Dear Amber,
An error occur when I run a QM/MM with amber and gausssin09, I do not know how to solve the problems, any suggestion will be much appreciate, thank you for your help in advanced, the error information is as follows:
The QM/MM input file:
Initial min of our structure QMMM
&cntrl
imin = 1, maxcyc = 5000, ncyc=2000,
ntb = 0,
cut = 20.0, ntc=2, ntf=2,
ntpr=1000,
restraint_wt=2.0,
ifqnt = 1
&end
&qmmm
iqmatoms=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,715,716,717,718,719,720,721,722,723,724,725,757,758,759,760,761,762,763,764,765,766,767,768,769,770,771,772,773,774,775,776,777,778,2365,2366,2367,2368,2369,2370,2371,2372,2373,2374,2375,2376,2377,2378,2379,2382,8628,8629,8630,8679,8680,8681
qmcharge = 0,
spin = 2,
qm_theory = 'EXTERN',
qmshake=1,
qm_ewald=1, qm_pme=1,
diag_routine=0,
writepdb=1
qmcut = 20.0
&end
&gau
method = 'B3LYP',
basis = '6-31G*',
num_threads = 10,
mem = '6GB'
&end
Error form the gau_job.log file,
.....................................
RMSDP=1.93D-04 MaxDP=3.33D-02 DE= 1.64D-04 OVMax= 8.63D-02
Cycle 128 Pass 1 IDiag 1:
RMSU= 2.75D-05 CP: 1.00D+00 -5.05D-01 -8.69D-01 2.19D+00
E= -2424.60356615312 Delta-E= 0.001037414186 Rises=F Damp=F
DIIS: error= 8.55D-04 at cycle 125 NSaved= 20.
NSaved=20 IEnMin= 5 EnMin= -2424.61776698937 IErMin=19 ErrMin= 4.94D-04
ErrMax= 8.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.14D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.702D-01-0.293D-01-0.544D-01-0.305D+00 0.621D+00-0.423D+00
Coeff-Com: -0.423D-01 0.140D+00 0.716D-01 0.997D-01-0.177D+00-0.897D-01
Coeff-Com: 0.104D+00-0.256D+00 0.537D+00-0.734D+00 0.809D-01 0.274D+00
Coeff-Com: 0.127D+01-0.203D-01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.702D-01-0.293D-01-0.544D-01-0.305D+00 0.621D+00-0.423D+00
Coeff: -0.423D-01 0.140D+00 0.716D-01 0.997D-01-0.177D+00-0.897D-01
Coeff: 0.104D+00-0.256D+00 0.537D+00-0.734D+00 0.809D-01 0.274D+00
Coeff: 0.127D+01-0.203D-01
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=6.02D-05 MaxDP=1.08D-02 DE= 1.04D-03 OVMax= 2.84D-02
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(UB3LYP) = -2424.60356615 A.U. after 129 cycles
NFock=128 Conv=0.60D-04 -V/T= 2.2388
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5874 S= 0.8555
<L.S>= 0.000000000000E+00
KE= 1.957254069352D+03 PE=-1.340126621204D+04 EE= 5.052337417625D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 1.5874, after 1.2129
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/xzhfood/gaussian/g09/l502.exe at Thu Mar 5 03:47:42 2020.
Job cpu time: 0 days 5 hours 47 minutes 3.7 seconds.
File lengths (MBytes): RWF= 465 Int= 0 D2E= 0 Chk= 12 Scr= 1
Tianyou Xin
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Received on Thu Mar 05 2020 - 01:30:02 PST
