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wangkaibo123荣誉版主 (职业作家)
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[求助]
计算ECD出错，请求解决办法 谢谢 已有2人参与
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计算ecd输出log文件如下错误，请问怎么解决，谢谢 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 24 NMax= 17. CISAX will form 17 AO SS matrices at one time. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 13. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 9 NSing= 0. New state 1 was old state 4 New state 3 was old state 1 New state 4 was old state 10 New state 5 was old state 14 New state 6 was old state 12 New state 7 was old state 3 New state 10 was old state 13 New state 11 was old state 6 New state 12 was old state 5 New state 13 was old state 18 New state 14 was old state 7 New state 15 was old state 28 New state 16 was old state 34 New state 17 was old state 16 New state 18 was old state 15 New state 19 was old state 11 New state 20 was old state 44 New state 21 was old state 26 New state 22 was old state 17 New state 23 was old state 20 New state 24 was old state 19 New state 25 was old state 24 New state 26 was old state 23 New state 27 was old state 22 New state 28 was old state 21 New state 29 was old state 74 New state 30 was old state 46 New state 31 was old state 70 New state 32 was old state 58 New state 33 was old state 25 New state 34 was old state 48 New state 35 was old state 36 New state 36 was old state 69 New state 37 was old state 40 New state 38 was old state 47 New state 40 was old state 35 New state 41 was old state 56 New state 42 was old state 31 New state 43 was old state 30 New state 44 was old state 32 New state 45 was old state 33 New state 46 was old state 29 New state 47 was old state 76 New state 48 was old state 94 New state 49 was old state 72 New state 50 was old state 52 New state 52 was old state 71 New state 53 was old state 42 New state 54 was old state 41 New state 55 was old state 75 New state 56 was old state 37 New state 57 was old state 38 New state 58 was old state 50 New state 59 was old state 57 New state 60 was old state 54 New state 61 was old state 62 New state 62 was old state 53 New state 63 was old state 55 New state 64 was old state 82 New state 65 was old state 49 New state 66 was old state 64 New state 67 was old state 92 New state 68 was old state 63 New state 69 was old state 80 New state 70 was old state 60 New state 71 was old state 59 New state 72 was old state 61 New state 73 was old state 100 New state 74 was old state 68 New state 75 was old state 67 New state 76 was old state 65 New state 77 was old state 88 New state 78 was old state 84 New state 79 was old state 87 New state 80 was old state 66 New state 81 was old state 91 No map to state 82 New state 83 was old state 27 New state 84 was old state 99 No map to state 85 New state 86 was old state 43 New state 87 was old state 86 New state 88 was old state 83 New state 89 was old state 79 New state 90 was old state 96 New state 91 was old state 90 New state 92 was old state 95 New state 93 was old state 45 New state 94 was old state 89 New state 95 was old state 85 New state 96 was old state 77 No map to state 97 No map to state 98 No map to state 99 No map to state 100 Excitation Energies [eV] at current iteration: Root 1 : 2.000675156810561 Root 2 : 2.486423948603634 Root 3 : 2.505732354568755 Root 4 : 2.646963743047424 Root 5 : 2.821544095583818 Root 6 : 2.921506432996899 Root 7 : 2.941241622424656 Root 8 : 2.951357680764246 Root 9 : 2.991756492856800 Root 10 : 3.195474796355566 Root 11 : 3.212520897663110 Root 12 : 3.232151165835580 Root 13 : 3.351080419103773 Root 14 : 3.706640672191460 Root 15 : 4.026412957468033 Root 16 : 4.156959126597187 Root 17 : 4.245568008814246 Root 18 : 4.247998476739885 Root 19 : 4.265694394232679 Root 20 : 4.274889005620115 Root 21 : 4.344083410308818 Root 22 : 4.548558858705961 Root 