.34427 0.00000 9
12    0.132D-02    0.295D-03    -273.79327118 732.457036 -1.77542 0.36879 0.00000 9
13    0.138D-02    0.239D-03    -273.79954173 732.270414 -1.71002 0.39938 0.00000 9
14    0.619D-03    0.212D-03    -273.80326793 732.184371 -1.67032 0.42461 0.00000 9
15    0.343D-03    0.208D-03    -273.80554514 732.142391 -1.65016 0.43720 0.00000 9
16    0.379D-04    0.207D-03    -273.80557355 732.152769 -1.65996 0.44734 0.00000 9
17    0.148D-03    0.208D-03    -273.80524456 732.171639 -1.67712 0.46142 0.00000 9
18    0.581D-03    0.216D-03    -273.80630650 732.244042 -1.61741 0.32692 0.00000 9
19    0.624D-03    0.209D-03    -273.80991786 732.085251 -1.60961 0.24006 0.00000 9
20    0.158D-03    0.240D-03    -273.80945893 732.047452 -1.60421 0.24523 0.00000 9
21    0.453D-03    0.247D-03    -273.80765729 732.029933 -1.58581 0.33695 0.00000 9
22    0.525D-03    0.214D-03    -273.80936719 731.949986 -1.55435 0.32694 0.00000 9
23    0.395D-03    0.220D-03    -273.80942281 731.989528 -1.53159 0.30701 0.00000 9
24    0.737D-03    0.195D-03    -273.81374263 731.828320 -1.48106 0.30169 0.00000 9
25    0.687D-03    0.208D-03    -273.81765529 731.829664 -1.42737 0.34413 0.00000 9
26    0.117D-02    0.188D-03    -273.82313271 731.745993 -1.40106 0.39486 0.00000 9
27    0.137D-02    0.182D-03    -273.82969968 731.739820 -1.26558 0.40586 0.00000 9
28    0.952D-03    0.152D-03    -273.83240895 731.757149 -1.23014 0.47189 0.00000 9
29    0.618D-03    0.157D-03    -273.83484202 731.780979 -1.15802 0.49021 0.00000 9
30    0.750D-03    0.137D-03    -273.83757827 731.688037 -1.06986 0.52184 0.00000 9
31    0.580D-03    0.139D-03    -273.83917957 731.695784 -1.01854 0.51425 0.00000 9
32    0.636D-04    0.135D-03    -273.83912948 731.690232 -1.02731 0.49785 0.00000 9
33    0.271D-03    0.125D-03    -273.83977334 731.722896 -0.98854 0.51589 0.00000 9
34    0.949D-03    0.125D-03    -273.83822522 731.615812 -1.02623 0.50017 0.00000 9
35    0.418D-03    0.103D-03    -273.83859318 731.657935 -1.01163 0.50075 0.00000 9
36    0.279D-03    0.966D-04    -273.83915493 731.653625 -1.00466 0.48525 0.00000 9
37    0.205D-03    0.883D-04    -273.83951025 731.698867 -1.01683 0.47736 0.00000 9
38    0.388D-03    0.897D-04    -273.84083495 731.703435 -0.98123 0.47256 0.00000 9
39    0.412D-03    0.928D-04    -273.84218317 731.740132 -0.99671 0.42407 0.00000 9
40    0.141D-03    0.860D-04    -273.84268221 731.739161 -0.99214 0.41499 0.00000 9
41    0.293D-03    0.874D-04    -273.84182710 731.737124 -1.00665 0.42016 0.00000 9
42    0.302D-03    0.824D-04    -273.84164024 731.733891 -1.04346 0.36987 0.00000 9
43    0.145D-03    0.905D-04    -273.84136444 731.744060 -1.04339 0.38210 0.00000 9
44    0.610D-03    0.801D-04    -273.84103761 731.806171 -1.08130 0.34233 0.00000 9
45    0.682D-03    0.770D-04    -273.84079668 731.825604 -1.13171 0.29706 0.00000 9
46    0.216D-03    0.748D-04    -273.84078667 731.835954 -1.14063 0.27359 0.00000 9
