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标题: Gaussian继续计算时遇到"NtrErr Called from FileIO"错误怎么解决？ [打印本页]

作者
Author: idk 时间: 2020-1-6 20:46
标题: Gaussian继续计算时遇到"NtrErr Called from FileIO"错误怎么解决？
用Gaussian 16算absorbance，计算中断后按指南里的继续计算的模板写了输入文件，不过每次都会遇见同样的问题。（注：因为不确定是输入文件的问题还是之前计算的问题，同一个系统分别运行了24小时和48小时，继续计算（restart)时遇到了同样的问题）。------------------------------------------------------------------------------------- 分割线

以下是输出文件：
Entering Gaussian System, Link 0=g16
Initial command:
/opt/apps/gaussian/16rA.03/g16/l1.exe "/tmp/Gau-6614.inp" -scrdir="/tmp/"
Entering Link 1 = /opt/apps/gaussian/16rA.03/g16/l1.exe PID=    6615.

******************************************
Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
               6-Jan-2020
******************************************
%rwf=bodipyCl_singlet
%NoSave
%chk=bodipyCl_singlet
%mem=9600mb
%nproc=24
Will use up to 24 processors via shared memory.
----------
#p restart
----------
(Restarting at link  914)
Leave Link  914 at Mon Jan  6 06:02:36 2020, MaxMem=  1258291200 cpu:             3.4 elap:             0.2
(Enter /opt/apps/gaussian/16rA.03/g16/l914.exe)
ILRest=          1.
RHF ground state
Two-electron integrals replicated using symmetry.
MDV=  1258291200 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
Making orbital integer symmetry assigments:
Orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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Attempt to create file which already exists.
FileIO: IOper= 4 IFilNo(1)=  -635 Len= 21000320 IPos=       12 Q=       50478448

dumping /fiocom/, unit = 1 NFiles = 92 SizExt = 524288 WInBlk =    512
               defal = F LstWrd =  1638362112 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base          42481       146892    46424833    44126686    156515079    63214566
End          42496       146944    47573006    44128526    248847702    73722102
End1          42496       146944    47573006    44128526    248847702    73722102
Wr Pntr       42481       146892    46424833    44126686    150028311    63214566
Rd Pntr       42481       146892    46424833    44126686    150028311    63214566
Length          15          52    1148173       1840    92332623    10507536
Int.Num          1          2          3          4          5          6

Number             0          0          501          502          503          507
Base       45883462    252308055       43520       277587       250880       251349
End       45884785 1638362112       44520       284498       251349       252034
End1       45884785 1638362112       44544       284498       251349       252034
Wr Pntr    45883462    252308055       43520       277587       250880       251349
Rd Pntr    45883462    252308055       44520       284498       251349       251349
Length          1323 1386054057       1000       6911          469          685
Int.Num          7          8          9          10          11          12

Number          508          514          515          516          517          518
Base          146802    12562978    5557954       304186    23010642    17756874
End          146832    14314234    12562978    5557954    23107934    23010642
End1          146832    14314234    12562978    5557954    23107934    23010642
Wr Pntr       146802    12562978    5557954       304186    23010642    17756874
Rd Pntr       146832    14314234    5557954       304186    23010642    17756874
Length          30    1751256    7005024    5253768       97292    5253768
Int.Num          13          14          15          16          17          18

Number          520          521          522          523          524          526
Base          42467       42430    45879782    44123006    47573006    54518158
End          42477       42465    45883462    44126686    51015646    57960798
End1          42477       42465    45883462    44126686    51015646    57960798
Wr Pntr       42467       42430    45879782    44123006    47573006    54518158
Rd Pntr       42467       42430    45879782    44123006    51015646    54518158
Length          10          35       3680       3680    3442640    3442640
Int.Num          19          20          21          22          23          24

Number          528          530          532          534          536          538
Base       51015646    44128526    52766902    57960798    59712054    61463310
End       52766902    45879782    54518158    59712054    61463310    63214566
End1       52766902    45879782    54518158    59712054    61463310    63214566
Wr Pntr    51015646    44128526    52766902    57960798    59712054    61463310
Rd Pntr    52766902    44128526    52766902    57960798    59712054    61463310
Length       1751256    1751256    1751256    1751256    1751256    1751256
Int.Num          25          26          27          28          29          30

Number          545          547          548          551          552          559
Base          146864    45890268    75473358       42078       41984       42465
End          146892    45893948    78846771       42116       42026       42467
End1          146892    45893948    78846771       42116       42026       42467
Wr Pntr       146864    45890268    75473358       42078       41984       42465
Rd Pntr       146892    45893874    75473358       42116       41984       42466
Length          28       3680    3373413          38          42          2
Int.Num          31          32          33          34          35          36

Number          561          562          563          565          569          571
Base          42116       259280    45897954       294232       42479    73722102
End          42117       265900    45899825       294849       42481    75473358
End1          42117       265900    45899825       294849       42481    75473358
Wr Pntr       42116       259280    45899794       294232       42479    73722102
Rd Pntr       42116       265900    45897954       294849       42479    73722102
Length             1       6620       1871          617          2    1751256
Int.Num          37          38          39          40          41          42

