the initial restraint energy is huge (7593 kcal) , and then drops as the
temperature
rises. I think your refc is not the correct reference coordinates, you
should
either use the minimized structure as the reference or (better) use the
same restraints
during minimization.
I don't think there is a problem with the closeness parameter, it just
sounds like you
should equilibrate the water well before allowing the protein to move.
===================================================================
Carlos L. Simmerling, Ph.D.
Assistant Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
===================================================================
anshul.imtech.res.in wrote:
>Dear Carlos,
>Thanks for the reply. I am attaching the output of the dynamics part with
>this mail. I would like to ask one more thing.
>
>When i solvated another system which is a protein of 276 residues, I
>notice that a lot of water molecules get into the interior regions of this
>protein. to prevent it I used the optional closeness parameter of 2 or 3,
>but with this I notice that a lot of regions of the water box r are
>without the water molecules. can you please through some light on this
>aspect also.
>
>With regards,
>
>Anshul Awasthi
>Bioinformatics Center
>Institute of Microbial Technology
>Chandigarh, India.
>Mobile +91-9872220352
>
>On Mon, 19 Jul 2004, carlos wrote:
>
>
>
>>please include the output for the MD part, it looks like your MD input
>>might not be right at the part the specifies the restraints (or it could
>>just be formatting change when you pasted into the mail).
>>
>>A rise in vdw energy is not uncommon for a TIP3P solvated system, the
>>vdw energy of the water can be very high and is compensated by
>>large negative electrostatics.
>>
>>===================================================================
>>Carlos L. Simmerling, Ph.D.
>>Assistant Professor Phone: (631) 632-1336
>>Center for Structural Biology Fax: (631) 632-1555
>>Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
>>Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
>>===================================================================
>>
>>
>>&cntrl
>>
>>
>>
>>> imin=1,
>>> maxcyc=15000, ncyc=4000, drms=0.001,
>>> ntb=1, ntr=1,
>>> cut=10,
>>> ntpr=50,
>>>&end Input for restraints (1-12) 10 RES 1 12 END
>>>END
>>>
>>>
>>>
>>>
>>>
>>-----------------------------------------------------------------------
>>The AMBER Mail Reflector
>>To post, send mail to amber.scripps.edu
>>To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>>
>>
>>
>>------------------------------------------------------------------------
>>
>>
>> -------------------------------------------------------
>> Amber 7 SANDER Scripps/UCSF 2002
>> -------------------------------------------------------
>>
>>| Mon Jul 19 22:20:24 2004
>>
>> [-O]verwriting output
>>
>>File Assignments:
>>| MDIN: alawat_md1.in
>>| MDOUT: alawat_md1.out
>>|INPCRD: alawat_min1.rst
>>| PARM: ala_wat.prmtop
>>|RESTRT: alawat_md1.rst
>>| REFC: ala_wat.inpcrd
>>| MDVEL: mdvel
>>| MDEN: mden
>>| MDCRD: mdcrd
>>|MDINFO: mdinfo
>>|INPDIP: inpdip
>>|RSTDIP: rstdip
>>
>>
>> Here is the input file:
>>
>>ala10 in wat box: constant volume dynamics (initial heating) 300 ps MD with res
>> &cntrl
>> imin=0,irest=0,ntx=1,ntb=1, cut=10, ntp=0,
>> ntr=1, ntc=2, ntf=2, tempi=10.0,temp0=300.0,
>> tautp=4.0, ntt=1,
>> nstlim=300000, dt=0.001,
>> ntpr= 10, ntwx=1000, ntwr=3000,
>> &end
>>Group input for restrained atoms (1-12)
>>10
>>RES 1 12
>>END
>>END
>>
>>--------------------------------------------------------------------------------
>> 1. RESOURCE USE:
>>--------------------------------------------------------------------------------
>>
>>| Flags:
>> getting new box info from bottom of inpcrd
>>| peek_ewald_inpcrd: Box info found
>>| INFO: Old style PARM file read
>>
>> NATOM = 2287 NTYPES = 9 NBONH = 2232 MBONA = 54
>> NTHETH = 124 MTHETA = 74 NPHIH = 221 MPHIA = 143
>> NHPARM = 0 NPARM = 0 NNB = 3476 NRES = 737
>> NBONA = 54 NTHETA = 74 NPHIA = 143 NUMBND = 10
>> NUMANG = 16 NPTRA = 16 NATYP = 9 NPHB = 1
>> IFBOX = 1 NMXRS = 10 IFCAP = 0 NEXTRA = 0
>>
>>
>>| Memory Use Allocated Used
>>| Real 2000000 239779
>>| Hollerith 400000 14461
>>| Integer 2000000 155543
>>
>>| Max Nonbonded Pairs:10000000
>>| Duplicated 0 dihedrals
>>| Duplicated 0 dihedrals
>>
>> BOX TYPE: RECTILINEAR
>>
>>--------------------------------------------------------------------------------
>> 2. CONTROL DATA FOR THE RUN
>>--------------------------------------------------------------------------------
>>
>>
>>
>>General flags:
>> imin = 0, nmropt = 0
>>
>>Nature and format of input:
>> ntx = 1, irest = 0, ntrx = 1
>>
>>Nature and format of output:
>> ntxo = 1, ntpr = 10, ntrx = 1, ntwr = 3000
>> iwrap = 0, ntwx = 1000, ntwv = 0, ntwe = 0
>> ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
>>
>>Potential function:
>> ntf = 2, ntb = 1, igb = 0, nsnb = 25
>> ipol = 0, gbsa = 0
>> dielc = 1.00000, cut = 10.00000, intdiel = 1.00000
>> scnb = 2.00000, scee = 1.20000
>>
>>Frozen or restrained atoms:
>> ibelly = 0, ntr = 1
>>
>>Molecular dynamics:
>> nstlim = 300000, nscm = 1000, nrespa = 1
>> t = 0.00000, dt = 0.00100, vlimit = 20.00000
>>
>>Temperature regulation:
>> ig = 71277, ntt = 1, vrand = 0
>> temp0 = 300.00000, tempi = 10.00000, heat = 0.00000
>> dtemp = 5.00000, tautp = 4.00000
>>
>>SHAKE:
>> ntc = 2, jfastw = 0
>> tol = 0.00001
>>
>>Ewald parameters:
>> verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
>> vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc = 1
>> Box X = 37.435 Box Y = 35.779 Box Z = 31.349
>> Alpha = 90.000 Beta = 90.000 Gamma = 90.000
>> NFFT1 = 40 NFFT2 = 36 NFFT3 = 32
>> Cutoff= 10.000 Tol =0.100E-04
>> Ewald Coefficient = 0.27511
>> Interpolation order = 4
>>
>> LOADING THE CONSTRAINED ATOMS AS GROUPS
>>
>>
>> 5. REFERENCE ATOM COORDINATES
>>
>>
>> ----- READING GROUP 1; TITLE:
>> Group input for restrained atoms (1-12)
>>
>> GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
>> GRP 1 RES 1 TO 12
>> Number of atoms in this group = 112
>> ----- END OF GROUP READ -----
>>
>>--------------------------------------------------------------------------------
>> 3. ATOMIC COORDINATES AND VELOCITIES
>>--------------------------------------------------------------------------------
>>
>>
>> begin time read from input coords = 0.000 ps
>>
>> Number of triangulated 3-point waters found: 725
>>
>> Sum of charges from parm topology file = -0.00000001
>> Forcing neutrality...
