计算化学公社

标题: 求教Operation on file out of range 该如何解决？ [打印本页]

作者
Author: 节奏旅行家 时间: 2016-3-19 13:48
标题: 求教Operation on file out of range 该如何解决？
楼主是本科生做毕业论文（计算化学方向），才接触一个月，一问师兄师姐也不知道怎么解决，二问导师让我自己查文献上网问，真是不知怎么办了

所以来求教一下各位，这个问题该怎么解决？

部分log文件：
---------------------------------------------------------------------
Rotational constants (GHZ):*************** 298.8275879 298.8198479
Leave Link  202 at Thu Mar 17 21:06:22 2016, MaxMem=  1610612736 cpu:       0.3
(Enter /public/home/herx/hrx/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Ernie:  15 primitive shells out of 154 were deleted.
RepNN0:  I=    3 J=    2 R= 2.29D-16
RepNN0:  I=    4 J=    2 R= 3.39D-16
RepNN0:  I=    4 J=    3 R= 1.39D-16
RepNN0:  I=    5 J=    2 R= 5.82D-16
RepNN0:  I=    5 J=    3 R= 3.55D-16
RepNN0:  I=    5 J=    4 R= 2.61D-16
RepNN0:  I=    7 J=    2 R= 5.79D-16
RepNN0:  I=    7 J=    3 R= 7.99D-16
RepNN0:  I=    7 J=    4 R= 9.18D-16
RepNN0:  I=    7 J=    5 R= 1.15D-15
RepNN0:  I=    8 J=    2 R= 4.73D-16
RepNN0:  I=    8 J=    3 R= 6.99D-16
RepNN0:  I=    8 J=    4 R= 8.11D-16
RepNN0:  I=    8 J=    5 R= 1.05D-15
RepNN0:  I=    8 J=    7 R= 1.25D-16
There are 146 symmetry adapted cartesian basis functions of A'  symmetry.
There are 74 symmetry adapted cartesian basis functions of A"  symmetry.
There are 124 symmetry adapted basis functions of A'  symmetry.
There are 68 symmetry adapted basis functions of A"  symmetry.
192 basis functions, 311 primitive gaussians, 220 cartesian basis functions
17 alpha electrons    17 beta electrons
   nuclear repulsion energy********************* Hartrees.
IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=  4
NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
Leave Link  301 at Thu Mar 17 21:06:23 2016, MaxMem=  1610612736 cpu:       1.4
(Enter /public/home/herx/hrx/g09/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
Error in orthogonal basis= 8.02D-01 with 99 functions, increasing threshold to 2.00D-06.
Error in orthogonal basis= 8.02D-01 with 99 functions, increasing threshold to 4.00D-06.
Error in orthogonal basis= 8.02D-01 with 97 functions, increasing threshold to 8.00D-06.
Error in orthogonal basis= 8.02D-01 with 97 functions, increasing threshold to 1.60D-05.
Error in orthogonal basis= 8.02D-01 with 93 functions, increasing threshold to 3.20D-05.
Error in orthogonal basis= 8.02D-01 with 89 functions, increasing threshold to 6.40D-05.
Error in orthogonal basis= 8.02D-01 with 88 functions, increasing threshold to 1.28D-04.
Error in orthogonal basis= 8.02D-01 with 82 functions, increasing threshold to 2.56D-04.
Error in orthogonal basis= 5.61D-01 with 81 functions, increasing threshold to 5.12D-04.
Error in orthogonal basis= 5.61D-01 with 76 functions, increasing threshold to 1.02D-03.
Error in orthogonal basis= 5.61D-01 with 73 functions, increasing threshold to 2.05D-03.
Error in orthogonal basis= 5.61D-01 with 73 functions, increasing threshold to 4.10D-03.
Error in orthogonal basis= 5.61D-01 with 72 functions, increasing threshold to 8.19D-03.
Error in orthogonal basis= 5.61D-01 with 68 functions, increasing threshold to 1.64D-02.
Error in orthogonal basis= 5.61D-01 with 68 functions, increasing threshold to 3.28D-02.
Error in orthogonal basis= 5.61D-01 with 63 functions, increasing threshold to 6.55D-02.
Error in orthogonal basis= 5.61D-01 with 59 functions, increasing threshold to 1.31D-01.
Error in orthogonal basis= 5.61D-01 with 55 functions, increasing threshold to 2.62D-01.
Error in orthogonal basis= 5.61D-01 with 43 functions, increasing threshold to 5.24D-01.
Error in orthogonal basis= 5.61D-01 with 39 functions, increasing threshold to 1.05D+00.
Error in orthogonal basis= 5.61D-01 with 38 functions, increasing threshold to 2.10D+00.
Error in orthogonal basis= 3.43D-01 with 27 functions, increasing threshold to 4.19D+00.
Error in orthogonal basis= 7.60D-02 with 20 functions, increasing threshold to 8.39D+00.
Error in orthogonal basis= 5.46D-02 with    9 functions, increasing threshold to 1.68D+01.
NBasis= 192 RedAO= T EigKep=  1.68D+01  NBF= 124 68
NBsUse=    3 1.68D+01 EigRej=  1.65D+01 NBFU=    3    0
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          0 IRanWt=       -1 IRanGd=          0 AccXCQ= 0.00D+00.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM= 220 220 220 220 220 MxSgAt=    8 MxSgA2=    8.
Leave Link  302 at Thu Mar 17 21:06:24 2016, MaxMem=  1610612736 cpu:       11.3
(Enter /public/home/herx/hrx/g09/l308.exe)
Leave Link  308 at Thu Mar 17 21:06:24 2016, MaxMem=  1610612736 cpu:       1.1
(Enter /public/home/herx/hrx/g09/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Thu Mar 17 21:06:24 2016, MaxMem=  1610612736 cpu:       0.9
(Enter /public/home/herx/hrx/g09/l401.exe)
Initial guess from the checkpoint file:  "H2C3H-N2-C1s1opt.chk"
B after Tr=    0.000000 0.000000 0.100434
      Rot= 0.528602 -0.469660 0.528602 0.469660 Ang=-116.18 deg.
Guess basis will be translated and rotated to current coordinates.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)=-19997 Len=       15 IPos=          0 Q= 47114992318600

