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标题: g16计算第二超级极化率报错 [打印本页]

作者
Author: qf_code 时间: 2024-6-27 12:59
标题: g16计算第二超级极化率报错
目前已经算了5天了，之前用g09计算，算了快10天，没算完自动结束了，查了原因好像机器问题，这次换了一台，然后出现了报错
报错out文件如下：
Rotational constants (GHZ):          0.0779486          0.0730207          0.0482088
Leave Link  202 at Mon Jun 24 08:47:53 2024, MaxMem=  1073741824 cpu:             0.3 elap:             0.0
(Enter /opt/soft/g16/l301.exe)
General basis read from cards:  (5D, 7F)
Centers:    45    46    47    48    49    50    51    52    53    54
Centers:    55    56    57    58    59    60    61    62    63    64
Centers:    65    66    67    72
S 3 1.00
   Exponent=  1.3010000000D+01 Coefficients=  1.9685000000D-02
   Exponent=  1.9620000000D+00 Coefficients=  1.3797700000D-01
   Exponent=  4.4460000000D-01 Coefficients=  4.7814800000D-01
S 1 1.00
   Exponent=  1.2200000000D-01 Coefficients=  1.0000000000D+00
P 1 1.00
   Exponent=  7.2700000000D-01 Coefficients=  1.0000000000D+00
****
Centers:    73
S 8 1.00
   Exponent=  1.4690000000D+03 Coefficients=  7.6600000000D-04
   Exponent=  2.2050000000D+02 Coefficients=  5.8920000000D-03
   Exponent=  5.0260000000D+01 Coefficients=  2.9671000000D-02
   Exponent=  1.4240000000D+01 Coefficients=  1.0918000000D-01
   Exponent=  4.5810000000D+00 Coefficients=  2.8278900000D-01
   Exponent=  1.5800000000D+00 Coefficients=  4.5312300000D-01
   Exponent=  5.6400000000D-01 Coefficients=  2.7477400000D-01
   Exponent=  7.3450000000D-02 Coefficients=  9.7510000000D-03
S 8 1.00
   Exponent=  1.4690000000D+03 Coefficients= -1.2000000000D-04
   Exponent=  2.2050000000D+02 Coefficients= -9.2300000000D-04
   Exponent=  5.0260000000D+01 Coefficients= -4.6890000000D-03
   Exponent=  1.4240000000D+01 Coefficients= -1.7682000000D-02
   Exponent=  4.5810000000D+00 Coefficients= -4.8902000000D-02
   Exponent=  1.5800000000D+00 Coefficients= -9.6009000000D-02
   Exponent=  5.6400000000D-01 Coefficients= -1.3638000000D-01
   Exponent=  7.3450000000D-02 Coefficients=  5.7510200000D-01
S 1 1.00
   Exponent=  2.8050000000D-02 Coefficients=  1.0000000000D+00
S 1 1.00
   Exponent=  8.6400000000D-03 Coefficients=  1.0000000000D+00
P 3 1.00
   Exponent=  1.5340000000D+00 Coefficients=  2.2784000000D-02
   Exponent=  2.7490000000D-01 Coefficients=  1.3910700000D-01
   Exponent=  7.3620000000D-02 Coefficients=  5.0037500000D-01
P 1 1.00
   Exponent=  2.4030000000D-02 Coefficients=  1.0000000000D+00
P 1 1.00
   Exponent=  5.7900000000D-03 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  1.2390000000D-01 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  7.2500000000D-02 Coefficients=  1.0000000000D+00
****
Centers:    1    2    3    4    5    6    7    8    9    10
Centers:    11    12    13    14    15    16    17    18    19    20
Centers:    21    22    23    24    25    26    27    28    29    30
Centers:    31    32    33    34    35    36    37    38    39    40
Centers:    41    42    43    44    68    69    70    71
S 8 1.00
   Exponent=  6.6650000000D+03 Coefficients=  6.9200000000D-04
   Exponent=  1.0000000000D+03 Coefficients=  5.3290000000D-03
   Exponent=  2.2800000000D+02 Coefficients=  2.7077000000D-02
   Exponent=  6.4710000000D+01 Coefficients=  1.0171800000D-01