>>
>>--------------------------------------------------------------------------------
>> 4. RESULTS
>>--------------------------------------------------------------------------------
>>
>> ---------------------------------------------------
>> APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
>> using 5000.0 points per unit in tabled values
>> TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
>>| CHECK switch(x): max rel err = 0.3242E-14 at 2.436720
>>| CHECK d/dx switch(x): max rel err = 0.8030E-11 at 2.732560
>> ---------------------------------------------------
>>| Local SIZE OF NONBOND LIST = 479980
>>| TOTAL SIZE OF NONBOND LIST = 479980
>>
>> NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 14.72 PRESS = 0.0
>> Etot = -1851.7859 EKtot = 67.6592 EPtot = -1919.4451
>> BOND = 2.9769 ANGLE = 8.4135 DIHED = 60.7057
>> 1-4 NB = 21.2660 1-4 EEL = 681.0042 VDWAALS = 2144.9635
>> EELEC = -12432.0249 EHBOND = 0.0000 RESTRAINT = 7593.2500
>> EAMBER (non-restraint) = -9512.6951
>> Ewald error estimate: 0.3266E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 251.33 PRESS = 0.0
>> Etot = -405.4619 EKtot = 1155.1911 EPtot = -1560.6530
>> BOND = 7.2626 ANGLE = 434.3113 DIHED = 86.0415
>> 1-4 NB = 55.8535 1-4 EEL = 685.3854 VDWAALS = 2152.2754
>> EELEC = -10949.8124 EHBOND = 0.0000 RESTRAINT = 5968.0296
>> EAMBER (non-restraint) = -7528.6826
>> Ewald error estimate: 0.1866E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 698.17 PRESS = 0.0
>> Etot = -407.4307 EKtot = 3209.0570 EPtot = -3616.4878
>> BOND = 53.1900 ANGLE = 352.1311 DIHED = 141.3788
>> 1-4 NB = 51.1138 1-4 EEL = 686.6660 VDWAALS = 2127.0298
>> EELEC = -10920.0975 EHBOND = 0.0000 RESTRAINT = 3892.1002
>> EAMBER (non-restraint) = -7508.5879
>> Ewald error estimate: 0.4569E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 30 TIME(PS) = 0.030 TEMP(K) = 1155.53 PRESS = 0.0
>> Etot = -416.8391 EKtot = 5311.2326 EPtot = -5728.0717
>> BOND = 95.2542 ANGLE = 294.1224 DIHED = 128.8134
>> 1-4 NB = 75.6965 1-4 EEL = 694.5039 VDWAALS = 2110.7291
>> EELEC = -10877.1693 EHBOND = 0.0000 RESTRAINT = 1749.9782
>> EAMBER (non-restraint) = -7478.0499
>> Ewald error estimate: 0.1977E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 40 TIME(PS) = 0.040 TEMP(K) = 1372.32 PRESS = 0.0
>> Etot = -426.6533 EKtot = 6307.7168 EPtot = -6734.3701
>> BOND = 157.6147 ANGLE = 342.3699 DIHED = 134.3340
>> 1-4 NB = 33.8381 1-4 EEL = 693.0326 VDWAALS = 2017.8568
>> EELEC = -10796.4223 EHBOND = 0.0000 RESTRAINT = 683.0062
>> EAMBER (non-restraint) = -7417.3763
>> Ewald error estimate: 0.9696E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 50 TIME(PS) = 0.050 TEMP(K) = 1374.12 PRESS = 0.0
>> Etot = -438.8697 EKtot = 6315.9524 EPtot = -6754.8221
>> BOND = 122.2145 ANGLE = 302.2942 DIHED = 145.8089
>> 1-4 NB = 19.7048 1-4 EEL = 684.2914 VDWAALS = 1959.0179
>> EELEC = -10707.3297 EHBOND = 0.0000 RESTRAINT = 719.1760
>> EAMBER (non-restraint) = -7473.9980
>> Ewald error estimate: 0.2921E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 60 TIME(PS) = 0.060 TEMP(K) = 1181.74 PRESS = 0.0
>> Etot = -450.4887 EKtot = 5431.7348 EPtot = -5882.2235
>> BOND = 97.8129 ANGLE = 346.6866 DIHED = 167.7147
>> 1-4 NB = 44.1789 1-4 EEL = 679.8422 VDWAALS = 1889.0317
>> EELEC = -10636.4339 EHBOND = 0.0000 RESTRAINT = 1528.9435
>> EAMBER (non-restraint) = -7411.1669
>> Ewald error estimate: 0.2840E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 70 TIME(PS) = 0.070 TEMP(K) = 857.22 PRESS = 0.0
>> Etot = -458.6859 EKtot = 3940.1264 EPtot = -4398.8123
>> BOND = 161.9385 ANGLE = 509.5813 DIHED = 160.8675
>> 1-4 NB = 107.4658 1-4 EEL = 677.6045 VDWAALS = 1837.3791
>> EELEC = -10572.4650 EHBOND = 0.0000 RESTRAINT = 2718.8161
>> EAMBER (non-restraint) = -7117.6284
>> Ewald error estimate: 0.5375E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 80 TIME(PS) = 0.080 TEMP(K) = 597.65 PRESS = 0.0
>> Etot = -463.7242 EKtot = 2747.0030 EPtot = -3210.7272
>> BOND = 162.3575 ANGLE = 516.9649 DIHED = 162.4953
>> 1-4 NB = 73.0698 1-4 EEL = 671.9476 VDWAALS = 1815.9610
>> EELEC = -10521.7370 EHBOND = 0.0000 RESTRAINT = 3908.2136
>> EAMBER (non-restraint) = -7118.9408
>> Ewald error estimate: 0.1051E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 90 TIME(PS) = 0.090 TEMP(K) = 435.64 PRESS = 0.0
>> Etot = -467.3138 EKtot = 2002.3539 EPtot = -2469.6676
>> BOND = 310.6622 ANGLE = 537.4618 DIHED = 176.4899
>> 1-4 NB = 44.2798 1-4 EEL = 665.7623 VDWAALS = 1756.2617
>> EELEC = -10458.3927 EHBOND = 0.0000 RESTRAINT = 4497.8072
>> EAMBER (non-restraint) = -6967.4749
>> Ewald error estimate: 0.7846E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 100 TIME(PS) = 0.100 TEMP(K) = 412.47 PRESS = 0.0
>> Etot = -468.3441 EKtot = 1895.8579 EPtot = -2364.2020
>> BOND = 290.6632 ANGLE = 542.9721 DIHED = 167.9398
>> 1-4 NB = 61.2826 1-4 EEL = 663.4703 VDWAALS = 1881.5427
>> EELEC = -10405.7851 EHBOND = 0.0000 RESTRAINT = 4433.7125
