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标题: 求助Gaussian优化分子过程中出现报错 [打印本页]

作者
Author: paperz 时间: 2025-5-28 11:21
标题: 求助Gaussian优化分子过程中出现报错
请老师们解答一下为什么会出现这种错误，该如何解决呢
下面是文件的一部分内容：%nprocshared=48
Will use up to 48 processors via shared memory.
%chk=MA54.chk
-------------------------------------------------------------
#p opt freq b3lyp/6-311++g(d,p) scrf=(solvent=water) em=gd3bj
-------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=-5,124=41/1,2,3;
4//1;
5/5=2,38=5,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-5,124=41/1,2,3;

dumping /fiocom/, unit = 1 NFiles = 89 SizExt = 524288 WInBlk =    512
               defal = T LstWrd = 131318272 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base       38480560    53762683    47739904       543232       184320    48082944
End       38480896    53763072    47740928       544256       185344    48083456
End1       38480896    53763072    47740928       544256       185344    48083456
Wr Pntr    38480560    53762683    47739904       543232       184320    48082944
Rd Pntr    38480560    53762683    47739904       543232       184320    48082944
Length          336          389       1024       1024       1024          512

Number             0          0          0          0          0          0
Base       42695168    48969216    53419008    41149440    46017536    41731132
End       43337216    49074176    53427712    41333248    46683648    42026496
End1       43337216    49074176    53427712    41333248    46683648    42026496
Wr Pntr    42695168    48969216    53419008    38480560    46017536    41731132
Rd Pntr    42695168    48969216    53419008    38480560    46017536    41731132
Length       642048       104960       8704       183808       666112       295364

Number             0          0          0          0          0          501
Base       48076288       527872    49744896    35257856    53764096       43520
End       48079872       530432    50411008    37805931    131318272       44520
End1       48079872       530432    50411008    37805931    131318272       44544
Wr Pntr    48076288       527872    49744896    35924526    53764096       43520
Rd Pntr    48076288       527872    49744896    35341292    53764096       43520
Length          3584       2560       666112    2548075    77554176       1000

Number          502          503          508          511          514          515
Base          521728       180224       544256       334848    45682176    44342272
End          527060       180756       544286       377921    46017147    45682156
End1          527360       181248       544768       378368    46017536    45682176
Wr Pntr       521728       180224       544256       334848    45682176    44342272
Rd Pntr       521728       180224       544256       334848    46017147    44342272
Length          5332          532          30       43073       334971    1339884

Number          516          517          518          520          521          522
Base       43337216    47689216    46684160       542720       515072    48079872
End       44342129    47737478    47689073       542730       515107    48080687
End1       44342272    47737856    47689216       543232       515584    48080896
Wr Pntr    43337216    47689216    46684160       542720       515072    48080686
Rd Pntr    43337216    47689216    46684160       542720       515072    48079872
Length       1004913       48262    1004913          10          35          815

Number          523          524          526          528          530          532
Base       47737856    39148032    42026496    49074176    47740928    49409536
End       47739484    39814702    42692348    49409147    48075899    49744507
End1       47739904    39815168    42692608    49409536    48076288    49744896
Wr Pntr    47737856    39814702    42026496    49074176    47740928    49409536
Rd Pntr    47737856    39814702    42026496    49074176    47740928    49409536
Length          1628       666670       665852       334971       334971       334971

Number          534          536          538          551          552          559
Base       50411008    50746368    51081728       513024       512000       76288
End       50745979    51081339    51416699       513062       512028       76290
End1       50746368    51081728    51417088       513536       512512       76800
Wr Pntr    50411008    51081339    51416699       513024       512000       76288
Rd Pntr    50411008    50746368    51081728       513062       512000       76288
Length       334971       334971       334971          38          28          2

Number          561          562          563          565          571          575
Base          513536       504832    48081920       530944    53427712       187904
End          513537       511529    48082738       531266    53762683       334357
End1          514048       512000    48082944       531456    53762683       334848
Wr Pntr       513536       504832    48081920       530944    53427712       187904
Rd Pntr       513536       511529    48081920       530944    53427712       187904
Length             1       6697          818          322       334971       146453

