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标题: Gaussian进行NMR计算时，报错2070内存不足该如何解决 [打印本页]

作者
Author: Yiolet 时间: 2025-4-11 11:18
标题: Gaussian进行NMR计算时，报错2070内存不足该如何解决
各位老师好，最近学生尝试用Gaussian进行NMR和HOMO与LUMO能级计算时都发生了2070的报错，拜读了若干帖子后，更改内存与运行核数后进行计算后依旧未能解决问题，下附计算NMR时的文件：

Gaussian 16:  EM64W-G16RevA.03 17-Dec-2016
            11-Apr-2025
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=1GB
%chk=C:\Users\11156\Desktop\gaosi\POSCAR.chk
----------------------
# nmr=giao b3lyp/6-31g
----------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,25=1,30=1,74=-5/1,2,3,8;
4//1;
5/5=2,38=5/2;
8/6=1,10=90,11=11/1;
10/13=100,45=16/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Na                   4.63986 0.40119 0.17198
Na                   7.59623 0.20761 2.23927
Na                   1.92941 0.23196 7.60982
Na                   11.98838 6.84158 5.5123
Na                   14.97795 0.14226 7.74262
Na                   9.62183 3.28121 10.61656
Na                   6.74658 3.57395 8.50385
Na                   12.90591 3.39542 2.82197
Na                   2.12544 3.81547 5.18191
Na                -0.60667 3.77815 3.0113
Na                   9.85493 6.60109 10.38041
Na                   6.88211 6.69269 8.68248
Na                   12.75903 6.80612 2.59113
Na                   2.32666 0.02354 4.45295
Na                -0.46553 0.16    3.38137
Na                   4.94837 3.35781 0.4753
Na                   7.77387 3.19442 2.0927
Na                   1.88842 3.77713 8.06038
Na                   12.17536 3.13131 5.99851
Na                   14.72688 3.16801 7.61577
Na                   7.09247 0.52887 5.68754
Na                   7.16381 3.84516 5.32016
Na                   5.07716 1.92676 3.34624
Na                -0.91545 1.75173 9.4191
Na                   9.91213 1.90177 4.13428
Na                   12.56839 1.56468 8.91222
Na                   3.8393 1.65675 9.94411
Na                   15.0006 1.57867 4.6963
Na                   9.39675 4.88985 7.78648
Na                   15.29544 5.12291 1.09504
Na                   4.60305 5.65041 6.51676
Na                   2.09438 5.11226 2.08913
Na                   10.40231 4.91589 0.80062
Na                -0.56663 5.26157 6.15326
Na                   0.11131 6.84219 0.15764
Na                   0.34424 3.41798 0.13374
O                   1.25373 0.48643 2.04304
O                   9.17239 1.71585 1.00901
O                   9.1508 0.20092 8.323
O                   0.53833 0.80545 5.84601
O                   16.73914 1.53226 1.29537
O                   4.71093 1.21346 5.45451
O                   13.31831 3.79015 9.30162
O                   3.24961 4.04591 10.06133
O                   5.59834 4.00544 2.56046
O                   14.11752 3.70654 4.75609
O                   -1.37377 3.77972 9.55036
O                   10.01408 4.54453 5.42851
O                   13.22957 6.25727 9.28586
O                   3.01515 6.44863 9.75309
O                   5.39705 6.41456 2.42074
O                   13.97936 6.24397 4.9336
O                   -1.92284 6.15766 9.57637
O                   9.07245 6.33361 4.02641
O                   1.3128 2.97342 2.05337
O                   11.50501 2.70274 1.22125
O                   10.49983 2.24566 8.40903
O                   0.23744 3.09567 6.47868
O                   15.23276 3.02149 2.17501
O                   5.28274 3.2712 6.63942
O                   3.0847 1.84657 0.88763
O                   7.08604 1.94615 9.95458
O                   10.20517 0.99733 6.33731
O                   -1.51202 1.49502 6.91343
O                   2.96491 1.68042 3.30731
O                   11.31045 0.36168 0.80551
O                   8.23032 2.1736 7.25356
O                   -0.94046 2.18439 4.52222
O                   14.44294 1.47097 0.38606
O                   15.04633 0.61197 2.60158
O                   5.05624 1.14696 7.81304
O                   2.9954 2.30823 6.8126
O                   11.14374 4.90126 9.38208
O                   5.0883 5.39075 9.077
O                   3.88239 5.10697 3.84136
O                   16.05452 5.21548 4.36181
O                   12.46944 4.9533 7.34511
O                   8.1101 5.62123 0.58233
O                   6.15264 5.44914 4.60642
O                   15.25971 4.97486 6.6017
O                   -0.01005 5.30858 10.85051
O                   -0.0075 5.41854 8.37755
O                   9.60446 4.20535 3.04719
O                   11.44489 5.58141 3.74462
S                   2.17546 1.72444 2.02081
S                   10.60832 1.64737 0.57285
S                   9.49901 1.43985 7.55354
S                   -0.4498 1.87276 5.95956
S                   4.50774 2.02291 6.71261
S                   15.31005 1.63721 1.57258
S                   12.53587 4.99373 8.81697
S                   3.99379 5.36285 10.11912
S                   5.32444 5.25941 3.34707
S                   14.80148 5.03483 5.15276
S                   10.02846 5.21654 4.09689
S                   -0.80702 5.15201 9.55159
F                   7.29313 1.83581 4.04681
F                   6.28038 1.628    1.30543
F                   1.20685 1.96348 9.38428
F                   14.86241 1.73705 9.46248
F                   11.99747 1.58745 4.22387
F                   13.43202 1.65162 6.95701
F                   7.22477 5.31757 7.04507
F                   8.24571 4.88196 9.53973
F                   13.2778 5.10053 1.24956
F                   17.44656 5.08301 1.4424
F                   2.60058 5.43248 6.59092
F                   0.79191 5.35344 4.00841
Tv                   18.00469 0.       0.
Tv                   0.       6.9247 0.
Tv                -3.46428 0.       10.86409

Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry F12Na36O48S12
Framework group  C1[X(F12Na36O48S12)]
Deg. of freedom 318
Full point group                C1    NOp 1
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       11          0    -2.664719 -2.995360 -5.162115
   2       11          0       0.291649 -3.188940 -3.094820
   3       11          0    -5.375175 -3.164593 2.275724
   4       11          0       4.683798 3.445026 0.178204
   5       11          0       7.673362 -3.254289 2.408526
   6       11          0       2.317250 -0.115336 5.282469
   7       11          0    -0.557999 0.177399 3.169751
   8       11          0       5.601324 -0.001134 -2.512125
   9       11          0    -5.179145 0.418918 -0.152183
   10       11          0    -7.911251 0.381601 -2.322796
   11       11          0       2.550346 3.204545 5.046317
   12       11          0    -0.422474 3.296138 3.348390
   13       11          0       5.454447 3.409572 -2.742965
   14       11          0    -4.977919 -3.373013 -0.881142
   15       11          0    -7.770116 -3.236548 -1.952722
   16       11          0    -2.356210 -0.038735 -4.858790
   17       11          0       0.469284 -0.202130 -3.241399
   18       11          0    -5.416169 0.380583 2.726290
   19       11          0       4.870775 -0.265235 0.664416
   20       11          0       7.422297 -0.228541 2.281677
   21       11          0    -0.212119 -2.867683 0.353442
   22       11          0    -0.140775 0.448612 -0.013938
   23       11          0    -2.227423 -1.469793 -1.987856
   24       11          0    -8.220034 -1.644815 4.085008
   25       11          0       2.607545 -1.494778 -1.199819
   26       11          0       5.263808 -1.831872 3.578122
   27       11          0    -3.465287 -1.739801 4.610015
   28       11          0       7.696016 -1.817884 -0.637797
   29       11          0       2.092165 1.493300 2.452385
   30       11          0       7.990853 1.726357 -4.239059
   31       11          0    -2.701538 2.253860 1.182666
   32       11          0    -5.210203 1.715707 -3.244962
   33       11          0       3.097725 1.519336 -4.533476
   34       11          0    -7.871209 1.865017 0.819164
   35       11          0    -7.193277 3.445636 -5.176456
   36       11          0    -6.960345 0.021427 -5.200357
   37       8          0    -6.050853 -2.910124 -3.291058
   38       8          0       1.867810 -1.680699 -4.325081
   39       8          0       1.846218 -3.195629 2.988908
   40       8          0    -6.766252 -2.591103 0.511917
   41       8          0       9.434558 -1.864294 -4.038725
   42       8          0    -2.593653 -2.183093 0.120418
   43       8          0       6.013729 0.393602 3.967523
   44       8          0    -4.054979 0.649359 4.727238
   45       8          0    -1.706248 0.608891 -2.773634
   46       8          0       6.812940 0.309986 -0.578001
   47       8          0    -8.678355 0.383166 4.216268
   48       8          0       2.709492 1.147979 0.094421
   49       8          0       5.924984 2.860720 3.951770
   50       8          0    -4.289431 3.052084 4.418992
   51       8          0    -1.907530 3.018015 -2.913357
   52       8          0       6.674776 2.847425 -0.400493
   53       8          0    -9.227420 2.761108 4.242276
   54       8          0       1.767868 2.937058 -1.307688
   55       8          0    -5.991779 -0.423125 -3.280727
   56       8          0       4.200427 -0.693812 -4.112840
   57       8          0       3.195243 -1.150890 3.074941