47    0.902D-04    0.747D-04    -273.84068200 731.838724 -1.14583 0.26939 0.00000 9
48    0.174D-03    0.738D-04    -273.84081861 731.833400 -1.14484 0.24821 0.00000 9
49    0.934D-04    0.731D-04    -273.84066966 731.830628 -1.14592 0.24142 0.00000 9
50    0.343D-03    0.742D-04    -273.84174616 731.793748 -1.12334 0.16530 0.00000 9
51    0.155D-03    0.852D-04    -273.84218533 731.802916 -1.11678 0.16915 0.00000 9
52    0.409D-03    0.773D-04    -273.84355441 731.817253 -1.09604 0.15048 0.00000 9
53    0.610D-04    0.738D-04    -273.84358239 731.821294 -1.08791 0.14673 0.00000 9
54    0.380D-03    0.739D-04    -273.84296725 731.804361 -1.08705 0.19644 0.00000 9
55    0.265D-03    0.717D-04    -273.84272718 731.817187 -1.08040 0.22524 0.00000 9
56    0.135D-03    0.733D-04    -273.84236163 731.807615 -1.08308 0.22928 0.00000 9
57    0.484D-03    0.716D-04    -273.84090684 731.839975 -1.13229 0.24880 0.00000 9
58    0.201D-03    0.711D-04    -273.84049142 731.839466 -1.14965 0.24496 0.00000 9
59    0.448D-03    0.705D-04    -273.84129727 731.794681 -1.10452 0.27050 0.00000 9
60    0.216D-03    0.686D-04    -273.84190180 731.805366 -1.08856 0.26648 0.00000 9
61    0.130D-03    0.709D-04    -273.84160566 731.797380 -1.09425 0.27189 0.00000 9
62    0.118D-03    0.695D-04    -273.84161658 731.836908 -1.10188 0.30765 0.00000 9
63    0.228D-03    0.795D-04    -273.84097666 731.829603 -1.10751 0.33773 0.00000 9
64    0.155D-03    0.801D-04    -273.84096932 731.823185 -1.11313 0.30919 0.00000 9
65    0.107D-03    0.762D-04    -273.84081671 731.851814 -1.12840 0.32006 0.00000 9
66    0.164D-03    0.802D-04    -273.84036119 731.856735 -1.15131 0.31211 0.00000 9
67    0.392D-03    0.768D-04    -273.84007102 731.849580 -1.18265 0.23972 0.00000 9
68    0.143D-03    0.683D-04    -273.84027390 731.838543 -1.16708 0.25429 0.00000 9
69    0.591D-03    0.676D-04    -273.84122667 731.816857 -1.11360 0.28862 0.00000 9
More than                   200  records on file                   1
? Error
? Too many records
? The problem occurs in reservem

GLOBAL ERROR fehler on processor 2

GLOBAL ERROR fehler on processor 5

GLOBAL ERROR fehler on processor 1

GLOBAL ERROR fehler on processor 4

GLOBAL ERROR fehler on processor 3

GLOBAL ERROR fehler on processor 0
0: fehler 1 (0x1).
0: In mpi_utils.c [MPIGA_Error]: now exiting...
1: fehler 1 (0x1).
1: In mpi_utils.c [MPIGA_Error]: now exiting...
3: fehler 1 (0x1).
3: In mpi_utils.c [MPIGA_Error]: now exiting...
4: fehler 1 (0x1).
4: In mpi_utils.c [MPIGA_Error]: now exiting...
2: fehler 1 (0x1).
2: In mpi_utils.c [MPIGA_Error]: now exiting...
5: fehler 1 (0x1).
5: In mpi_utils.c [MPIGA_Error]: now exiting...
rank 5 in job 8  c0117_39574 caused collective abort of all ranks
  exit status of rank 5: killed by signal 9
rank 2 in job 8  c0117_39574 caused collective abort of all ranks
  exit status of rank 2: killed by signal 9

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