Number          577          579          580          581          582          583
Base          530432       512512       72192       74240    42692608       527360
End          530484       512571       73855       75975    42695062       527420
End1          530944       513024       74240       76288    42695168       527872
Wr Pntr       530432       512512       72192       74240    42692608       527360
Rd Pntr       530484       512512       72192       74240    42692608       527360
Length          52          59       1663       1735       2454          60

Number          584          598          603          605          606          619
Base          531456       76800    53763072    53763584    48080896       531968
End          531810       76803    53763073    53763585    48081711       540517
End1          531968       77312    53763584    53764096    48081920       540672
Wr Pntr       531456       76800    53763072    53763584    48081711       531968
Rd Pntr       531456       76800    53763072    53763584    48080896       531968
Length          354          3          1          1          815       8549

Number          634          665          670          672          674          685
Base       37805931       181248       515584       41984       185344    48302080
End       38480560       183880       521581       42347       185907    48968750
End1       38480560       184320       521728       42496       186368    48969216
Wr Pntr    37805931       181248       515584       41984       185344    48302080
Rd Pntr    37805931       181248       521581       41984       185344    48968750
Length       674629       2632       5997          363          563       666670

Number          695          698          701          710          711          729
Base          540672       514560       378368       544768    41333248    51417088
End          542529       514914       504401       548528    41731132    53418734
End1          542720       515072       504832       548864    41731132    53419008
Wr Pntr       540672       514560       378368       544768    41333248    51417088
Rd Pntr       540672       514560       378368       544768    41333248    51417088
Length          1857          354       126033       3760       397884    2001646

Number          742          755          761          783          989          991
Base       46683648       548864       514048    48083456       44544       65536
End       46683680    35257788       514049    48301742       64544       72098
End1       46684160    35257856       514560    48302080       65024       72192
Wr Pntr    46683648       548864       514048    48083456       44544       65536
Rd Pntr    46683648       548864       514048    48083456       44544       72098
Length          32    34708924          1       218286       20000       6562

Number          992          993          994          995          996          997
Base          65024       43008       40448       42496       41472       186368
End          65033       43208       40478       42516       41672       187504
End1          65536       43520       40960       43008       41984       187904
Wr Pntr       65024       43008       40448       42496       41472       186368
Rd Pntr       65033       43208       40478       42516       41672       187504
Length             9          200          30          20          200       1136

Number          998          999       2551       2556       9999
Base          40960       77312    38480896    39815168    40482304
End          41160       179816    39147566    40481838    41148974
End1          41472       180224    39148032    40482304    41149440
Wr Pntr       40960       77312    39147566    40481838    41148974
Rd Pntr       41160       79816    39147566    40481838    41148974
Length          200       102504       666670       666670       666670

dumping /fiocom/, unit = 2 NFiles = 54 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    7257600 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base       2967415    3826546       715307    2291384    5908904    6585171
End          3300817    3896057       716935    2957236    5909722    7257600
End1       3300817    3896057       716935    2957236    5909722    7257600
Wr Pntr    2967415    3826546       715307    2291384    5908904    6585171
Rd Pntr    2967415    3826546       715307    2291384    5908904    6585171
Length       333402       69511       1628       665852          818       672429

Number          501          502          503          508          511          520
Base       1386877    1387877    3301743       40448    1399206    1475208
End          1387877    1393209    3302275       40478    1442279    1475218
End1       1387877    1393209    3302275       40478    1442279    1475218
Wr Pntr    1386877    1387877    3301743       40448    1399206    1475208
Rd Pntr    1386877    1387877    3301743       40448    1399206    1475208
Length          1000       5332          532          30       43073          10