23 : 4.597781009680696 Root 24 : 4.602719930344507 Root 25 : 4.664649841171502 Root 26 : 4.714224187672270 Root 27 : 4.773739639223598 Root 28 : 4.816111570747545 Root 29 : 4.819303530478352 Root 30 : 4.852124383000128 Root 31 : 4.971286154038867 Root 32 : 5.005480318407746 Root 33 : 5.093907667691453 Root 34 : 5.128274442914431 Root 35 : 5.148850911248678 Root 36 : 5.180497942542988 Root 37 : 5.191577495894823 Root 38 : 5.207970495958445 Root 39 : 5.245449196994073 Root 40 : 5.261464449266805 Root 41 : 5.276662606600314 Root 42 : 5.293618163331117 Root 43 : 5.328964842948588 Root 44 : 5.333188144616248 Root 45 : 5.339655317795204 Root 46 : 5.346874067345240 Root 47 : 5.505085356804560 Root 48 : 5.511181440838540 Root 49 : 5.528201631680966 Root 50 : 5.545796259393151 Root 51 : 5.559172494344505 Root 52 : 5.577135106115621 Root 53 : 5.577538472533460 Root 54 : 5.594339213589421 Root 55 : 5.604453699949936 Root 56 : 5.631841048930457 Root 57 : 5.644134370021890 Root 58 : 5.663775263617174 Root 59 : 5.678876875116933 Root 60 : 5.692604269616581 Root 61 : 5.700709508973492 Root 62 : 5.717401011691415 Root 63 : 5.782610380048925 Root 64 : 5.811459551696244 Root 65 : 5.825433690753294 Root 66 : 5.833575667904753 Root 67 : 5.841086614685516 Root 68 : 5.852099040797002 Root 69 : 5.891623575000282 Root 70 : 5.903482929774745 Root 71 : 5.905847130429555 Root 72 : 5.910415518230401 Root 73 : 5.917213354893877 Root 74 : 5.967732208522289 Root 75 : 5.967943998585618 Root 76 : 5.986825191580022 Root 77 : 5.995497210957501 Root 78 : 6.006621809752886 Root 79 : 6.034368223852514 Root 80 : 6.042922009801642 Root 81 : 6.054734483840686 Root 82 : 6.071228173438608 Root 83 : 6.089177231541835 Root 84 : 6.108465907686154 Root 85 : 6.124005296621914 Root 86 : 6.142207998848845 Root 87 : 6.171161866588037 Root 88 : 6.178178930771812 Root 89 : 6.190184849612374 Root 90 : 6.190901366871831 Root 91 : 6.192971220569700 Root 92 : 6.201708253049475 Root 93 : 6.254423938914206 Root 94 : 6.288685351740476 Root 95 : 6.306157101676242 Root 96 : 6.307285860040444 Root 97 : 6.311642798782271 Root 98 : 6.313938769988121 Root 99 : 6.320900230269576 Root 100 : 6.321673086392051 Iteration 2 Dimension 600 NMult 600 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 12 NMax= 17. CISAX will form 17 AO SS matrices at one time. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 13. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 13 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 16 NPass= 12 NMax= 17. CISAX will form 17 AO SS matrices at one time. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 17. NMat= 17 NSing= 13. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 17 NSing= 0. NMat= 13 NSing= 0. DiagDN has N= 600 LTot= 1832 but NE2= 299 cannot use DSYEVD. DiagDN has N= 600 LTot= 1832 but NE2= 299 cannot use DSYEVD. Renormalizing I= 95 Err= 4.89D-03 Renormalizing I= 96 Err= 5.86D-03 Renormalizing I= 97 Err= 3.15D-03 Renormalizing I= 98 Err= 2.88D-03 Renormalizing I= 99 Err= 2.90D-03 Renormalizing I=100 Err= 6.82D-03 Erroneous write. Write -1 instead of 240. fd = 5 orig len = 240 left = 240 g_write |
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Erroneous write. Write -1 instead of 240. fd = 5 orig len = 240 left = 240 g_write ----------------- 从以上错误推测估计你的计算要写很大的rwf，需要很多的空间。如果在windows下计算出错，楼主请转到linux下计算估计就解决这个出错的问题了。如果在linux下出错，那么给rwf文件夹留够足量的空间。 在windows里可以把rwf文件进行设置，比如：%rwf=1.rwf,2gb,2.rwf,2gb,3.rwf,2gb,4.rwf,2gb,5.rwf,-1 Have a fun！ |
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你看输出文件最后倒数第二行，例如 File lengths (MBytes): RWF= 426 ，这个RWF文件大小，就可以预知RWF的大小了。 linux下将rwf文件劈裂，%rwf=1.rwf, 2gb, 2.rwf, 2gb, 3.rwf, 2gb, 4.rwf, 2gb, 5.rwf, -1。1~4每个rwf文件2gb，5.rwf文件将写硬盘剩余空间。如果还是不清楚的话，请直接参考G09使用说明书。 |