>> EAMBER (non-restraint) = -6797.9144
>> Ewald error estimate: 0.1291E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 110 TIME(PS) = 0.110 TEMP(K) = 600.71 PRESS = 0.0
>> Etot = -470.3011 EKtot = 2761.0857 EPtot = -3231.3868
>> BOND = 225.7387 ANGLE = 604.3929 DIHED = 173.0465
>> 1-4 NB = 61.3846 1-4 EEL = 680.8235 VDWAALS = 1655.3210
>> EELEC = -10388.2768 EHBOND = 0.0000 RESTRAINT = 3756.1827
>> EAMBER (non-restraint) = -6987.5696
>> Ewald error estimate: 0.2483E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 120 TIME(PS) = 0.120 TEMP(K) = 792.60 PRESS = 0.0
>> Etot = -475.1172 EKtot = 3643.0785 EPtot = -4118.1957
>> BOND = 201.3527 ANGLE = 564.4361 DIHED = 187.8390
>> 1-4 NB = 83.9192 1-4 EEL = 698.1000 VDWAALS = 1652.3528
>> EELEC = -10355.8890 EHBOND = 0.0000 RESTRAINT = 2849.6936
>> EAMBER (non-restraint) = -6967.8893
>> Ewald error estimate: 0.1333E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 130 TIME(PS) = 0.130 TEMP(K) = 968.97 PRESS = 0.0
>> Etot = -480.6302 EKtot = 4453.7522 EPtot = -4934.3823
>> BOND = 252.4788 ANGLE = 692.1656 DIHED = 180.7368
>> 1-4 NB = 59.5417 1-4 EEL = 711.7510 VDWAALS = 1630.2523
>> EELEC = -10345.7332 EHBOND = 0.0000 RESTRAINT = 1884.4247
>> EAMBER (non-restraint) = -6818.8071
>> Ewald error estimate: 0.1542E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 140 TIME(PS) = 0.140 TEMP(K) = 1110.42 PRESS = 0.0
>> Etot = -490.2540 EKtot = 5103.9220 EPtot = -5594.1760
>> BOND = 259.1293 ANGLE = 612.8620 DIHED = 256.5150
>> 1-4 NB = 63.7748 1-4 EEL = 695.0375 VDWAALS = 1631.5353
>> EELEC = -10345.8824 EHBOND = 0.0000 RESTRAINT = 1232.8527
>> EAMBER (non-restraint) = -6827.0286
>> Ewald error estimate: 0.1876E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 150 TIME(PS) = 0.150 TEMP(K) = 1136.52 PRESS = 0.0
>> Etot = -500.5181 EKtot = 5223.8744 EPtot = -5724.3926
>> BOND = 173.5811 ANGLE = 588.9546 DIHED = 259.5571
>> 1-4 NB = 66.3399 1-4 EEL = 659.5078 VDWAALS = 1597.3231
>> EELEC = -10317.7861 EHBOND = 0.0000 RESTRAINT = 1248.1300
>> EAMBER (non-restraint) = -6972.5226
>> Ewald error estimate: 0.1592E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 160 TIME(PS) = 0.160 TEMP(K) = 999.42 PRESS = 0.0
>> Etot = -509.1460 EKtot = 4593.6947 EPtot = -5102.8407
>> BOND = 219.8507 ANGLE = 603.6588 DIHED = 266.9475
>> 1-4 NB = 62.8666 1-4 EEL = 624.7451 VDWAALS = 1586.7297
>> EELEC = -10270.5623 EHBOND = 0.0000 RESTRAINT = 1802.9232
>> EAMBER (non-restraint) = -6905.7639
>> Ewald error estimate: 0.1928E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 170 TIME(PS) = 0.170 TEMP(K) = 846.47 PRESS = 0.0
>> Etot = -518.2129 EKtot = 3890.7150 EPtot = -4408.9279
>> BOND = 236.7669 ANGLE = 653.5031 DIHED = 211.0282
>> 1-4 NB = 78.8209 1-4 EEL = 632.4433 VDWAALS = 1599.7403
>> EELEC = -10290.3534 EHBOND = 0.0000 RESTRAINT = 2469.1228
>> EAMBER (non-restraint) = -6878.0507
>> Ewald error estimate: 0.1277E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 180 TIME(PS) = 0.180 TEMP(K) = 652.57 PRESS = 0.0
>> Etot = -522.0344 EKtot = 2999.4654 EPtot = -3521.4997
>> BOND = 250.5043 ANGLE = 670.5142 DIHED = 205.9417
>> 1-4 NB = 102.1929 1-4 EEL = 665.6440 VDWAALS = 1630.0525
>> EELEC = -10301.8176 EHBOND = 0.0000 RESTRAINT = 3255.4684
>> EAMBER (non-restraint) = -6776.9681
>> Ewald error estimate: 0.4581E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 190 TIME(PS) = 0.190 TEMP(K) = 574.27 PRESS = 0.0
>> Etot = -527.0658 EKtot = 2639.5567 EPtot = -3166.6226
>> BOND = 289.2560 ANGLE = 631.2269 DIHED = 168.3913
>> 1-4 NB = 75.1650 1-4 EEL = 691.5879 VDWAALS = 1641.9877
>> EELEC = -10322.8345 EHBOND = 0.0000 RESTRAINT = 3658.5972
>> EAMBER (non-restraint) = -6825.2198
>> Ewald error estimate: 0.1034E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 555.07 PRESS = 0.0
>> Etot = -527.7262 EKtot = 2551.2964 EPtot = -3079.0226
>> BOND = 395.1202 ANGLE = 746.9350 DIHED = 152.1621
>> 1-4 NB = 83.7027 1-4 EEL = 686.4714 VDWAALS = 1645.4882
>> EELEC = -10333.9625 EHBOND = 0.0000 RESTRAINT = 3545.0605
>> EAMBER (non-restraint) = -6624.0831
>> Ewald error estimate: 0.1250E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 210 TIME(PS) = 0.210 TEMP(K) = 669.22 PRESS = 0.0
>> Etot = -531.6388 EKtot = 3075.9747 EPtot = -3607.6134
>> BOND = 365.4420 ANGLE = 733.2786 DIHED = 171.9849
>> 1-4 NB = 68.1690 1-4 EEL = 675.0758 VDWAALS = 1652.6506
>> EELEC = -10320.7330 EHBOND = 0.0000 RESTRAINT = 3046.5186
>> EAMBER (non-restraint) = -6654.1321
>> Ewald error estimate: 0.1352E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 220 TIME(PS) = 0.220 TEMP(K) = 854.97 PRESS = 0.0
>> Etot = -537.5920 EKtot = 3929.7734 EPtot = -4467.3654
>> BOND = 259.0539 ANGLE = 808.2111 DIHED = 221.1175
>> 1-4 NB = 47.6776 1-4 EEL = 638.1871 VDWAALS = 1656.9066
>> EELEC = -10323.3772 EHBOND = 0.0000 RESTRAINT = 2224.8580
>> EAMBER (non-restraint) = -6692.2234