Number          572          577          579          580          581          582
Base       23107934       146438       42026       142336       284498       288619
End       44123006       146490       42078       146385       288619       294232
End1       44123006       146490       42078       146385       288619       294232
Wr Pntr    23107934       146438       42026       142336       284498       288619
Rd Pntr    23107934       146438       42026       146385       288619       288619
Length    21015072          52          52       4049       4121       5613
Int.Num          43          44          45          46          47          48

Number          583          584          598          600          603          605
Base          146385       146490       146944    45897554       42477       42478
End          146438       146802       146946    45897954       42478       42479
End1          146438       146802       147456    45897954       42478       42479
Wr Pntr       146385       146490       146944    45897554       42477       42478
Rd Pntr       146438       146490       146944    45897954       42477       42478
Length          53          312          2          400          1          1
Int.Num          49          50          51          52          53          54

Number          606          607          619          634          635          659
Base       45884785    45888465       294849    248847702    87027259    78846771
End       45888465    45890268       302390    252308055    129027991    80540491
End1       45888465    45890268       302390    252308055    129027991    80540491
Wr Pntr    45884785    45888465       294849    248847702    108027591    78846771
Rd Pntr    45884785    45890268       294849    248847702    87027259    78846771
Length          3680       1803       7541    3460353    42000732    1693720
Int.Num          55          56          57          58          59          60

Number          670          674          685          694          695          698
Base          265900       256450    14314234    45893948       302390       42118
End          277587       256950    17756874    45897554       304030       42430
End1          277587       256950    17756874    45897554       304030       42430
Wr Pntr       265900       256450    14314234    45893948       302390       42118
Rd Pntr       277587       256450    14314234    45893948       302390       42118
Length       11687          500    3442640       3606       1640          312
Int.Num          61          62          63          64          65          66

Number          742          761          800          801          810          988
Base          146832       42117       252034       250368       304030       65024
End          146864       42118       256450       250374       304186       135028
End1          146864       42118       256450       250880       304186       135168
Wr Pntr       146832       42117       252034       250368       304030       65024
Rd Pntr       146864       42117       256450       250368       304030       135028
Length          32          1       4416          6          156       70004
Int.Num          67          68          69          70          71          72

Number          989          991          992          993          994          995
Base          44544       135680       135168       43008       40448       42496
End          64544       142242       135178       43208       40478       42516
End1          65024       142336       135680       43520       40960       43008
Wr Pntr       44544       135680       135168       43008       40448       42496
Rd Pntr       44544       142242       135178       43208       40478       42516
Length       20000       6562          10          200          30          20
Int.Num          73          74          75          76          77          78

Number          996          997          998          999       2976       2979
Base          41472       256950       40960       147456    108027591    45899825
End          41672       259280       41160       249960    129027911    46162329
End1          41984       259280       41472       250368    129027911    46162329
Wr Pntr       41472       256950       41160       147456    108027591    46162329
Rd Pntr       41672       259280       41160       149960    108027591    45899825
Length          200       2330          200       102504    21000320       262504
Int.Num          79          80          81          82          83          84

Number          2982       2985       2988       2991       9996       9997
Base       129027991    46162329    129027911    87027271    153530823    150028311
End       150028311    46424833    129027991    108027591    156515079    153530823
End1       150028311    46424833    129027991    108027591    156515079    153530823
Wr Pntr    129027991    46424833    129027911    87027271    156515079    153530823
Rd Pntr    129027991    46162329    129027911    87027271    153532550    150028311
Length    21000320       262504          80    21000320    2984256    3502512
Int.Num          85          86          87          88          89          90

Number          9998       9999
Base       84043003    80540491
End       87027259    84043003
End1       87027259    84043003
Wr Pntr    84043003    80540491
Rd Pntr    84043003    80540491
Length       2984256    3502512
Int.Num          91          92

dumping /fiocom/, unit = 2 NFiles =    9 SizExt =       0 WInBlk =    512
               defal = F LstWrd = 52450816 FType=2 FMxFil=10000

Number             0          508          522          536          538          634
Base       52450595       40448       40678    3504711    5255967       44358
End       52450816       40478       44358    5255967    7007223    3504711
End1       52450816       40478       44358    5255967    7007223    3504711
Wr Pntr    52450595       40448       40678    3504711    5255967       44358
Rd Pntr    52450595       40448       40678    3504711    5255967       44358
Length          221          30       3680    1751256    1751256    3460353
Int.Num          1          2          3          4          5          6

Number          635          685          998
Base       10449863    7007223       40478
End       52450595    10449863       40678
End1       52450595    10449863       40678
Wr Pntr    10449863    7007223       40478
Rd Pntr    10449863    7007223       40478
Length    42000732    3442640          200
Int.Num          7          8          9

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

Number             0
Base          40448
End          65536
End1          65536
Wr Pntr       40448
Rd Pntr       40448
Length       25088
Int.Num          1
Attempt to create file which already exists.
FileIO: IOper= 4 IFilNo(1)=  -635 Len= 21000320 IPos=       12 Q=       50478448
Error termination in NtrErr:
NtrErr Called from FileIO.