dumping /fiocom/, unit = 1 NFiles = 97 SizExt = 524288 WInBlk =    4096
               defal = T LstWrd =    6971392 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base       2235545    1247428    2314240    2420736    1808870       512000
End          2236416    1249280    2363392    2488128    2130711       548864
End1       2236416    1249280    2363392    2488128    2130711       548864
Wr Pntr    2235545    1247428    2252800    2420736    1808870       512000
Rd Pntr    2235545    1247428    2252800    2420736    1808870       512000
Length          871       1852       49152       67392       321841       36864

Number             0          0          0          0          0          0
Base       1069056       868352       344064       258048    1290240       323584
End          1228800       872448       348160       270336    1347584       327680
End1       1228800       872448       348160       270336    1347584       327680
Wr Pntr    1069056       868352       344064       258048    1290240       323584
Rd Pntr    1069056       868352       344064       258048    1290240       323584
Length       159744       4096       4096       12288       57344       4096

Number             0          0          0          501          502          503
Base          229376       884736    2526979       65536       102400       221184
End          233472       888832    6971392       66536       106793       221241
End1          233472       888832    6971392       69632       110592       225280
Wr Pntr       229376       884736    2526979       65536       102400       221184
Rd Pntr       229376       884736    2526979       65536       102400       221184
Length          4096       4096    4444413       1000       4393          57

Number          508          511          514          515          516          517
Base          352256       245760       491520       413696       356352       835584
End          352286       246197       510048       487808       411936       837120
End1          356352       249856       512000       491520       413696       839680
Wr Pntr       352256       245760       491520       413696       356352       835584
Rd Pntr       352256       245760       491520       413696       356352       835584
Length          30          437       18528       74112       55584       1536

Number          518          520          521          522          523          524
Base          778240       339968       290816    2252800       839680       888832
End          833824       339978       290851    2252803       840064       925696
End1          835584       344064       294912    2256896       843776       925696
Wr Pntr       778240       339968       290816    2252803       839680       888832
Rd Pntr       778240       339968       290816    2252800       839680       888832
Length       55584          10          35          3          384       36864

