Hi everyone,
I am trying QMMM for a protein ATP complex. After 1.798 ps the system
suddenly shows vmax error
vlimit exceeded for step 798; vmax = **********
When i googled the error i found that it occurs when there is atom
overlap. So i checked the trajectory. The atoms in the region around the QM
region (seemingly 10A, probably due to cut variable) suddenly move away
from each other. And Gaussian shows error (attached below)
I cannot understand why this is so.
* The AMBER output file look like this:*
=======================================================================
NSTEP = 796 TIME(PS) = 0.796 TEMP(K) = 283.32 PRESS =
0.0
Etot = -2958635.1773 EKtot = 35534.3457 EPtot =
-2994169.5230
BOND = 23904.6935 ANGLE = 2717.0388 DIHED =
4447.2846
1-4 NB = 1264.0951 1-4 EEL = 14929.0965 VDWAALS =
20957.1806
EELEC = -192019.8681 EHBOND = 0.0000 RESTRAINT =
61.9493
EXTERNESCF= -2870430.9932
EAMBER (non-restraint) = -2994231.4723
Ewald error estimate: 0.6943E-04
------------------------------------------------------------------------------
NSTEP = 797 TIME(PS) = 0.797 TEMP(K) = 286.04 PRESS =
0.0
Etot = -2958784.2270 EKtot = 35875.5721 EPtot =
-2994659.7991
BOND = 23435.8580 ANGLE = 2718.9276 DIHED =
4448.9569
1-4 NB = 1265.2528 1-4 EEL = 14927.2921 VDWAALS =
20954.0672
EELEC = -192037.1185 EHBOND = 0.0000 RESTRAINT =
62.1595
EXTERNESCF= -2870435.1946
EAMBER (non-restraint) = -2994721.9586
Ewald error estimate: 0.5550E-04
------------------------------------------------------------------------------
vlimit exceeded for step 797; vmax = 223.1064
NSTEP = 798 TIME(PS) = 0.798 TEMP(K) = 692.97 PRESS =
0.0
Etot = -2907774.1888 EKtot = 86911.7535 EPtot =
-2994685.9423
BOND = 23514.7837 ANGLE = 2718.7990 DIHED =
4450.6613
1-4 NB = 1265.9952 1-4 EEL = 14925.6770 VDWAALS =
20952.9524
EELEC = -192104.7780 EHBOND = 0.0000 RESTRAINT =
62.3920
EXTERNESCF= -2870472.4249
EAMBER (non-restraint) = -2994748.3344
Ewald error estimate: 0.6306E-04
------------------------------------------------------------------------------
*vlimit exceeded for step 798; vmax = ***********
NSTEP = 799 TIME(PS) = 0.799 TEMP(K) = 9298.03 PRESS =
0.0
Etot = -1820708.4883 EKtot = 1166155.2961 EPtot =
-2986863.7844
BOND = 29386.9020 ANGLE = 3033.3225 DIHED =
4524.6387
1-4 NB = 1281.3174 1-4 EEL = 14909.3089 VDWAALS =
22456.8078
EELEC = -192281.1708 EHBOND = 0.0000 RESTRAINT =
73.8498
EXTERNESCF= -2870248.7608
EAMBER (non-restraint) = -2986937.6342
Ewald error estimate: 0.7918E-04
------------------------------------------------------------------------------
...
...
...
------------------------------------------------------------------------------
vlimit exceeded for step 837; vmax = **********
NSTEP = 838 TIME(PS) = 0.838 TEMP(K) = 48220.98 PRESS =
0.0
Etot = ************** EKtot = 6047856.4596 EPtot =
**************
BOND = 14241797.7566 ANGLE = 271885.7319 DIHED =
13378.3660
1-4 NB = ************** 1-4 EEL = 12495.8527 VDWAALS =
**************
EELEC = -184401.7970 EHBOND = 0.0000 RESTRAINT =
28859.2744
EXTERNESCF= -2789848.0401
EAMBER (non-restraint) = **************
Ewald error estimate: 0.5005E-04
------------------------------------------------------------------------------
=======================================================================
*Gaussian error:*
========================================================================
Leave Link 101 at Tue Mar 26 08:37:13 2019, MaxMem=10737418240 cpu:
13.4
(Enter /scf-data/apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps=
2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Mar 26 08:37:13 2019, MaxMem=10737418240 cpu:
0.5
(Enter /scf-data/apps/gaussian/g09/l202.exe)
Small interatomic distances encountered:
18 4 4.38D-01
Atoms too close.
Error termination via Lnk1e in /scf-data/apps/gaussian/g09/l202.exe at Tue
Mar 26 08:37:14 2019.
Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds.
File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 86
Scr= 2
======================================================================
*My input file is:*
*=========================================================================*
300K constant temp QMMMMD
&cntrl
imin=0,
ntb=1,
cut=10.0,
ntc=1, ntf=1,
tempi=300.0, temp0=300.0,
ntt=3, gamma_ln=1.0,
nstlim=1000, dt=0.001,
ntpr=1, ntwx=1,ifqnt=1,
ntr=1,
restraintmask=':1-22', restraint_wt=5.0,
/
&qmmm
iqmatoms=5633,5634,5635,5636,5637,5638,5639,5640,5641,5642,5643,5644,5645,5646,5647,5648,5632,5687,5688,5689,5690,5691,5692,432,433,434,435,436,437,438,439,440,441,5693,5694,5695,5696,5697,5698,5699,5700,5701,5702,5703,5704,5099,5100,5101,5102,5103,5104,5105,5106,5107,5108,5109,5110,5676,5714,5715,5716,1663,1664,1665,1666,1678,1679,1680,1681,1682,1683,1698,1699,1700,1701,1702,1703,1704,1705,1706,1707,1708,1709,1710,1721,1722,1723,1724,1725,1726,1727,
qmcharge=0,
qmshake=0,
qm_ewald=0, qm_pme=1,
qm_theory='EXTERN',
qmcut=10,
spin=1,
/
&gau
mem = '80GB',
method = 'B3LYP',
basis = '6-31++G(d,p)',
num_threads = 32,
use_template = 0,
/
*=========================================================================*
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Received on Tue Mar 26 2019 - 02:30:02 PDT