   Exponent=  2.1060000000D+01 Coefficients=  2.7474000000D-01
   Exponent=  7.4950000000D+00 Coefficients=  4.4856400000D-01
   Exponent=  2.7970000000D+00 Coefficients=  2.8507400000D-01
   Exponent=  5.2150000000D-01 Coefficients=  1.5204000000D-02
S 8 1.00
   Exponent=  6.6650000000D+03 Coefficients= -1.4600000000D-04
   Exponent=  1.0000000000D+03 Coefficients= -1.1540000000D-03
   Exponent=  2.2800000000D+02 Coefficients= -5.7250000000D-03
   Exponent=  6.4710000000D+01 Coefficients= -2.3312000000D-02
   Exponent=  2.1060000000D+01 Coefficients= -6.3955000000D-02
   Exponent=  7.4950000000D+00 Coefficients= -1.4998100000D-01
   Exponent=  2.7970000000D+00 Coefficients= -1.2726200000D-01
   Exponent=  5.2150000000D-01 Coefficients=  5.4452900000D-01
S 1 1.00
   Exponent=  1.5960000000D-01 Coefficients=  1.0000000000D+00
S 1 1.00
   Exponent=  4.6900000000D-02 Coefficients=  1.0000000000D+00
P 3 1.00
   Exponent=  9.4390000000D+00 Coefficients=  3.8109000000D-02
   Exponent=  2.0020000000D+00 Coefficients=  2.0948000000D-01
   Exponent=  5.4560000000D-01 Coefficients=  5.0855700000D-01
P 1 1.00
   Exponent=  1.5170000000D-01 Coefficients=  1.0000000000D+00
P 1 1.00
   Exponent=  4.0410000000D-02 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
D 1 1.00
   Exponent=  1.5100000000D-01 Coefficients=  1.0000000000D+00
****
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Ernie:  99 primitive shells out of 1345 were deleted.
There are  1345 symmetry adapted cartesian basis functions of A symmetry.
There are  1247 symmetry adapted basis functions of A symmetry.
  1247 basis functions,  2274 primitive gaussians,  1345 cartesian basis functions
158 alpha electrons    157 beta electrons
   nuclear repulsion energy    5537.3533870840 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=131
NAtoms= 73 NActive= 73 NUniq= 73 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 on.
R6Disp:  Grimme-D3 Dispersion energy=    -0.0078630918 Hartrees.
Nuclear repulsion after empirical dispersion term =    5537.3455239922 Hartrees.
Leave Link  301 at Mon Jun 24 08:47:53 2024, MaxMem=  1073741824 cpu:             3.2 elap:             0.2
(Enter /opt/soft/g16/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
NBasis=  1247 RedAO= T EigKep=  1.01D-06  NBF=  1247
NBsUse=  1231 1.00D-06 EigRej=  9.88D-07 NBFU=  1231
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          5 IRanWt=       -1 IRanGd=          0 AccXCQ= 1.00D-12.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM=  1336  1336  1336  1336  1336 MxSgAt= 73 MxSgA2= 73.
Leave Link  302 at Mon Jun 24 08:47:59 2024, MaxMem=  1073741824 cpu:          109.2 elap:             5.5
(Enter /opt/soft/g16/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Mon Jun 24 08:48:00 2024, MaxMem=  1073741824 cpu:             10.0 elap:             0.6
(Enter /opt/soft/g16/l401.exe)
ExpMin= 5.79D-03 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -1849.51402609113
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link  401 at Mon Jun 24 08:48:40 2024, MaxMem=  1073741824 cpu:          493.4 elap:             40.1
(Enter /opt/soft/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS=  1040.
NGot=  1073741824 LenX=  1070084609 LenY=  1068274239
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.