>> Ewald error estimate: 0.2702E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 230 TIME(PS) = 0.230 TEMP(K) = 977.56 PRESS = 0.0
>> Etot = -545.2074 EKtot = 4493.2477 EPtot = -5038.4551
>> BOND = 256.2739 ANGLE = 803.7424 DIHED = 277.1553
>> 1-4 NB = 66.8452 1-4 EEL = 646.8602 VDWAALS = 1684.4854
>> EELEC = -10349.7669 EHBOND = 0.0000 RESTRAINT = 1575.9494
>> EAMBER (non-restraint) = -6614.4045
>> Ewald error estimate: 0.6273E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 240 TIME(PS) = 0.240 TEMP(K) = 1066.20 PRESS = 0.0
>> Etot = -555.4065 EKtot = 4900.6535 EPtot = -5456.0600
>> BOND = 256.4923 ANGLE = 671.6611 DIHED = 245.6504
>> 1-4 NB = 49.5941 1-4 EEL = 663.9264 VDWAALS = 1682.6732
>> EELEC = -10360.0857 EHBOND = 0.0000 RESTRAINT = 1334.0282
>> EAMBER (non-restraint) = -6790.0882
>> Ewald error estimate: 0.1137E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 250 TIME(PS) = 0.250 TEMP(K) = 1009.84 PRESS = 0.0
>> Etot = -565.0632 EKtot = 4641.6157 EPtot = -5206.6789
>> BOND = 365.1798 ANGLE = 594.3184 DIHED = 240.9953
>> 1-4 NB = 62.7989 1-4 EEL = 670.8095 VDWAALS = 1758.6407
>> EELEC = -10381.9064 EHBOND = 0.0000 RESTRAINT = 1482.4849
>> EAMBER (non-restraint) = -6689.1638
>> Ewald error estimate: 0.1242E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 260 TIME(PS) = 0.260 TEMP(K) = 845.12 PRESS = 0.0
>> Etot = -569.2470 EKtot = 3884.5058 EPtot = -4453.7527
>> BOND = 388.6380 ANGLE = 678.2329 DIHED = 274.3695
>> 1-4 NB = 107.0754 1-4 EEL = 685.9942 VDWAALS = 1789.3156
>> EELEC = -10426.5478 EHBOND = 0.0000 RESTRAINT = 2049.1695
>> EAMBER (non-restraint) = -6502.9222
>> Ewald error estimate: 0.7918E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 270 TIME(PS) = 0.270 TEMP(K) = 675.62 PRESS = 0.0
>> Etot = -574.1481 EKtot = 3105.4205 EPtot = -3679.5685
>> BOND = 336.1595 ANGLE = 1079.9273 DIHED = 277.5436
>> 1-4 NB = 115.3710 1-4 EEL = 672.4521 VDWAALS = 1761.4489
>> EELEC = -10428.3846 EHBOND = 0.0000 RESTRAINT = 2505.9139
>> EAMBER (non-restraint) = -6185.4824
>> Ewald error estimate: 0.8879E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 280 TIME(PS) = 0.280 TEMP(K) = 631.16 PRESS = 0.0
>> Etot = -579.8031 EKtot = 2901.0363 EPtot = -3480.8394
>> BOND = 363.6858 ANGLE = 817.9934 DIHED = 293.0855
>> 1-4 NB = 109.7901 1-4 EEL = 656.8815 VDWAALS = 1745.3634
>> EELEC = -10422.0227 EHBOND = 0.0000 RESTRAINT = 2954.3837
>> EAMBER (non-restraint) = -6435.2231
>> Ewald error estimate: 0.6406E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 290 TIME(PS) = 0.290 TEMP(K) = 616.82 PRESS = 0.0
>> Etot = -581.9792 EKtot = 2835.1513 EPtot = -3417.1305
>> BOND = 512.4927 ANGLE = 685.4979 DIHED = 263.6360
>> 1-4 NB = 107.1337 1-4 EEL = 617.6372 VDWAALS = 1757.3088
>> EELEC = -10396.0888 EHBOND = 0.0000 RESTRAINT = 3035.2521
>> EAMBER (non-restraint) = -6452.3826
>> Ewald error estimate: 0.2840E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 300 TIME(PS) = 0.300 TEMP(K) = 674.47 PRESS = 0.0
>> Etot = -586.8074 EKtot = 3100.0941 EPtot = -3686.9014
>> BOND = 500.5502 ANGLE = 881.2002 DIHED = 240.3306
>> 1-4 NB = 76.4968 1-4 EEL = 617.1007 VDWAALS = 1766.2150
>> EELEC = -10390.0928 EHBOND = 0.0000 RESTRAINT = 2621.2979
>> EAMBER (non-restraint) = -6308.1994
>> Ewald error estimate: 0.4281E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 310 TIME(PS) = 0.310 TEMP(K) = 761.76 PRESS = 0.0
>> Etot = -589.6557 EKtot = 3501.3268 EPtot = -4090.9824
>> BOND = 407.0779 ANGLE = 925.2000 DIHED = 229.3206
>> 1-4 NB = 99.4696 1-4 EEL = 619.5539 VDWAALS = 1840.0764
>> EELEC = -10404.7281 EHBOND = 0.0000 RESTRAINT = 2193.0474
>> EAMBER (non-restraint) = -6284.0299
>> Ewald error estimate: 0.2873E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 320 TIME(PS) = 0.320 TEMP(K) = 888.73 PRESS = 0.0
>> Etot = -596.9721 EKtot = 4084.9547 EPtot = -4681.9268
>> BOND = 496.1013 ANGLE = 844.3502 DIHED = 251.1012
>> 1-4 NB = 76.7746 1-4 EEL = 631.4178 VDWAALS = 1772.4063
>> EELEC = -10418.3891 EHBOND = 0.0000 RESTRAINT = 1664.3109
>> EAMBER (non-restraint) = -6346.2377
>> Ewald error estimate: 0.1045E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 330 TIME(PS) = 0.330 TEMP(K) = 999.87 PRESS = 0.0
>> Etot = -606.3391 EKtot = 4595.7913 EPtot = -5202.1304
>> BOND = 452.5320 ANGLE = 647.0300 DIHED = 188.1825
>> 1-4 NB = 74.5703 1-4 EEL = 686.1388 VDWAALS = 1753.4920
>> EELEC = -10426.2954 EHBOND = 0.0000 RESTRAINT = 1422.2194
>> EAMBER (non-restraint) = -6624.3498
>> Ewald error estimate: 0.1320E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 340 TIME(PS) = 0.340 TEMP(K) = 962.31 PRESS = 0.0
>> Etot = -620.0397 EKtot = 4423.1166 EPtot = -5043.1563
>> BOND = 397.2275 ANGLE = 861.6069 DIHED = 210.6721
>> 1-4 NB = 127.2913 1-4 EEL = 672.8608 VDWAALS = 1772.0878
>> EELEC = -10425.4375 EHBOND = 0.0000 RESTRAINT = 1340.5349
>> EAMBER (non-restraint) = -6383.6911
>> Ewald error estimate: 0.1434E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 350 TIME(PS) = 0.350 TEMP(K) = 897.95 PRESS = 0.0
