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标题: 求助freq作业是否是正常结束还是报错 [打印本页]

作者
Author: Lemon- 时间: 2019-8-24 11:13
标题: 求助freq作业是否是正常结束还是报错
大家好,我的振动分析作业最后结束是这样的,第一次遇见这样的,不知道是报错还是正常结束的作业.一般不都是 Normal termination of Gaussian 09这样的提示吗?这种属于什么情况呢?麻烦大家给看看,谢谢了

Error on total polarization charges =  0.07217
SCF Done:  E(UB3LYP) =  -3979.10686246    A.U. after 40 cycles
         NFock= 40  Conv=0.15D-08    -V/T= 2.0197
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 1.0096 S= 0.6223
<L.S>= 0.000000000000E+00
KE= 3.902054593889D+03 PE=-3.798347229595D+04 EE= 1.578483701450D+04
SMD-CDS (non-electrostatic) energy    (kcal/mol) =    15.37
(included in total energy above)
Annihilation of the first spin contaminant:
S**2 before annihilation    1.0096, after    0.0810
Leave Link  502 at Sat Aug 24 16:02:00 2019, MaxMem=  2013265920 cpu:    27920.6
(Enter /share/apps/g09d01/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1  1192
NBasis=  1192 NAE= 286 NBE= 286 NFC=    0 NFV=    0
NROrb= 1192 NOA= 286 NOB= 286 NVA= 906 NVB= 906

**** Warning!!: The smallest alpha delta epsilon is  0.88694351D-01

**** Warning!!: The smallest beta delta epsilon is  0.89450291D-01

Leave Link  801 at Sat Aug 24 16:02:01 2019, MaxMem=  2013265920 cpu:       0.5
(Enter /share/apps/g09d01/g09/l1101.exe)
Using compressed storage, NAtomX= 146.
Will process 147 centers per pass.
PrsmSu:  requested number of processors reduced to: 5 ShMem 1 Linda.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 99235 NPrTT=  622615 LenC2= 59157 LenP2D=  172652.
LDataN:  DoStor=T MaxTD1= 5 Len=  102
Number of processors reduced to 2 by ecpmxn.
R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient.
Leave Link 1101 at Sat Aug 24 16:02:30 2019, MaxMem=  2013265920 cpu:    169.6
(Enter /share/apps/g09d01/g09/l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Sat Aug 24 16:02:54 2019, MaxMem=  2013265920 cpu:    155.8
(Enter /share/apps/g09d01/g09/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 146.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 2013264648.
G2DrvN: will do 37 centers at a time, making 4 passes.
G2DrvN:  IPasSy=1 do centers 0 through 36.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
FoFJK:  IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=       0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl= 3107 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
G2DrvN:  IPasSy=1 do centers 37 through 73.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers 74 through  110.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers  111 through  146.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps= 6.0000, EpsInf= 1.7778)
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
GePol: Maximum number of non-zero 1st derivatives =    393
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
Leave Link 1110 at Sat Aug 24 17:46:04 2019, MaxMem=  2013265920 cpu:    49515.3
(Enter /share/apps/g09d01/g09/l1002.exe)
Minotr:  UHF open shell wavefunction.
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=1111111111111111111111111111111111111111111111
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps= 6.0000, EpsInf= 1.7778)
      Direct CPHF calculation.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
      Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
      NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
      MDV= 2013262072 using IRadAn=    2.
Generate precomputed XC quadrature information.
      Solving linear equations simultaneously, MaxMat=    72.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 610000000 NMat=  72 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0.
      There are 441 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=    3.
441 vectors produced by pass  0 Test12= 5.18D-13 1.00D-09 XBig12= 4.68D+03 2.73D+01.
AX will form 72 AO Fock derivatives at one time.
441 vectors produced by pass  1 Test12= 5.18D-13 1.00D-09 XBig12= 1.13D+03 4.69D+00.
441 vectors produced by pass  2 Test12= 5.18D-13 1.00D-09 XBig12= 1.57D+01 3.49D-01.

作者
Author: granvia 时间: 2019-8-24 12:35
貌似没算完。是不是超出机时限制了。

作者
Author: Warm_Cloud 时间: 2019-8-24 12:52
在做CPSCF的计算，计算量很大，慢慢等吧。

作者
Author: sobereva 时间: 2019-8-25 00:25
用top看一下，如果任务已经没了，看以下文字。如果还在跑着，耐心等着

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
2 Gaussian的bug。尝试尝试其它版本或其它平台的Gaussian
3 当前Gaussian版本和运行环境有兼容性问题。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。也尝试指定不同的核数和内存使用量再试。或者换成其它机子

作者
Author: Lemon- 时间: 2019-8-26 09:03

granvia 发表于 2019-8-24 12:35
貌似没算完。是不是超出机时限制了。

好像是的重新提交算完正常结束啦谢谢啦

作者
Author: Lemon- 时间: 2019-8-26 09:04

Warm_Cloud 发表于 2019-8-24 12:52
在做CPSCF的计算，计算量很大，慢慢等吧。

嗯呐谢谢啦重新提交了已经正常结束了

作者
Author: Lemon- 时间: 2019-8-26 09:05

sobereva 发表于 2019-8-25 00:25
用top看一下，如果任务已经没了，看以下文字。如果还在跑着，耐心等着

Q：Gaussian任务没有报错，但是却 ...

谢谢sob老师,我尝试重算,已经正常结束了.老师厉害

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