   58       8          0    -7.067146 -0.300883 1.144587
   59       8          0       7.928178 -0.375061 -3.159081
   60       8          0    -2.021849 -0.125349 1.305321
   61       8          0    -4.219885 -1.549981 -4.446465
   62       8          0    -0.218547 -1.450404 4.620488
   63       8          0       2.900589 -2.399220 1.003213
   64       8          0    -8.816601 -1.901528 1.579335
   65       8          0    -4.339671 -1.716133 -2.026782
   66       8          0       4.005870 -3.034873 -4.528587
   67       8          0       0.925736 -1.222949 1.919468
   68       8          0    -8.245047 -1.212160 -0.811873
   69       8          0       7.138358 -1.925577 -4.948039
   70       8          0       7.741743 -2.784579 -2.732514
   71       8          0    -2.248341 -2.249591 2.478947
   72       8          0    -4.309186 -1.088316 1.478506
   73       8          0       3.839159 1.504711 4.047983
   74       8          0    -2.216284 1.994205 3.742908
   75       8          0    -3.422194 1.710424 -1.492736
   76       8          0       8.749937 1.818927 -0.972281
   77       8          0       5.164860 1.556751 2.011020
   78       8          0       0.805513 2.224679 -4.751768
   79       8          0    -1.151941 2.052594 -0.727676
   80       8          0       7.955126 1.578307 1.267601
   81       8          0    -7.314634 1.912029 5.516417
   82       8          0    -7.312084 2.021987 3.043456
   83       8          0       2.299879 0.808800 -2.286901
   84       8          0       4.140301 2.184862 -1.589470
   85       16          0    -5.129127 -1.672105 -3.313286
   86       16          0       3.303732 -1.749184 -4.761241
   87       16          0       2.194422 -1.956704 2.219448
   88       16          0    -7.754386 -1.523785 0.625468
   89       16          0    -2.796847 -1.373637 1.378513
   90       16          0       8.005463 -1.759343 -3.761517
   91       16          0       5.231289 1.597184 3.482876
   92       16          0    -3.310799 1.966298 4.785024
   93       16          0    -1.980143 1.862864 -1.987020
   94       16          0       7.496897 1.638282 -0.181332
   95       16          0       2.723875 1.819993 -1.237202
   96       16          0    -8.111599 1.755462 4.217495
   97       9          0    -0.011451 -1.560742 -1.287285
   98       9          0    -1.024206 -1.768546 -4.028665
   99       9          0    -6.097737 -1.433065 4.050188
100       9          0       7.557829 -1.659503 4.128388
101       9          0       4.692887 -1.809097 -1.110222
102       9          0       6.127438 -1.744926 1.622911
103       9          0    -0.079816 1.921024 1.710976
104       9          0       0.941124 1.485412 4.205632
105       9          0       5.973218 1.703977 -4.084539
106       9          0    10.141979 1.686464 -3.891690
107       9          0    -4.704009 2.035933 1.256824
108       9          0    -6.512675 1.956894 -1.325679
109       -2          0    18.004688 0.000000 0.000000
110       -2          0       0.000000 6.924700 0.000000
111       -2          0    -3.464277 0.000000 10.864091
---------------------------------------------------------------------
Lengths of translation vectors:    18.004688 6.924700 11.403056
  Angles of translation vectors:    90.000000  107.686134 90.000000
---------------------------------------------------------------------
Standard basis: 6-31G (6D, 7F)
  1164 basis functions,  3528 primitive gaussians,  1164 cartesian basis functions
540 alpha electrons    540 beta electrons
   nuclear repulsion energy    46799.1776258345 Hartrees.