>> Etot = -628.0635 EKtot = 4127.2919 EPtot = -4755.3554
>> BOND = 619.8081 ANGLE = 801.6703 DIHED = 244.5815
>> 1-4 NB = 59.1453 1-4 EEL = 624.5063 VDWAALS = 1768.2281
>> EELEC = -10421.1725 EHBOND = 0.0000 RESTRAINT = 1547.8775
>> EAMBER (non-restraint) = -6303.2329
>> Ewald error estimate: 0.1354E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 360 TIME(PS) = 0.360 TEMP(K) = 767.14 PRESS = 0.0
>> Etot = -633.2863 EKtot = 3526.0447 EPtot = -4159.3310
>> BOND = 447.1636 ANGLE = 995.8485 DIHED = 269.1771
>> 1-4 NB = 98.8628 1-4 EEL = 652.5652 VDWAALS = 1784.4227
>> EELEC = -10405.3683 EHBOND = 0.0000 RESTRAINT = 1997.9975
>> EAMBER (non-restraint) = -6157.3285
>> Ewald error estimate: 0.1802E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 370 TIME(PS) = 0.370 TEMP(K) = 679.15 PRESS = 0.0
>> Etot = -637.3410 EKtot = 3121.6225 EPtot = -3758.9635
>> BOND = 384.9161 ANGLE = 1029.5869 DIHED = 286.3818
>> 1-4 NB = 107.7245 1-4 EEL = 686.4605 VDWAALS = 1768.1520
>> EELEC = -10427.2914 EHBOND = 0.0000 RESTRAINT = 2405.1062
>> EAMBER (non-restraint) = -6164.0697
>> Ewald error estimate: 0.1916E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 380 TIME(PS) = 0.380 TEMP(K) = 570.20 PRESS = 0.0
>> Etot = -638.1272 EKtot = 2620.8622 EPtot = -3258.9894
>> BOND = 445.6886 ANGLE = 1120.4912 DIHED = 252.2098
>> 1-4 NB = 148.5128 1-4 EEL = 680.5302 VDWAALS = 1764.1398
>> EELEC = -10430.5053 EHBOND = 0.0000 RESTRAINT = 2759.9435
>> EAMBER (non-restraint) = -6018.9328
>> Ewald error estimate: 0.1537E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 390 TIME(PS) = 0.390 TEMP(K) = 535.60 PRESS = 0.0
>> Etot = -642.5192 EKtot = 2461.8306 EPtot = -3104.3498
>> BOND = 599.4406 ANGLE = 1059.6709 DIHED = 237.4431
>> 1-4 NB = 116.6612 1-4 EEL = 673.6541 VDWAALS = 1774.2944
>> EELEC = -10398.3800 EHBOND = 0.0000 RESTRAINT = 2832.8659
>> EAMBER (non-restraint) = -5937.2157
>> Ewald error estimate: 0.1707E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 400 TIME(PS) = 0.400 TEMP(K) = 600.35 PRESS = 0.0
>> Etot = -645.4393 EKtot = 2759.4344 EPtot = -3404.8737
>> BOND = 395.0724 ANGLE = 1306.2538 DIHED = 295.6960
>> 1-4 NB = 172.4930 1-4 EEL = 651.2172 VDWAALS = 1710.1150
>> EELEC = -10389.3200 EHBOND = 0.0000 RESTRAINT = 2453.5989
>> EAMBER (non-restraint) = -5858.4726
>> Ewald error estimate: 0.2480E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 410 TIME(PS) = 0.410 TEMP(K) = 792.75 PRESS = 0.0
>> Etot = -652.8439 EKtot = 3643.7768 EPtot = -4296.6208
>> BOND = 390.0021 ANGLE = 960.8379 DIHED = 278.8773
>> 1-4 NB = 116.4381 1-4 EEL = 677.2215 VDWAALS = 1698.0502
>> EELEC = -10395.3656 EHBOND = 0.0000 RESTRAINT = 1977.3177
>> EAMBER (non-restraint) = -6273.9385
>> Ewald error estimate: 0.2031E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 420 TIME(PS) = 0.420 TEMP(K) = 858.29 PRESS = 0.0
>> Etot = -653.1845 EKtot = 3945.0185 EPtot = -4598.2030
>> BOND = 462.9997 ANGLE = 994.6167 DIHED = 228.8927
>> 1-4 NB = 163.5312 1-4 EEL = 667.8752 VDWAALS = 1735.1709
>> EELEC = -10375.0350 EHBOND = 0.0000 RESTRAINT = 1523.7456
>> EAMBER (non-restraint) = -6121.9486
>> Ewald error estimate: 0.1955E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 430 TIME(PS) = 0.430 TEMP(K) = 886.68 PRESS = 0.0
>> Etot = -655.4125 EKtot = 4075.5338 EPtot = -4730.9463
>> BOND = 575.4861 ANGLE = 1128.6044 DIHED = 217.9608
>> 1-4 NB = 75.7454 1-4 EEL = 667.0085 VDWAALS = 1713.7267
>> EELEC = -10372.5270 EHBOND = 0.0000 RESTRAINT = 1263.0486
>> EAMBER (non-restraint) = -5993.9950
>> Ewald error estimate: 0.2023E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 440 TIME(PS) = 0.440 TEMP(K) = 873.63 PRESS = 0.0
>> Etot = -606.6411 EKtot = 4015.5364 EPtot = -4622.1775
>> BOND = 502.1786 ANGLE = 1227.4682 DIHED = 268.1840
>> 1-4 NB = 172.2913 1-4 EEL = 668.2886 VDWAALS = 1700.9081
>> EELEC = -10385.2719 EHBOND = 0.0000 RESTRAINT = 1223.7756
>> EAMBER (non-restraint) = -5845.9531
>> Ewald error estimate: 0.2268E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 450 TIME(PS) = 0.450 TEMP(K) = 854.68 PRESS = 0.0
>> Etot = -640.0806 EKtot = 3928.4403 EPtot = -4568.5209
>> BOND = 378.1250 ANGLE = 1073.2884 DIHED = 259.5475
>> 1-4 NB = 131.5622 1-4 EEL = 671.8493 VDWAALS = 1709.3312
>> EELEC = -10375.0090 EHBOND = 0.0000 RESTRAINT = 1582.7844
>> EAMBER (non-restraint) = -6151.3053
>> Ewald error estimate: 0.2346E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 460 TIME(PS) = 0.460 TEMP(K) = 769.92 PRESS = 0.0
>> Etot = -645.2107 EKtot = 3538.8622 EPtot = -4184.0729
>> BOND = 320.7634 ANGLE = 1025.7849 DIHED = 216.4545
>> 1-4 NB = 160.9439 1-4 EEL = 675.4779 VDWAALS = 1698.8574
>> EELEC = -10342.8689 EHBOND = 0.0000 RESTRAINT = 2060.5140
>> EAMBER (non-restraint) = -6244.5868
>> Ewald error estimate: 0.1492E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 470 TIME(PS) = 0.470 TEMP(K) = 700.19 PRESS = 0.0