Number          521          522          524          526          528          530
Base       1625497    2965787    5243052    1625532    3897779    4232750
End          1625532    2967415    5908904    2291384    4232750    4567721
End1       1625532    2967415    5908904    2291384    4232750    4567721
Wr Pntr    1625497    2965787    5243052    1625532    3897779    4232750
Rd Pntr    1625497    2967415    5243052    1625532    3897779    4232750
Length          35       1628       665852       665852       334971       334971

Number          532          534          536          538          551          552
Base       4567721    4902692       716935    1051906    1475246    1475218
End          4902692    5237663    1051906    1386877    1475284    1475246
End1       4902692    5237663    1051906    1386877    1475284    1475246
Wr Pntr    4567721    4902692       716935    1051906    1475246    1475218
Rd Pntr    4567721    4902692    1051906    1386877    1475246    1475218
Length       334971       334971       334971       334971          38          28

Number          561          562          563          565          575          577
Base       1468458    1468459    5237663    5238481    1475284    1475156
End          1468459    1475156    5238481    5238803    1621737    1475208
End1       1468459    1475156    5238481    5238803    1621737    1475208
Wr Pntr    1468458    1468459    5237663    5238481    1475284    1475156
Rd Pntr    1468458    1468459    5237663    5238481    1475284    1475156
Length             1       6697          818          322       146453          52

Number          579          580          581          582          583          584
Base       3896057    3896116    5238803    5240538    5242992    1444911
End          3896116    3897779    5240538    5242992    5243052    1445265
End1       3896116    3897779    5240538    5242992    5243052    1445265
Wr Pntr    3896057    3896116    5238803    5240538    5242992    1444911
Rd Pntr    3896057    3896116    5238803    5240538    5242992    1444911
Length          59       1663       1735       2454          60          354

Number          603          605          619          634          665          670
Base       2965786    2965785    2957236       40678    1442279    1393209
End          2965787    2965786    2965785       715307    1444911    1399206
End1       2965787    2965786    2965785       715307    1444911    1399206
Wr Pntr    2965786    2965785    2957236       40678    1442279    1393209
Rd Pntr    2965786    2965785    2957236       715307    1442279    1399206
Length             1          1       8549       674629       2632       5997

Number          672          674          695          698          701          710
Base       3300817    3301180    1445265    3302275    3302629    1621737
End          3301180    3301743    1447122    3302629    3428662    1625497
End1       3301180    3301743    1447122    3302629    3428662    1625497
Wr Pntr    3300817    3301180    1445265    3302275    3302629    1621737
Rd Pntr    3300817    3301180    1445265    3302275    3302629    1621737
Length          363          563       1857          354       126033       3760

Number          711          780          989          993          997          998
Base       3428662    5909722    1447122    1467122    1467322       40478
End          3826546    6585171    1467122    1467322    1468458       40678
End1       3826546    6585171    1467122    1467322    1468458       40678
Wr Pntr    3428662    5909722    1447122    1467122    1467322       40478
Rd Pntr    3428662    6585171    1447122    1467122    1467322       40678
Length       397884       675449       20000          200       1136          200

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    65536 FType=2 FMxFil=10000

Number             0
Base          40448
End          65536
End1          65536
Wr Pntr       40448
Rd Pntr       40448
Length       25088
Error termination in NtrErr:
NtrErr Called from FileIO.

4/5=5,16=3,69=1/1;
5/5=2,38=5,53=1/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Tue May 27 09:50:22 2025, MaxMem=          0 cpu:       2.9
(Enter /public/home/hpc218159/g09/l101.exe)

作者
Author: 2877321934 时间: 2025-5-28 12:11
详见此贴http://bbs.keinsci.com/thread-4829-1-1.html的NtrErr Called from FileIO. NtrErr Called from XXXXXX.部分，此外优化过程不建议您加这么多弥散函数。

作者
Author: paperz 时间: 2025-5-28 15:11

2877321934 发表于 2025-5-28 12:11
详见此贴http://bbs.keinsci.com/thread-4829-1-1.html的NtrErr Called from FileIO. NtrErr Called from X ...

好的谢谢

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