Number          526          528          530          532          534          536
Base          970752       925696       847872       950272    1007616    1028096
End          1007616       944224       866400       968800    1026144    1046624
End1       1007616       946176       868352       970752    1028096    1048576
Wr Pntr       970752       925696       847872       950272    1007616    1046624
Rd Pntr       970752       925696       847872       950272    1007616    1028096
Length       36864       18528       18528       18528       18528       18528

Number          538          545          547          548          551          552
Base       1048576       876544       843776    1249280       274432       315392
End          1067104       876572       844160    1285184       274470       315436
End1       1069056       880640       847872    1286144       278528       319488
Wr Pntr    1067104       876544       843776    1249280       274432       315392
Rd Pntr    1048576       876544       843776    1249280       274470       315392
Length       18528          28          384       35904          38          44

Number          559          561          562          563          565          569
Base          307200       278528    2236416       946176    2367488       872448
End          307202       278529    2242576       946368    2367760       872450
End1          311296       282624    2244608       950272    2371584       876544
Wr Pntr       307200       278528    2236416       946176    2367488       872448
Rd Pntr       307200       278528    2242576       946176    2367488       872448
Length             2          1       6160          192          272          2

Number          571          572          575          577          579          580
Base       1228800       552960       237568       319488       270336       299008
End          1247328       775296       244679       319540       270352       299832
End1       1247328       778240       245760       323584       274432       303104
Wr Pntr    1228800       552960       237568       319488       270336       299008
Rd Pntr    1228800       552960       237568       319540       270336       299008
Length       18528       222336       7111          52          16          824

Number          581          582          583          584          598          603
Base          303104    2363392       311296       327680       110592    2371584
End          304000    2363968       311305       327728       110594    2371585
End1          307200    2367488       315392       331776       114688    2375680
Wr Pntr       303104    2363392       311296       327680       110592    2371584
Rd Pntr       303104    2363392       311296       327680       110592    2371584
Length          896          576          9          48          2          1

Number          605          606          607          619          631          633
Base       2244608    2260992       880640       331776    2130711    1347584
End          2244609    2260995       880827       332981    2198489    1808870
End1       2248704    2265088       884736       335872    2198489    1808870
Wr Pntr    2244608    2260995       880640       331776    2130711    1347584
Rd Pntr    2244608    2260992       880640       331776    2130711    1347584
Length             1          3          187       1205       67778       461286

Number          634          635          655          659          665          670
Base       2488128    2375680    2198489    2217017       225280       294912
End          2526979    2417697    2217017    2235545       225536       296281
End1       2526979    2420736    2217017    2235545       229376       299008
Wr Pntr    2488128    2375680    2198489    2217017       225280       294912
Rd Pntr    2488128    2375680    2198489    2217017       225280       296281
Length       38851       42017       18528       18528          256       1369

Number          674          685          694          695          698          701
Base          233472    2248704    1286144       335872       286720       249856
End          233576    2249280    1286518       336148       286768       254865
End1          237568    2252800    1290240       339968       290816       258048
Wr Pntr       233472    2248704    1286144       335872       286720       249856
Rd Pntr       233472    2249280    1286144       335872       286720       249856
Length          104          576          374          276          48       5009

Number          742          761          770          783          989          991
Base          548864       282624    1247328       348160       69632       94208
End          548896       282625    1247428       350626       89632       100770
End1          552960       286720    1247428       352256       90112       102400
Wr Pntr       548864       282624    1247328       348160       69632       94208
Rd Pntr       548864       282624    1247328       348160       69632       100770
Length          32          1          100       2466       20000       6562

Number          992          993          994          995          996          997
Base          90112       61440       40960       57344       49152       53248
End          90121       61640       40990       57364       49352       53466
End1          94208       65536       45056       61440       53248       57344
Wr Pntr       90112       61440       40960       57344       49152       53248
Rd Pntr       90121       61640       40990       57364       49352       53466
Length             9          200          30          20          200          218

Number          998          999       2551       2556       9997       9998
Base          45056       114688    2256896    2265088    2310144    2306048
End          45256       217192    2257472    2265664    2310153    2306057
End1          49152       221184    2260992    2269184    2314240    2310144
Wr Pntr       45056       114688    2257472    2265664    2310144    2306048
Rd Pntr       45256       117192    2257472    2265664    2310144    2306048
Length          200       102504          576          576          9          9