>> Etot = -653.0029 EKtot = 3218.3158 EPtot = -3871.3187
>> BOND = 592.1350 ANGLE = 977.2032 DIHED = 186.1718
>> 1-4 NB = 88.6097 1-4 EEL = 643.3851 VDWAALS = 1698.5667
>> EELEC = -10338.8402 EHBOND = 0.0000 RESTRAINT = 2281.4500
>> EAMBER (non-restraint) = -6152.7688
>> Ewald error estimate: 0.5419E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 480 TIME(PS) = 0.480 TEMP(K) = 635.67 PRESS = 0.0
>> Etot = -654.8485 EKtot = 2921.7918 EPtot = -3576.6403
>> BOND = 676.4262 ANGLE = 1001.5640 DIHED = 200.8859
>> 1-4 NB = 113.9314 1-4 EEL = 608.9318 VDWAALS = 1717.5658
>> EELEC = -10324.9056 EHBOND = 0.0000 RESTRAINT = 2428.9601
>> EAMBER (non-restraint) = -6005.6004
>> Ewald error estimate: 0.1665E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 490 TIME(PS) = 0.490 TEMP(K) = 676.05 PRESS = 0.0
>> Etot = -659.6928 EKtot = 3107.3942 EPtot = -3767.0870
>> BOND = 527.8603 ANGLE = 1096.9363 DIHED = 229.9446
>> 1-4 NB = 77.0441 1-4 EEL = 632.3586 VDWAALS = 1709.7579
>> EELEC = -10318.6956 EHBOND = 0.0000 RESTRAINT = 2277.7069
>> EAMBER (non-restraint) = -6044.7939
>> Ewald error estimate: 0.2563E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 500 TIME(PS) = 0.500 TEMP(K) = 741.65 PRESS = 0.0
>> Etot = -661.7531 EKtot = 3408.8920 EPtot = -4070.6451
>> BOND = 478.7353 ANGLE = 1208.3833 DIHED = 218.5728
>> 1-4 NB = 95.6966 1-4 EEL = 641.7648 VDWAALS = 1670.8441
>> EELEC = -10317.6843 EHBOND = 0.0000 RESTRAINT = 1933.0424
>> EAMBER (non-restraint) = -6003.6874
>> Ewald error estimate: 0.2699E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 510 TIME(PS) = 0.510 TEMP(K) = 837.48 PRESS = 0.0
>> Etot = -669.8334 EKtot = 3849.3862 EPtot = -4519.2196
>> BOND = 532.0114 ANGLE = 1110.0390 DIHED = 226.7269
>> 1-4 NB = 96.6352 1-4 EEL = 654.9645 VDWAALS = 1736.6683
>> EELEC = -10346.8160 EHBOND = 0.0000 RESTRAINT = 1470.5510
>> EAMBER (non-restraint) = -5989.7706
>> Ewald error estimate: 0.2996E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 520 TIME(PS) = 0.520 TEMP(K) = 945.85 PRESS = 0.0
>> Etot = -676.0356 EKtot = 4347.4838 EPtot = -5023.5194
>> BOND = 517.5891 ANGLE = 1020.2796 DIHED = 225.1991
>> 1-4 NB = 120.4736 1-4 EEL = 667.3029 VDWAALS = 1714.1473
>> EELEC = -10375.1533 EHBOND = 0.0000 RESTRAINT = 1086.6423
>> EAMBER (non-restraint) = -6110.1617
>> Ewald error estimate: 0.1057E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 530 TIME(PS) = 0.530 TEMP(K) = 987.17 PRESS = 0.0
>> Etot = -684.0763 EKtot = 4537.3873 EPtot = -5221.4636
>> BOND = 645.2123 ANGLE = 887.9715 DIHED = 220.2435
>> 1-4 NB = 115.8203 1-4 EEL = 680.3558 VDWAALS = 1767.4747
>> EELEC = -10381.5450 EHBOND = 0.0000 RESTRAINT = 843.0033
>> EAMBER (non-restraint) = -6064.4669
>> Ewald error estimate: 0.1644E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 540 TIME(PS) = 0.540 TEMP(K) = 977.03 PRESS = 0.0
>> Etot = -697.5441 EKtot = 4490.7958 EPtot = -5188.3398
>> BOND = 572.4310 ANGLE = 740.0068 DIHED = 217.8761
>> 1-4 NB = 153.5387 1-4 EEL = 718.9391 VDWAALS = 1735.8221
>> EELEC = -10397.3054 EHBOND = 0.0000 RESTRAINT = 1070.3517
>> EAMBER (non-restraint) = -6258.6916
>> Ewald error estimate: 0.8636E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 550 TIME(PS) = 0.550 TEMP(K) = 850.43 PRESS = 0.0
>> Etot = -698.6839 EKtot = 3908.8756 EPtot = -4607.5596
>> BOND = 429.3508 ANGLE = 1239.4252 DIHED = 230.0637
>> 1-4 NB = 103.2781 1-4 EEL = 694.8892 VDWAALS = 1755.9411
>> EELEC = -10390.4614 EHBOND = 0.0000 RESTRAINT = 1329.9538
>> EAMBER (non-restraint) = -5937.5134
>> Ewald error estimate: 0.1175E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 560 TIME(PS) = 0.560 TEMP(K) = 728.99 PRESS = 0.0
>> Etot = -702.2023 EKtot = 3350.7224 EPtot = -4052.9247
>> BOND = 436.3742 ANGLE = 1091.6582 DIHED = 256.1158
>> 1-4 NB = 252.9171 1-4 EEL = 647.5682 VDWAALS = 1807.4436
>> EELEC = -10351.8173 EHBOND = 0.0000 RESTRAINT = 1806.8155
>> EAMBER (non-restraint) = -5859.7402
>> Ewald error estimate: 0.1137E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 570 TIME(PS) = 0.570 TEMP(K) = 684.51 PRESS = 0.0
>> Etot = -705.0410 EKtot = 3146.2686 EPtot = -3851.3096
>> BOND = 556.8523 ANGLE = 1292.8900 DIHED = 249.2575
>> 1-4 NB = 149.4883 1-4 EEL = 634.4656 VDWAALS = 1660.3958
>> EELEC = -10318.5896 EHBOND = 0.0000 RESTRAINT = 1923.9305
>> EAMBER (non-restraint) = -5775.2401
>> Ewald error estimate: 0.5365E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 580 TIME(PS) = 0.580 TEMP(K) = 706.59 PRESS = 0.0
>> Etot = -712.7526 EKtot = 3247.7346 EPtot = -3960.4871
>> BOND = 529.1039 ANGLE = 1119.9141 DIHED = 200.3350
>> 1-4 NB = 104.7603 1-4 EEL = 631.3644 VDWAALS = 1669.9114
>> EELEC = -10294.4595 EHBOND = 0.0000 RESTRAINT = 2078.5833
>> EAMBER (non-restraint) = -6039.0705
>> Ewald error estimate: 0.6777E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 590 TIME(PS) = 0.590 TEMP(K) = 717.60 PRESS = 0.0
>> Etot = -716.9871 EKtot = 3298.3473 EPtot = -4015.3343
