ADMP计算频繁自动终止原因

高章磊 · 发表于 Post on 2023-11-2 12:49:28

简单说明一下问题：
1.我近期一直在进行ADMP计算，计算分子中有铁原子有磷原子，其他都是碳氢原子工九十多个原子，不知道算不算大体系。（出于保密原因不能透露具体结构式）
2.在进行ADMP计算时开始时发现分子内存在明显的规律性变化，以下简称“振动”。所以我进行了很多不同温度以及RNG seeds的计算都能正常跑完且符合了我们之前的猜想。
3.我的计算开始一直局限于电荷为+1自旋多重度为2的条件下进行的，一直都能正常跑完一千多步。但是教授和我商量要更改参数计算电荷为+2，自旋多重度为1和3下的计算。其中电荷和自旋多重度组合为（+2,1）的能正常跑完计算。而组合为（+2,3）的每次在跑到270步左右的时候都会因为不明原因自动停止。
4.我们检查了停止时刻GaussView中的分子结构以及S**2值都没有问题（结构很正常没有出现很严重的变形之类的，S**2的值变化也很小SCF的收束也应该没问题才对）。

综上所述，有没有哪位大神能给指点一下迷津。万分感谢！

wzkchem5 · 发表于 Post on 2023-11-2 17:55:45

贴一下自动停止的输出文件的最后几百行，可以删掉敏感信息（如分子坐标等），但其他部分尽量保留

高章磊 · 发表于 Post on 2023-11-6 09:19:53

wzkchem5 发表于 2023-11-2 17:55
贴一下自动停止的输出文件的最后几百行，可以删掉敏感信息（如分子坐标等），但其他部分尽量保留

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Cartesian Forces:  Max    0.125004357 RMS    0.035914413
TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ

ADMP step 261
Frobenius norm of [F,P] =    6.013470-154
Current gradient on entry to l121
I= 1 X=  -7.800226442797D-02 Y=  -7.112541916459D-02 Z=  -6.294287927429D-02
I= 2 X=  -1.028442011297D-02 Y= 9.537275873530D-04 Z=  -5.284719282965D-02
I= 3 X= 3.445606385877D-02 Y=  -1.162087573830D-02 Z=  -3.209553338874D-02
I= 4 X=  -3.414746846515D-02 Y=  -9.190686903046D-02 Z=  -2.312406966759D-02
I= 5 X=  -3.823660438330D-02 Y= 6.004084682164D-02 Z= 6.944353954694D-02
此处省略坐标......

Summary information for step 261
Time (fs) 26.100000
EKinC    =    0.4286075; EKinPA =    0.0000000; EKinPB =    0.0000000
EKin    =    0.4286075; EPot =  -3461.3568903; ETot =  -3460.9282828
ETot-EKinP =  -3460.9282828
Adiabaticity Index = 0.0000D+00
Total Fictitiious Kinetic Energy =    0.0000000
Integrand for the Velocity-Velocity Auto-Correlation  Function =  -1.360395921173D-01
Angular momentum
JX = -0.1002421741D-12  JY = -0.1576321157D-11  JZ =  0.4923245959D-13
Jtot =  0.1580272356D-11 H-BAR;  J (Quantum Number) =  0.0000000000D+00
Total energy  -3.460928283D+03  Delta-E  -2.496225D-06 A.U.
Total angular momentum 1.580272D-12  Delta-A  -7.164263D-14 h-bar
Tr(PA)-NA = -1.880D+02
Tr(PA**2-PA) =  0.000D+00
Tr[(PA**2-PA)**2] =  0.000D+00
Tr(PB)-NB = -1.860D+02
Tr(PB**2-PB) =  0.000D+00
Tr[(PB**2-PB)**2] =  0.000D+00
Cartesian coordinates:
I= 1 X=  -6.646742573117D-01 Y=  -1.332251221403D+00 Z=  -1.264595056854D-01
I= 2 X=  -4.197236514221D+00 Y= 1.077404628715D+00 Z=  -5.899041482139D+00
I= 3 X= 5.314044851726D+00 Y= 9.446633821563D-02 Z=  -1.719674786096D+00
I= 4 X= 4.058068904615D+00 Y=  -4.799462185949D+00 Z= 1.850482948973D+00
I= 5 X=  -1.264856288856D+00 Y= 3.383936510847D+00 Z= 4.550101311663D+00
此处省略坐标......
MW Cartesian velocity:
I= 1 X= 4.178227220379D+13 Y= 6.121889860045D+13 Z= 2.762300506794D+13
I= 2 X=  -5.729577072034D+13 Y=  -1.902619092870D+13 Z= 9.438676411808D+13
I= 3 X= 8.467538467303D+12 Y=  -5.254759352129D+13 Z= 2.017636799466D+12
I= 4 X=  -1.141234698181D+14 Y=  -3.002100155592D+13 Z=  -5.218930458397D+12
此处省略坐标......
TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ-TRJ
Symmetry turned off by external request.
Stoichiometry C48H47FeP(2+,3)
Framework group  C1[X(C48H47FeP)]
Deg. of freedom 285
Full point group                C1    NOp 1
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       26          0    -0.351431 -0.704561 -0.066721
   2       15          0    -2.221626 0.569957 -3.120737
   3       6          0       2.812194 0.049189 -0.909975
   4       6          0       2.145701 -2.540206 0.979158
此处省略坐标......
---------------------------------------------------------------------
Rotational constants (GHZ):          0.0719810          0.0551660          0.0502940
Standard basis: 6-31G(d) (6D, 7F)
869 basis functions,  1688 primitive gaussians, 872 cartesian basis functions
188 alpha electrons    186 beta electrons
   nuclear repulsion energy    7879.0906076808 Hartrees.
NAtoms= 97 NActive= 97 NUniq= 97 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 off.
One-electron integrals computed using PRISM.
NBasis= 869 RedAO= T EigKep=  3.44D-04  NBF= 869
NBsUse= 869 1.00D-06 EigRej= -1.00D+00 NBFU= 869
Initial guess from the checkpoint file:  "admp-2000k-2.1-default.chk"
B after Tr= -0.000139 -0.000066 -0.000142
      Rot= 1.000000 -0.000015 0.000005 -0.000006 Ang=  -0.00 deg.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0699 S= 1.0231
ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 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
Symmetry not used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within2000 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    6 forward-backward iterations
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -3461.35863241    A.U. after 2001 cycles
         NFock=***  Conv=0.21D-04    -V/T= 2.0062
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0705 S= 1.0233
<L.S>=  0.00000000000
Annihilation of the first spin contaminant:
S**2 before annihilation    2.0705, after    2.0022
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/g16/g16/l502.exe at Wed Nov  1 12:04:11 2023.
Job cpu time:    37 days  7 hours 34 minutes 28.5 seconds.
Elapsed time:    1 days 14 hours 49 minutes 13.8 seconds.
File lengths (MBytes):  RWF= 849 Int=    0 D2E=    0 Chk= 141 Scr=    1

wzkchem5 · 发表于 Post on 2023-11-6 16:42:31

高章磊发表于 2023-11-6 02:19
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Cartesian Forces: Max ...

检查最后一帧结构是否合理，如果不合理，调整后再算；如果合理，按http://sobereva.com/61逐一尝试，所有方法都试过还不行再来问

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[Gaussian/gview] ADMP计算频繁自动终止原因