Number          9999
Base       2269184
End          2306048
End1       2306048
Wr Pntr    2306048
Rd Pntr    2270144
Length       36864

dumping /fiocom/, unit = 2 NFiles = 57 SizExt =       0 WInBlk =    4096
               defal = F LstWrd =    1146880 FType=2 FMxFil=10000

Number             0          0          0          501          502          503
Base          196556       438003    1144152       285513       286513    1022765
End          285513       493597    1146880       286513       290906    1022822
End1          285513       493597    1146880       286513       290906    1022822
Wr Pntr       196556       438003    1144152       285513       286513    1022765
Rd Pntr       196556       438003    1144152       285513       286513    1022765
Length       88957       55594       2728       1000       4393          57

Number          508          511          520          521          522          524
Base          40960       292275       319907       327103       41190       327166
End          40990       292712       319917       327138       41574       364030
End1          40990       292712       319917       327138       41574       364030
Wr Pntr       40960       292275       319907       327103       41190       327166
Rd Pntr       40960       292275       319907       327103       41574       364030
Length          30          437          10          35          384       36864

Number          526          528          530          532          534          536
Base          364030    1029380    1047908    1066436    1084964       80425
End          400894    1047908    1066436    1084964    1103492       98953
End1          400894    1047908    1066436    1084964    1103492       98953
Wr Pntr       364030    1029380    1047908    1066436    1084964       80425
Rd Pntr       364030    1029380    1047908    1066436    1084964       98953
Length       36864       18528       18528       18528       18528       18528

Number          538          545          548          551          552          561
Base          98953       327138       400894       319952       319917       313710
End          117481       327166       436798       319990       319952       313711
End1          117481       327166       436798       319990       319952       313711
Wr Pntr       98953       327138       400894       319952       319917       313710
Rd Pntr       117481       327138       400894       319952       319917       313710
Length       18528          28       35904          38          35          1

Number          562          563          565          569          575          577
Base          313711    1103492    1103684       319990       319992       319855
End          319855    1103684    1103820       319992       327103       319907
End1          319855    1103684    1103820       319992       327103       319907
Wr Pntr       313711    1103492    1103684       319990       319992       319855
Rd Pntr       313711    1103492    1103684       319990       319992       319855
Length          6144          192          136          2       7111          52

Number          579          580          581          582          583          584
Base       1028540    1028556    1103820    1104716    1105292       292968
End          1028556    1029380    1104716    1105292    1105301       293016
End1       1028556    1029380    1104716    1105292    1105301       293016
Wr Pntr    1028540    1028556    1103820    1104716    1105292       292968
Rd Pntr    1028540    1028556    1103820    1104716    1105292       292968
Length          16          824          896          576          9          48

Number          603          605          607          619          631          633
Base          159499       159498    1027979       436798       954883       493597
End          196556       159499    1028166       438003    1022661       954883
End1          196556       159499    1028166       438003    1022661       954883
Wr Pntr       159499       159498    1027979       436798       954883       493597
Rd Pntr       159499       159498    1027979       436798       954883       493597
Length       37057          1          187       1205       67778       461286

Number          634          635          665          670          674          694
Base          41574       117481       292712       290906    1022661    1028166
End          80425       159498       292968       292275    1022765    1028540
End1          80425       159498       292968       292275    1022765    1028540
Wr Pntr       41574       117481       292712       290906    1022661    1028166
Rd Pntr       41574       117481       292712       292275    1022661    1028166
Length       38851       42017          256       1369          104          374

Number          695          698          701          770          780          989
Base          293016    1022822    1022870    1027879    1105301       293292
End          293292    1022870    1027879    1027979    1144152       313292
End1          293292    1022870    1027879    1027979    1144152       313292
Wr Pntr       293016    1022822    1022870    1027879    1105301       293292
Rd Pntr       293016    1022822    1022870    1027879    1105301       293292
Length          276          48       5009          100       38851       20000

Number          993          997          998
Base          313292       313492       40990
End          313492       313710       41190
End1          313492       313710       41190
Wr Pntr       313292       313492       40990
Rd Pntr       313292       313710       41190
Length          200          218          200

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    4096
               defal = T LstWrd =    65536 FType=2 FMxFil=10000

Number             0
Base          40960
End          65536
End1          65536
Wr Pntr       40960
Rd Pntr       40960
Length       24576
Error termination in NtrErr:
NtrErr Called from FileIO.