Cycle 1  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent=          0 FoldK=F
IRaf= 990000000 NMat=    1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
E= -1849.79589905714
DIIS: error= 1.83D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1849.79589905714    IErMin= 1 ErrMin= 1.83D-02
ErrMax= 1.83D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D+00 BMatP= 3.00D+00
IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap=    0.103 Goal= None Shift= 0.000
Gap=    0.151 Goal= None Shift= 0.000
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.34D-02 MaxDP=2.47D+00             OVMax= 3.08D-01

Cycle 2  Pass 1  IDiag  1:

gjf文件如下：
%nprocshared=20
%rwf=6CNB-inLi.rwf
%nosave
%chk=6CNB-inLi.chk
%mem=8GB
#p gen empiricaldispersion=gd3 m062x polar=gamma SCF(novaracc,noincfock) int=acc2e=12 int=ultrafine

6CNB-inLi

0 2
C                0.39612300 3.98685100 -4.47139100
C                0.70643400 5.31692600 -4.77571000
C                -1.49624000 5.50892800 -5.80487400
C                -0.21483200 6.02313200 -5.60050700
C                -2.55074900 2.13459800 -3.47158700
C                -3.50683800 3.21460600 -3.62485200
C                -4.46291000 3.44599300 -2.63289600
C                -5.14811300 4.66397800 -2.56390200
C                -5.14926100 5.47276100 -3.73632700
C                -4.24637400 5.20178400 -4.76510600
C                -5.49169100 5.30221200 -1.28980100
C                -5.79192800 6.69634300 -1.30096800
C                -6.18212100 7.31884400 -2.55206900
C                -5.87488200 6.72878400 -3.72470300
C                1.66388000 6.10019300 -3.98911400
C                1.60631700 7.52138200 -4.09033600
C                0.08200100 7.39377200 -5.97232800
C                0.95786900 8.11535500 -5.24425300
C                2.33794000 5.56993200 -2.88424800
C                1.94165200 8.31440100 -2.99363300
C                -2.94335700 7.01018900 2.53395100
C                -1.66980000 7.54372000 2.80641300
C                -3.85577000 7.71806100 1.70190200
C                -1.23432700 8.73654900 2.13916400
C                -3.55002900 9.08142000 1.42545000
C                -2.26934800 9.57635300 1.59006000
C                -3.26694700 5.64798400 2.91438400
C                -4.15152300 4.93405800 2.18311900
C                -4.79471900 5.52795200 1.03198000
C                -4.79873400 6.95117900 0.90857800
C                -5.16690600 4.73338800 -0.05399000
C                -5.48117100 7.48710100 -0.19565500
C                0.10001600 8.88236100 1.63065400
C                0.33701000 9.86410300 0.60175200
C                -1.86005200 10.82984300 0.97317200
C                -0.60572300 10.96789700 0.49687600
C                1.08181400 7.84576400 1.75988600
C                1.94148500 7.55077800 0.68581100
C                1.93281400 8.36090600 -0.48469100
C                1.26274600 9.61371200 -0.39502400
C                2.68989800 6.30840900 0.66398900
C                3.00332400 5.72918300 -0.51618000
C                2.61416600 6.35280800 -1.76189200
C                2.26070400 7.73702600 -1.75392100
H                -2.83045200 1.27305000 -2.87112900
H                1.10042100 3.37118600 -3.91856200
H                -4.49923800 2.74850000 -1.80060000
H                -4.17206700 5.92830300 -5.56935600
H                -2.21659300 6.14834300 -6.30735400
H                -0.49741200 7.85328000 -6.76878900
H                1.10795500 9.17452500 -5.43572700
H                -4.32090700 3.87989300 2.38760000
H                -2.70440000 5.18585900 3.72176500
H                -0.98586600 6.96935300 3.42592700
H                -4.27429700 9.70746400 0.91191900
H                -5.60232500 8.56196100 -0.29585600
H                -5.01203300 3.66123000 0.03330300
H                -2.61319800 11.59323700 0.79676100
H                -0.31824600 11.84574400 -0.07566900
H                1.33808900 10.32855500 -1.20957800
H                3.46346500 4.74474100 -0.54932000
H                1.09448700 7.19704100 2.63192600
H                -0.53271300 1.52796700 -3.74457400
H                -6.05705900 7.23130200 -4.67095600
H                2.88847700 5.80547600 1.60710200
H                2.48825300 4.49723200 -2.79611600
H                1.75625900 9.38202800 -3.06949800
C                -3.28310800 4.19588900 -4.63120000
C                -1.29670600 2.27379800 -3.94777000
C                -1.91894000 4.34797800 -5.14798000
C                -0.90706400 3.50405800 -4.61061500
H                -6.62105400 8.31262200 -2.52164000
Li             -0.99932700 7.81672900 0.38182900