Warning!  S  atom 85 may be hypervalent but has no d functions.
Warning!  S  atom 86 may be hypervalent but has no d functions.
Warning!  S  atom 87 may be hypervalent but has no d functions.
Warning!  S  atom 88 may be hypervalent but has no d functions.
Warning!  S  atom 89 may be hypervalent but has no d functions.
Warning!  S  atom 90 may be hypervalent but has no d functions.
Warning!  S  atom 91 may be hypervalent but has no d functions.
Warning!  S  atom 92 may be hypervalent but has no d functions.
Warning!  S  atom 93 may be hypervalent but has no d functions.
Warning!  S  atom 94 may be hypervalent but has no d functions.
Warning!  S  atom 95 may be hypervalent but has no d functions.
Warning!  S  atom 96 may be hypervalent but has no d functions.

NAtoms=  108 NActive=  108 NUniq=  108 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
FOutLm=  100.00.
Periodicity:                         1             1             1
Max integer dimensions:             4             8             5
PBC vector 1 X= 34.0239 Y= 0.0000 Z= 0.0000
PBC vector 2 X=    0.0000 Y= 13.0858 Z= 0.0000
PBC vector 3 X= -6.5465 Y= 0.0000 Z= 20.5302
  Recp vector 1 X=    0.0294 Y= 0.0000 Z= 0.0094
  Recp vector 2 X=    0.0000 Y= 0.0764 Z= 0.0000
  Recp vector 3 X=    0.0000 Y= 0.0000 Z= 0.0487
Generated k point mesh (from -Pi to Pi):
K space mesh: X=    8 Y=    22 Z=    14
A half-cell shift: 0
Using k point mesh (from -Pi to Pi):
K space mesh: X=    8 Y=    22 Z=    14
A half-cell shift: 0
CountK=T Total number of k points:    0
CountK=T Total number of k points: 1236
Out-of-memory error in routine STVDrv-2 (IEnd= 1490318318 MxCore=    134217728)
Use %mem=1422MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in C:\G16W\l302.exe at Fri Apr 11 10:52:33 2025.
Job cpu time:    0 days  0 hours  0 minutes  3.0 seconds.
Elapsed time:    0 days  0 hours  0 minutes  2.8 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: wzkchem5 时间: 2025-4-11 11:25
一共尝试了内存和运行核数的哪些组合？
报错信息写了Use %mem=1422MW to provide the minimum amount of memory required to complete this step（注意是MW不是MB），你设的内存到这个数了吗？

作者
Author: Uus/pMeC6H4-/キ 时间: 2025-4-11 11:27
从原子坐标和最后三行Tv矢量来看，这体系是个Na2SO4-NaF的固相共晶。此时Gaussian并不适合使用，应更换为CP2K、QE、ABACUS等擅长做第一性原理周期性计算的程序。

作者
Author: Yiolet 时间: 2025-4-11 11:33

wzkchem5 发表于 2025-4-11 11:25
一共尝试了内存和运行核数的哪些组合？
报错信息写了Use %mem=1422MW to provide the minimum amount of m ...

老师您好，在自己电脑上算的时候基本上运行核数都是4或8，尝试的内存一般按照报错的建议内存，使用过1422MW，使用后依旧存在内存不足，out文件中建议尝试1707MW，按照这个步骤一直尝试后，依然无法算出结果。

作者
Author: Yiolet 时间: 2025-4-11 11:36

Uus/pMeC6H4-/キ发表于 2025-4-11 11:27
从原子坐标和最后三行Tv矢量来看，这体系是个Na2SO4-NaF的固相共晶。此时Gaussian并不适合使用，应更换为CP ...

感谢指教，我还有一个问题，Gaussian由于固相共晶不适用导致的报错会是内存不足吗

作者
Author: Uus/pMeC6H4-/キ 时间: 2025-4-11 11:55

Yiolet 发表于 2025-4-11 11:36
感谢指教，我还有一个问题，Gaussian由于固相共晶不适用导致的报错会是内存不足吗

有可能，但因其周期性体系计算本来就不咋地（有别于孤立体系的表现），所以关心它如何报错没啥意义，该换专业软件就去换，一般CP2K是比较推荐的。计算机方面，最好也换上内存和核心数充足的服务器跑实际任务，自己的普通电脑仅适合尝试小型体系作为入门练习。

作者
Author: Yiolet 时间: 2025-4-11 12:18

Uus/pMeC6H4-/キ发表于 2025-4-11 11:55
有可能，但因其周期性体系计算本来就不咋地（有别于孤立体系的表现），所以关心它如何报错没啥意义，该换 ...

明白了，谢谢指导

作者
Author: sobereva 时间: 2025-4-11 14:12
Gaussian根本就不支持对周期性体系计算NMR，你换超级计算机也一样没法算。而且别提NMR了，以Gaussian非常孱弱的算三维周期性体系的能力，这个体系算个单点都大概率不成功。

CP2K很适合计算周期性体系的NMR，北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/KFP）里的“NMR的计算” 部分专门讲了怎么算

作者
Author: Yiolet 时间: 2025-4-11 16:09

sobereva 发表于 2025-4-11 14:12
Gaussian根本就不支持对周期性体系计算NMR，你换超级计算机也一样没法算。而且别提NMR了，以Gaussian非常孱 ...

了解了，谢谢老师。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)