作者
Author: 节奏旅行家 时间: 2016-3-19 13:50
查到个这个，还是不太懂什么意思
Operation on file out of range

Description of Error
At the end of your output, you get a line such as
Error termination in NtrErr:
NtrErr Called from FileIO.
Above this, you have something like
Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)=-19999 Len=    1829888 IPos=  -900525056 Q=    4352094416

dumping /fiocom/, unit = 1 NFiles = 109 SizExt = 524288 WInBlk =    1024
               defal = T LstWrd =  7437256704 FType=2 FMxFil=10000
... a lot of numbers
Explanation of Error
This typically happens when you try to retrieve something from the checkpoint file (Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not calculate it previously, or you ran out of disk space/time in the middle of a job and the information needed wasn't written to the checkpoint file.
Fixing the Error
Don't ask for the information in the checkpoint file (i.e. re-calculate or type in what you need)

作者
Author: sobereva 时间: 2016-3-19 17:35
从nuclear repulsion energy为******来看，8成是你的结构不合理，输入文件传上来一看就清楚了

作者
Author: 节奏旅行家 时间: 2016-3-20 20:38

sobereva 发表于 2016-3-19 17:35
从nuclear repulsion energy为******来看，8成是你的结构不合理，输入文件传上来一看就清楚了

您好！这是我的输入文件：

%chk=H2C3H-N2-C1s1opt.chk
%mem=20GB
%nprocshared=20
#p td=(nstates=5,root=1) b3lyp/cc-pVTZ  scf(maxcyc=400,conver=8)  iop(2/16=2,2/17=2)  opt=gdiis

H2C3H-N2-C1s1opt

1 1
H                0.08923000 0.25289200 0.93407900
C                0.00000000 0.81392600 0.00000000
C                -0.14723900 2.14066200 0.00000000
C                -0.28583000 3.40018000 0.00000000
H                -0.39596600 4.46813500 0.00000000
H                0.08923000 0.25289200 -0.93407900
N                0.22077800 -3.62388200 0.00000000
N                0.18149600 -2.53362200 0.00000000

作者
Author: sobereva 时间: 2016-3-20 22:14

节奏旅行家发表于 2016-3-20 20:38
您好！这是我的输入文件：

%chk=H2C3H-N2-C1s1opt.chk

把scf(maxcyc=400,conver=8) iop(2/16=2,2/17=2)都去掉重新算再试

作者
Author: 节奏旅行家 时间: 2016-3-21 10:33

sobereva 发表于 2016-3-20 22:14
把scf(maxcyc=400,conver=8) iop(2/16=2,2/17=2)都去掉重新算再试

非常感谢！计算成功了，但是我还想请教您一下，去掉了这么多结果会不会和实验值相差太远了呢？

作者
Author: sobereva 时间: 2016-3-21 11:38

节奏旅行家发表于 2016-3-21 10:33
非常感谢！计算成功了，但是我还想请教您一下，去掉了这么多结果会不会和实验值相差太远了呢？

不可能
垃圾、多余的关键词，去掉反倒往往更合理
尤其是maxcyc设成好几百，专门在此文批斗过
解决SCF不收敛问题的方法
http://sobereva.com/61

作者
Author: 节奏旅行家 时间: 2016-3-21 20:45

sobereva 发表于 2016-3-21 11:38
不可能
垃圾、多余的关键词，去掉反倒往往更合理
尤其是maxcyc设成好几百，专门在此文批斗过

非常感谢sob大大！问题解决了！再次感谢！

作者
Author: 莉莉 时间: 2016-5-12 10:23
本帖最后由莉莉于 2016-5-12 10:44 编辑

sobereva 发表于 2016-3-20 22:14
把scf(maxcyc=400,conver=8) iop(2/16=2,2/17=2)都去掉重新算再试

作者
Author: 王二葛 时间: 2023-7-11 23:46
遇到了同样的问题

我是想在优化过程中强制保持对称性，所以加入了 IOp(2/16=2)，第一步 SCF 后就出现了大量的

Error in orthogonal basis= 5.46D-02 with 9 functions, increasing threshold to 1.68D+01.

复制代码

猜想是可能无法保持对称性，所以优化失败。去掉这个 IOp 就正常了

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