253.6nm 589.3nm 1340nm

H    0
S 3 1.00
   13.0100000             0.0196850
   1.9620000             0.1379770
   0.4446000             0.4781480
S 1 1.00
   0.1220000             1.0000000
P 1 1.00
   0.7270000             1.0000000
****
Li    0
S 8 1.00
1469.0000000             0.0007660
220.5000000             0.0058920
   50.2600000             0.0296710
   14.2400000             0.1091800
   4.5810000             0.2827890
   1.5800000             0.4531230
   0.5640000             0.2747740
   0.0734500             0.0097510
S 8 1.00
1469.0000000          -0.0001200
220.5000000          -0.0009230
   50.2600000          -0.0046890
   14.2400000          -0.0176820
   4.5810000          -0.0489020
   1.5800000          -0.0960090
   0.5640000          -0.1363800
   0.0734500             0.5751020
S 1 1.00
   0.0280500             1.0000000
S 1 1.00
   0.0086400             1.0000000
P 3 1.00
   1.5340000             0.0227840
   0.2749000             0.1391070
   0.0736200             0.5003750
P 1 1.00
   0.0240300             1.0000000
P 1 1.00
   0.0057900             1.0000000
D 1 1.00
   0.1239000             1.0000000
D 1 1.00
   0.0725000             1.0000000
****
C    0
S 8 1.00
6665.0000000             0.0006920
1000.0000000             0.0053290
228.0000000             0.0270770
   64.7100000             0.1017180
   21.0600000             0.2747400
   7.4950000             0.4485640
   2.7970000             0.2850740
   0.5215000             0.0152040
S 8 1.00
6665.0000000          -0.0001460
1000.0000000          -0.0011540
228.0000000          -0.0057250
   64.7100000          -0.0233120
   21.0600000          -0.0639550
   7.4950000          -0.1499810
   2.7970000          -0.1272620
   0.5215000             0.5445290
S 1 1.00
   0.1596000             1.0000000
S 1 1.00
   0.0469000             1.0000000
P 3 1.00
   9.4390000             0.0381090
   2.0020000             0.2094800
   0.5456000             0.5085570
P 1 1.00
   0.1517000             1.0000000
P 1 1.00
   0.0404100             1.0000000
D 1 1.00
   0.5500000             1.0000000
D 1 1.00
   0.1510000             1.0000000
****

作者
Author: wzkchem5 时间: 2024-6-27 14:37
高斯进程终止了吗？

作者
Author: qf_code 时间: 2024-6-27 15:34

wzkchem5 发表于 2024-6-27 14:37
高斯进程终止了吗？

进程终止了

作者
Author: mfdsrax2 时间: 2024-6-27 16:15
out文件里没有看到报错信息，报的什么错？

作者
Author: wzkchem5 时间: 2024-6-27 17:18

qf_code 发表于 2024-6-27 08:34
进程终止了

检查是不是因为计算时间达到了排队系统的上限，被排队系统杀死的；或者被其他人杀掉了进程；或者因为操作系统的其他问题导致进程死掉了

作者
Author: qf_code 时间: 2024-6-27 22:24

wzkchem5 发表于 2024-6-27 17:18
检查是不是因为计算时间达到了排队系统的上限，被排队系统杀死的；或者被其他人杀掉了进程；或者因为操作 ...

好的，谢谢老师，我参考一下

作者
Author: qf_code 时间: 2024-6-27 22:26

mfdsrax2 发表于 2024-6-27 16:15
out文件里没有看到报错信息，报的什么错？

我百度搜Cycle 2 Pass 1 IDiag 1 ，就以为是报错，后来仔细看，应该是计算没结束就停下了，现在排查因该是计算第二超级极化率要求硬件配置太高，估计容易掉点

作者
Author: 乐平 时间: 2024-6-27 22:32

qf_code 发表于 2024-6-27 22:26
我百度搜Cycle 2 Pass 1 IDiag 1 ，就以为是报错，后来仔细看，应该是计算没结束就停下了，现在排查 ...