>> BOND = 532.7293 ANGLE = 1216.4513 DIHED = 240.2030
>> 1-4 NB = 66.9710 1-4 EEL = 623.3142 VDWAALS = 1635.0662
>> EELEC = -10283.0430 EHBOND = 0.0000 RESTRAINT = 1952.9738
>> EAMBER (non-restraint) = -5968.3081
>> Ewald error estimate: 0.9013E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 600 TIME(PS) = 0.600 TEMP(K) = 810.04 PRESS = 0.0
>> Etot = -724.5657 EKtot = 3723.2420 EPtot = -4447.8077
>> BOND = 495.7700 ANGLE = 1164.2640 DIHED = 216.8852
>> 1-4 NB = 86.5305 1-4 EEL = 659.8440 VDWAALS = 1646.3113
>> EELEC = -10312.9169 EHBOND = 0.0000 RESTRAINT = 1595.5043
>> EAMBER (non-restraint) = -6043.3119
>> Ewald error estimate: 0.2810E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 610 TIME(PS) = 0.610 TEMP(K) = 846.30 PRESS = 0.0
>> Etot = -727.8896 EKtot = 3889.9030 EPtot = -4617.7927
>> BOND = 597.7449 ANGLE = 1059.9576 DIHED = 208.4743
>> 1-4 NB = 156.4714 1-4 EEL = 700.8399 VDWAALS = 1657.1135
>> EELEC = -10349.7487 EHBOND = 0.0000 RESTRAINT = 1351.3545
>> EAMBER (non-restraint) = -5969.1471
>> Ewald error estimate: 0.1540E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 620 TIME(PS) = 0.620 TEMP(K) = 946.85 PRESS = 0.0
>> Etot = -741.0208 EKtot = 4352.0870 EPtot = -5093.1078
>> BOND = 403.4859 ANGLE = 1035.7886 DIHED = 197.5859
>> 1-4 NB = 105.4791 1-4 EEL = 706.3207 VDWAALS = 1734.8544
>> EELEC = -10356.6445 EHBOND = 0.0000 RESTRAINT = 1080.0219
>> EAMBER (non-restraint) = -6173.1297
>> Ewald error estimate: 0.9788E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 630 TIME(PS) = 0.630 TEMP(K) = 827.20 PRESS = 0.0
>> Etot = -745.3331 EKtot = 3802.1302 EPtot = -4547.4633
>> BOND = 459.6933 ANGLE = 1308.7907 DIHED = 246.7070
>> 1-4 NB = 132.1622 1-4 EEL = 685.5786 VDWAALS = 1761.7438
>> EELEC = -10369.0381 EHBOND = 0.0000 RESTRAINT = 1226.8992
>> EAMBER (non-restraint) = -5774.3625
>> Ewald error estimate: 0.7039E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 640 TIME(PS) = 0.640 TEMP(K) = 759.24 PRESS = 0.0
>> Etot = -750.5250 EKtot = 3489.7499 EPtot = -4240.2749
>> BOND = 475.0267 ANGLE = 1359.3184 DIHED = 249.0776
>> 1-4 NB = 134.6038 1-4 EEL = 686.7168 VDWAALS = 1697.0004
>> EELEC = -10364.3282 EHBOND = 0.0000 RESTRAINT = 1522.3094
>> EAMBER (non-restraint) = -5762.5843
>> Ewald error estimate: 0.8504E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 650 TIME(PS) = 0.650 TEMP(K) = 746.76 PRESS = 0.0
>> Etot = -755.6014 EKtot = 3432.3756 EPtot = -4187.9770
>> BOND = 614.3559 ANGLE = 1140.5310 DIHED = 230.0752
>> 1-4 NB = 163.1513 1-4 EEL = 653.9689 VDWAALS = 1753.4700
>> EELEC = -10342.0382 EHBOND = 0.0000 RESTRAINT = 1598.5090
>> EAMBER (non-restraint) = -5786.4860
>> Ewald error estimate: 0.1568E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 660 TIME(PS) = 0.660 TEMP(K) = 737.87 PRESS = 0.0
>> Etot = -762.5572 EKtot = 3391.5463 EPtot = -4154.1036
>> BOND = 625.7772 ANGLE = 1093.3740 DIHED = 247.9752
>> 1-4 NB = 100.6497 1-4 EEL = 655.9131 VDWAALS = 1695.9435
>> EELEC = -10332.7731 EHBOND = 0.0000 RESTRAINT = 1759.0369
>> EAMBER (non-restraint) = -5913.1405
>> Ewald error estimate: 0.1464E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 670 TIME(PS) = 0.670 TEMP(K) = 683.85 PRESS = 0.0
>> Etot = -774.1398 EKtot = 3143.2190 EPtot = -3917.3588
>> BOND = 545.6007 ANGLE = 1377.7416 DIHED = 295.3390
>> 1-4 NB = 127.7282 1-4 EEL = 665.8135 VDWAALS = 1674.5528
>> EELEC = -10343.9779 EHBOND = 0.0000 RESTRAINT = 1739.8433
>> EAMBER (non-restraint) = -5657.2021
>> Ewald error estimate: 0.2202E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 680 TIME(PS) = 0.680 TEMP(K) = 691.29 PRESS = 0.0
>> Etot = -777.3723 EKtot = 3177.4473 EPtot = -3954.8196
>> BOND = 527.9834 ANGLE = 1348.5193 DIHED = 320.5474
>> 1-4 NB = 114.9364 1-4 EEL = 676.9740 VDWAALS = 1696.1540
>> EELEC = -10328.7899 EHBOND = 0.0000 RESTRAINT = 1688.8558
>> EAMBER (non-restraint) = -5643.6753
>> Ewald error estimate: 0.1654E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 690 TIME(PS) = 0.690 TEMP(K) = 787.07 PRESS = 0.0
>> Etot = -786.0484 EKtot = 3617.6496 EPtot = -4403.6980
>> BOND = 608.4926 ANGLE = 1248.9028 DIHED = 264.7823
>> 1-4 NB = 82.4950 1-4 EEL = 649.8424 VDWAALS = 1636.6264
>> EELEC = -10310.3066 EHBOND = 0.0000 RESTRAINT = 1415.4670
>> EAMBER (non-restraint) = -5819.1650
>> Ewald error estimate: 0.2615E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 700 TIME(PS) = 0.700 TEMP(K) = 829.75 PRESS = 0.0
>> Etot = -787.0451 EKtot = 3813.8366 EPtot = -4600.8817
>> BOND = 633.0688 ANGLE = 1233.1979 DIHED = 243.4840
>> 1-4 NB = 150.4000 1-4 EEL = 650.7279 VDWAALS = 1637.3598
>> EELEC = -10311.8719 EHBOND = 0.0000 RESTRAINT = 1162.7518
>> EAMBER (non-restraint) = -5763.6335
>> Ewald error estimate: 0.1888E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 710 TIME(PS) = 0.710 TEMP(K) = 873.36 PRESS = 0.0
>> Etot = -796.6617 EKtot = 4014.2789 EPtot = -4810.9406
