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标题: ADMP计算频繁自动终止原因 [打印本页]

作者
Author: 高章磊 时间: 2023-11-2 12:49
标题: ADMP计算频繁自动终止原因
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！

作者
Author: wzkchem5 时间: 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

作者
Author: 高章磊 时间: 2023-11-6 09:19

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:
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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......
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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.
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>>>>>>>>>> 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

作者
Author: wzkchem5 时间: 2023-11-6 16:42

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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