20 CPU核心，才给 8 GB 内存？

作者
Author: wzkchem5 时间: 2024-6-28 02:20

qf_code 发表于 2024-6-27 15:26
我百度搜Cycle 2 Pass 1 IDiag 1 ，就以为是报错，后来仔细看，应该是计算没结束就停下了，现在排查 ...

你根本就没算到第二超极化率部分，是SCF部分出的问题，根本跟第二超极化率的硬件配置无关

作者
Author: sobereva 时间: 2024-6-28 05:13

作者
Author: sobereva 时间: 2024-6-28 05:15
Q：Gaussian任务没有报错，但是却停了怎么办？
A：有以下可能原因
1 巧合。尝试重算，或者尝试其它也能达到类似目的的关键词再试
2 Gaussian的bug。尝试其它版本或其它平台的Gaussian
3 当前Gaussian版本和软件环境有兼容性问题。尝试其它版本或其它平台的Gaussian。对于Linux尝试装其它版本或其它发行版Linux再试，对于Windows把各种安全防护程序都关掉再试
4 任务被bad people杀了。重算，并找管理员告状
5 被任务作业调度系统杀了（如超过了任务执行时间上限等原因），咨询管理员
6 内存分配得不够。增大%mem或配置文件里的默认的内存设置。也可能虽然内存分配得够，但实际空余物理内存不够，或者一开始空余物理内存够但运行中途有其它程序占了过多内存
7 计算机硬件不稳定，检修或换成其它机子

作者
Author: qf_code 时间: 2024-6-28 12:39

sobereva 发表于 2024-6-28 05:15
Q：Gaussian任务没有报错，但是却停了怎么办？
A：有以下可能原因
1 巧合。尝试重算，或者尝试其它也能达 ...

好的好的，我去试试，谢谢

作者
Author: qf_code 时间: 2024-6-28 12:40

乐平发表于 2024-6-27 22:32
20 CPU核心，才给 8 GB 内存？

我已经改了配置啥的，重新计算试试，谢谢

作者
Author: qf_code 时间: 2024-7-2 07:45

mfdsrax2 发表于 2024-6-27 16:15
out文件里没有看到报错信息，报的什么错？

CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=966 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=967 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=968 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=969 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=970 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=971 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=972 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=973 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=974 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=975 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=976 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=977 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=978 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=979 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=980 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=981 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=982 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=983 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=984 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=985 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=986 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=987 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=988 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=989 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=990 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=991 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=992 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=993 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=994 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=995 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=996 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=997 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=998 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=999 NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
IMat=    1 ErrA=  0.00D+00
IMat=    1 ErrB=  0.00D+00
CalDSu exits because no D1Ps are significant.
LinEq1:  Iter=*** NonCon=    3 RMS=0.00D+00 Max=0.00D+00 NDo=    3
CPHF failed to converge in LinEq1.
Error termination via Lnk1e in /data/home/dfcs_user023/software/G09E01/g09/l1002.exe at Mon Jul  1 09:18:04 2024.
Job cpu time:    216 days  7 hours 17 minutes 16.0 seconds.
File lengths (MBytes):  RWF= 424987 Int=    0 D2E=    0 Chk= 150 Scr=    1

老师，后面出现这个问题终止了，是不是因为被挤掉了

作者
Author: mfdsrax2 时间: 2024-7-2 11:35
不是，这个是报错了，CPHF不收敛。
CPHF failed to converge in LinEq1.

论坛有人遇到类似问题，可以参考调整关键词再重算
http://bbs.keinsci.com/thread-15507-1-1.html
http://bbs.keinsci.com/thread-13791-1-1.html

作者
Author: qf_code 时间: 2024-7-2 14:15

mfdsrax2 发表于 2024-7-2 11:35
不是，这个是报错了，CPHF不收敛。
CPHF failed to converge in LinEq1.

好的好的，谢谢

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