------------------------------------------------------------------ 分割线
以下是输入文件(最初的）：
%rwf=bodipyCl_singlet.rwf
%NoSave
%chk=bodipyCl_singlet.chk
%mem=4800mb
%nproc=24

# cam-b3lyp/aug-cc-pVTZ TD(singlets,Nstates=20)

bodipyCl_singlet

0 1
C       -0.34156       0.00064    -0.00023
C       0.34512    -1.21004       0.00063
C       0.34951       1.20882    -0.00054
N       1.72746    -1.23805       0.00166
N       1.73194       1.23177    -0.00002
B       2.66124    -0.00487       0.00348
C       -0.13360    -2.54651    -0.00059
C       1.00466    -3.32700    -0.00069
C       2.14022    -2.50291       0.00069
C       -0.12430       2.54707    -0.00134
C       2.14935       2.49507    -0.00046
C       1.01681       3.32335    -0.00124
F       3.44772    -0.00751    -1.12584
F       3.44087    -0.00502       1.13790
C       -1.51898       3.05477    -0.00229
H       -2.07030       2.71615    -0.87832
H       -1.51228       4.14210       0.00041
H       -2.07327       2.71172       0.87009
C       3.57594       2.87751    -0.00010
H       4.07388       2.46751    -0.87763
H       4.07479       2.46217       0.87435
H       3.67726       3.95840       0.00300
C       -1.53014    -3.04910    -0.00151
H       -2.08019    -2.70863    -0.87761
H       -2.08316    -2.70387       0.87082
H       -1.52741    -4.13645       0.00133
C       3.56538    -2.89065    -0.00060
H       3.66280    -3.97148       0.03002
H       4.07329    -2.45351       0.85768
H       4.05717    -2.50684    -0.89348
C       -1.82202       0.00334    -0.00155
C       -2.51187       0.00480       1.21258
C       -3.89664       0.00746       1.18917
C       -4.60889       0.00857    -0.00281
C       -3.89707       0.00719    -1.19108
C       -2.50894       0.00456    -1.21353
C       -6.10581       0.01020       0.00545
H       -6.49345       0.88117       0.53409
H       -6.49518    -0.87452       0.50961
H       -6.50699       0.02443    -1.00562
C       -1.77202       0.00366       2.51463
H       -1.12448       0.87694       2.60325
H       -1.12952    -0.87322       2.60452
H       -2.46408       0.00624       3.35363
C       -1.77035       0.00309    -2.51634
H       -1.12374       0.87690    -2.60646
H       -2.46319       0.00443    -3.35470
H       -1.12725    -0.87333    -2.60642
H       -4.43536       0.00880       2.12951
H       -4.43475       0.00829    -2.13155
Cl       1.07915       5.03860    -0.00218
Cl       1.06070    -5.04246    -0.00238
-------------------------------------------------------------------- 分割线
以下是继续计算的输入文件：
%rwf=bodipyCl_singlet
%NoSave
%chk=bodipyCl_singlet
%mem=4800mb
%nproc=24
#p restart

希望大佬们能拉我一把，谢谢。

作者
Author: sobereva 时间: 2020-1-7 18:05
续算时候把%rwf、%chk的后缀名写清楚

作者
Author: idk 时间: 2020-1-8 11:59

sobereva 发表于 2020-1-7 18:05
续算时候把%rwf、%chk的后缀名写清楚

emmmmmmmmm...加了之后依然是同样的报错,这样的话,会是什么问题呢?

作者
Author: idk 时间: 2020-1-10 19:13

sobereva 发表于 2020-1-7 18:05
续算时候把%rwf、%chk的后缀名写清楚

Hi, 不晓得sob老师有没有看到我之后的回复。。。现在的情况是：无论是否添加.chk和.rwf，输出文件都会有同样的报错。不过当文件运行时间很短的时候，无论是否添加后缀都不会有报错（我试过45分钟后重新计算并未出现此报错，不过当24小时和48小时后重新计算都会出现如题所述的报错）。
因此我不是很确定是不是单纯的输入文件语法的问题。
望sob老师可以帮助解答。

作者
Author: qian04551 时间: 2021-12-15 10:53

idk 发表于 2020-1-10 19:13
Hi, 不晓得sob老师有没有看到我之后的回复。。。现在的情况是：无论是否添加.chk和.rwf，输出文件都会有 ...

你的问题后面是怎么解决的呀？

作者
Author: snljty 时间: 2021-12-15 11:18

qian04551 发表于 2021-12-15 10:53
你的问题后面是怎么解决的呀？

基本就是硬盘写满了。检查
$GAUSS_SCRDIR目录的最大空间是多少。

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