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Cycle 47 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.62D+00 1.24D+00 2.12D+00 3.00D+00 CP: 8.57D-01 1.50D+00 E= -1297.23684482909 Delta-E= -0.000000001331 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 47 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -1297.23684485843 IErMin= 1 ErrMin= 6.30D-09 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 4.07D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-18 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.163D+00 0.646D+00-0.152D+00 0.176D+01-0.132D+01 0.886D+00 Coeff-Com: -0.164D+01-0.760D+00 0.210D+01-0.817D+00-0.272D+01 0.229D+01 Coeff-Com: 0.243D+00 0.446D+00-0.124D+00 Coeff: 0.163D+00 0.646D+00-0.152D+00 0.176D+01-0.132D+01 0.886D+00 Coeff: -0.164D+01-0.760D+00 0.210D+01-0.817D+00-0.272D+01 0.229D+01 Coeff: 0.243D+00 0.446D+00-0.124D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=4.31D-07 DE=-1.33D-09 OVMax= 1.01D-09 Error on total polarization charges = 0.03187 SCF Done: E(RB+HF-LYP) = -1297.23684483 A.U. after 47 cycles Convg = 0.8186D-08 -V/T = 2.0092 S**2 = 0.0000 KE= 1.285400111292D+03 PE=-7.720644251143D+03 EE= 2.789543790305D+03 -------------------------------------------------------------------- Variational C-PCM results ========================= <psi(f)| H |psi(f)> (a.u.) = -1297.190514 <psi(f)|H+V(f)/2|psi(f)> (a.u.) = -1297.236845 Total free energy in solution: with all non electrostatic terms (a.u.) = -1297.224955 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -29.07 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 32.09 Dispersion energy (kcal/mol) = -26.38 Repulsion energy (kcal/mol) = 1.75 Total non electrostatic (kcal/mol) = 7.46 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 17.58 -0.050 -1.05 1.69 -1.56 2 C2 17.56 -0.052 -1.04 1.69 -1.56 3 C3 14.36 -0.028 -0.40 1.67 -1.46 4 C4 1.98 -0.001 -0.01 0.37 -0.22 5 C5 1.97 -0.002 -0.01 0.37 -0.22 6 C6 14.46 -0.032 -0.49 1.68 -1.47 7 C7 3.52 -0.018 -0.09 0.57 -0.41 8 C8 1.15 -0.001 -0.01 0.28 -0.13 9 C9 2.36 -0.011 -0.09 0.53 -0.26 10 C10 3.67 -0.026 -0.20 0.60 -0.43 11 O11 14.89 0.157 -2.32 1.82 -1.50 12 O12 13.44 0.159 -2.62 1.71 -1.38 13 C13 13.37 -0.055 -0.37 2.08 -1.33 14 C14 6.18 -0.043 -0.51 0.72 -0.59 15 O15 4.64 0.045 -0.48 0.78 -0.49 16 C16 0.94 0.002 0.00 0.20 -0.07 17 C17 1.39 0.002 -0.01 0.36 -0.14 18 C18 14.29 -0.012 -0.16 1.72 -1.50 19 C19 2.47 -0.001 0.00 0.38 -0.22 20 C20 2.39 -0.003 -0.01 0.38 -0.22 21 C21 12.12 -0.011 -0.66 1.62 -1.20 22 C22 2.52 -0.014 -0.02 0.51 -0.26 23 O23 0.00 0.000 0.00 0.07 0.00 24 C24 49.02 -0.118 -0.65 4.53 -2.87 25 O25 19.73 -0.073 -6.48 2.16 -2.10 26 O26 19.68 0.069 -2.64 2.16 -1.90 27 O27 11.68 0.143 -2.74 1.45 -1.13 Added spheres: 101.55 -0.058 -6.04 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -1297.23684483 a.u. -------------------------------------------------------------------- Leave Link 502 at Tue Jun 16 03:55:17 2015, MaxMem= 268435456 cpu: 60658.2 (Enter /home/GRID/Applications/g03/l801.exe) ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.12D-05 Largest core mixing into a valence orbital is 9.39D-06 Range of M.O.s used for correlation: 28 590 NBasis= 597 NAE= 95 NBE= 95 NFC= 27 NFV= 0 NROrb= 563 NOA= 68 NOB= 68 NVA= 495 NVB= 495 **** Warning!!: The largest alpha MO coefficient is 0.14943792D+03 Leave Link 801 at Tue Jun 16 03:55:21 2015, MaxMem= 268435456 cpu: 11.5 (Enter /home/GRID/Applications/g03/l914.exe) RHF ground state MDV= 268435456 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 47633737109 words for in-memory AO integral storage. NEqPCM: Eps= 32.6300 EpsInf= 1.7580 NTPCM= 12602500 Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 400 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. MSek= 400 requested MaxMI= 400 MaxDav= 800. Error termination via Lnk1e in /home/GRID/Applications/g03/l914.exe at Tue Jun 16 03:55:27 2015. Job cpu time: 0 days 16 hours 56 minutes 57.4 seconds. File lengths (MBytes): RWF= 1038 Int= 0 D2E= 0 Chk= 9 Scr= 1 RWF 1038 这个怎么办啊？谢谢 |
10楼2015-06-16 18:37:58