计算化学公社

标题: small coef for 问题 [打印本页]

作者
Author: 2833982824 时间: 2015-11-22 15:11
标题: small coef for 问题
高斯优化结构，出现Rare condition: small coef for，如何解决呢？具体内容如下： Leave Link  401 at Sat Nov 21 02:31:50 2015, MaxMem=  400000000 cpu:    91.7 (Enter /usr/local/g09/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
   1056370 words used for storage of precomputed grid.
IEnd=    3010276 IEndB=    3010276 NGot= 400000000 MDV= 397647165
LenX= 397647165 LenY= 397006365
Fock matrices will be formed incrementally for  20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.

Cycle 1  Pass 0  IDiag  1:
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    0 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
E= -3146.32967510938
DIIS: error= 1.10D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -3146.32967510938    IErMin= 1 ErrMin= 1.10D-03
ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.87D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap=    0.021 Goal= None Shift= 0.000
GapD= 0.021 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=5.50D-04 MaxDP=1.11D-02             OVMax= 4.63D-03

Cycle 2  Pass 0  IDiag  1:
RMSU=  9.68D-05 CP:  9.99D-01
E= -3146.32980608292    Delta-E=    -0.000130973540 Rises=F Damp=T
DIIS: error= 8.18D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -3146.32980608292    IErMin= 2 ErrMin= 8.18D-04
ErrMax= 8.18D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 3.87D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03
Coeff-Com: -0.303D+01 0.403D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:    -0.301D+01 0.401D+01
Gap=    0.015 Goal= None Shift= 0.000
RMSDP=3.81D-04 MaxDP=8.14D-03 DE=-1.31D-04 OVMax= 3.04D-03

Cycle 3  Pass 0  IDiag  1:
RMSU=  1.11D-04 CP:  9.97D-01  3.00D+00
E= -3146.33028861421    Delta-E=    -0.000482531292 Rises=F Damp=F
DIIS: error= 3.11D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -3146.33028861421    IErMin= 3 ErrMin= 3.11D-04
ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 2.24D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03
Coeff-Com: -0.111D+01 0.145D+01 0.664D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff:    -0.111D+01 0.144D+01 0.665D+00
Gap=    0.015 Goal= None Shift= 0.000
RMSDP=5.88D-05 MaxDP=1.91D-03 DE=-4.83D-04 OVMax= 2.82D-02

Cycle 4  Pass 0  IDiag  1:
RMSU=  4.15D-05 CP:  9.97D-01  3.00D+00  9.84D-01
E= -3146.32988282154    Delta-E=       0.000405792676 Rises=F Damp=F
DIIS: error= 2.83D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -3146.33028861421    IErMin= 3 ErrMin= 3.11D-04
ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 4.96D-06
IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01
Coeff-Com: -0.781D+00 0.101D+01 0.693D+00 0.809D-01
Coeff-En: 0.000D+00 0.000D+00 0.995D+00 0.454D-02
Coeff:    -0.124D+00 0.159D+00 0.948D+00 0.166D-01
Gap=    0.015 Goal= None Shift= 0.000
RMSDP=2.40D-05 MaxDP=4.99D-04 DE= 4.06D-04 OVMax= 6.05D-03

Cycle 5  Pass 0  IDiag  1:
RMSU=  5.95D-06 CP:  9.97D-01  3.00D+00  9.60D-01  1.38D+00
E= -3146.32965840254    Delta-E=       0.000224419000 Rises=F Damp=F
DIIS: error= 3.49D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin= -3146.33028861421    IErMin= 3 ErrMin= 3.11D-04
ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 4.96D-06
IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01
Rare condition: small coef for

作者
Author: sobereva 时间: 2015-11-22 16:15
这不是错误提示。
如果这就是输出的末尾，说明程序因为不明原因或bug意外中断，重算再试

作者
Author: 2833982824 时间: 2015-11-23 11:20
sobereva老师，对，这个就是文件输出的末尾，看来是中断了。请教bug中断是什么意思？谢谢！

作者
Author: sobereva 时间: 2015-11-23 19:25

2833982824 发表于 2015-11-23 11:20
sobereva老师，对，这个就是文件输出的末尾，看来是中断了。请教bug中断是什么意思？谢谢！

就是程序自己的bug导致莫名其妙的中断

作者
Author: 2833982824 时间: 2015-11-25 17:06
哦，明白了，谢谢老师！昨天出去了所以没看消息，再次感谢！

欢迎光临计算化学公社 (http://bbs.keinsci.com/)