>> BOND = 626.2402 ANGLE = 1089.9499 DIHED = 242.6724
>> 1-4 NB = 101.0368 1-4 EEL = 645.3231 VDWAALS = 1751.5104
>> EELEC = -10335.2783 EHBOND = 0.0000 RESTRAINT = 1067.6048
>> EAMBER (non-restraint) = -5878.5455
>> Ewald error estimate: 0.2278E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 720 TIME(PS) = 0.720 TEMP(K) = 855.94 PRESS = 0.0
>> Etot = -807.7609 EKtot = 3934.2411 EPtot = -4742.0020
>> BOND = 557.7399 ANGLE = 1141.5248 DIHED = 270.4343
>> 1-4 NB = 182.9619 1-4 EEL = 666.9398 VDWAALS = 1658.3421
>> EELEC = -10324.7475 EHBOND = 0.0000 RESTRAINT = 1104.8025
>> EAMBER (non-restraint) = -5846.8045
>> Ewald error estimate: 0.2863E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 730 TIME(PS) = 0.730 TEMP(K) = 785.07 PRESS = 0.0
>> Etot = -804.7104 EKtot = 3608.4945 EPtot = -4413.2049
>> BOND = 442.1768 ANGLE = 1417.2926 DIHED = 247.0963
>> 1-4 NB = 164.7252 1-4 EEL = 685.5205 VDWAALS = 1796.4586
>> EELEC = -10367.1108 EHBOND = 0.0000 RESTRAINT = 1200.6357
>> EAMBER (non-restraint) = -5613.8406
>> Ewald error estimate: 0.2193E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 740 TIME(PS) = 0.740 TEMP(K) = 716.49 PRESS = 0.0
>> Etot = -807.8089 EKtot = 3293.2526 EPtot = -4101.0615
>> BOND = 575.9201 ANGLE = 1275.9112 DIHED = 306.2040
>> 1-4 NB = 170.6300 1-4 EEL = 689.3454 VDWAALS = 1724.2768
>> EELEC = -10345.2708 EHBOND = 0.0000 RESTRAINT = 1501.9219
>> EAMBER (non-restraint) = -5602.9834
>> Ewald error estimate: 0.1772E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 750 TIME(PS) = 0.750 TEMP(K) = 685.86 PRESS = 0.0
>> Etot = -814.0438 EKtot = 3152.4687 EPtot = -3966.5125
>> BOND = 715.6145 ANGLE = 1192.9345 DIHED = 314.5964
>> 1-4 NB = 117.0899 1-4 EEL = 663.1579 VDWAALS = 1676.9424
>> EELEC = -10333.7449 EHBOND = 0.0000 RESTRAINT = 1686.8968
>> EAMBER (non-restraint) = -5653.4093
>> Ewald error estimate: 0.2305E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 760 TIME(PS) = 0.760 TEMP(K) = 710.73 PRESS = 0.0
>> Etot = -821.7715 EKtot = 3266.7997 EPtot = -4088.5712
>> BOND = 583.4158 ANGLE = 1110.5159 DIHED = 295.0674
>> 1-4 NB = 110.1366 1-4 EEL = 688.9594 VDWAALS = 1719.3740
>> EELEC = -10340.6050 EHBOND = 0.0000 RESTRAINT = 1744.5648
>> EAMBER (non-restraint) = -5833.1359
>> Ewald error estimate: 0.1774E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 770 TIME(PS) = 0.770 TEMP(K) = 673.01 PRESS = 0.0
>> Etot = -827.3331 EKtot = 3093.3934 EPtot = -3920.7265
>> BOND = 628.7924 ANGLE = 1457.0554 DIHED = 246.4413
>> 1-4 NB = 113.1392 1-4 EEL = 653.2451 VDWAALS = 1689.3571
>> EELEC = -10344.6197 EHBOND = 0.0000 RESTRAINT = 1635.8628
>> EAMBER (non-restraint) = -5556.5892
>> Ewald error estimate: 0.1629E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 780 TIME(PS) = 0.780 TEMP(K) = 752.96 PRESS = 0.0
>> Etot = -836.7565 EKtot = 3460.8943 EPtot = -4297.6507
>> BOND = 364.7641 ANGLE = 1303.7968 DIHED = 237.2387
>> 1-4 NB = 141.9289 1-4 EEL = 647.0968 VDWAALS = 1659.4863
>> EELEC = -10319.2976 EHBOND = 0.0000 RESTRAINT = 1667.3354
>> EAMBER (non-restraint) = -5964.9861
>> Ewald error estimate: 0.2665E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 790 TIME(PS) = 0.790 TEMP(K) = 771.97 PRESS = 0.0
>> Etot = -662.1457 EKtot = 3548.2795 EPtot = -4210.4252
>> BOND = 464.3237 ANGLE = 1381.1666 DIHED = 251.2352
>> 1-4 NB = 96.4707 1-4 EEL = 642.8180 VDWAALS = 1684.1876
>> EELEC = -10311.9305 EHBOND = 0.0000 RESTRAINT = 1581.3035
>> EAMBER (non-restraint) = -5791.7288
>> Ewald error estimate: 0.2825E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 800 TIME(PS) = 0.800 TEMP(K) = 819.59 PRESS = 0.0
>> Etot = -669.3850 EKtot = 3767.1305 EPtot = -4436.5155
>> BOND = 579.8734 ANGLE = 1168.5473 DIHED = 247.6624
>> 1-4 NB = 126.7687 1-4 EEL = 684.4815 VDWAALS = 1752.7724
>> EELEC = -10346.3045 EHBOND = 0.0000 RESTRAINT = 1349.6833
>> EAMBER (non-restraint) = -5786.1987
>> Ewald error estimate: 0.3090E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 810 TIME(PS) = 0.810 TEMP(K) = 805.44 PRESS = 0.0
>> Etot = -670.9539 EKtot = 3702.1117 EPtot = -4373.0655
>> BOND = 529.9288 ANGLE = 1282.1564 DIHED = 262.5857
>> 1-4 NB = 119.6228 1-4 EEL = 671.9282 VDWAALS = 1723.1731
>> EELEC = -10345.2159 EHBOND = 0.0000 RESTRAINT = 1382.7553
>> EAMBER (non-restraint) = -5755.8208
>> Ewald error estimate: 0.3007E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 820 TIME(PS) = 0.820 TEMP(K) = 827.84 PRESS = 0.0
>> Etot = -678.6186 EKtot = 3805.0493 EPtot = -4483.6679
>> BOND = 433.6614 ANGLE = 1390.2401 DIHED = 258.3572
>> 1-4 NB = 153.0131 1-4 EEL = 642.5589 VDWAALS = 1655.1916
>> EELEC = -10332.0523 EHBOND = 0.0000 RESTRAINT = 1315.3622
>> EAMBER (non-restraint) = -5799.0301
>> Ewald error estimate: 0.1461E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 830 TIME(PS) = 0.830 TEMP(K) = 802.48 PRESS = 0.0
>> Etot = -683.6012 EKtot = 3688.5205 EPtot = -4372.1216
>> BOND = 587.4449 ANGLE = 1144.9948 DIHED = 232.2161
>> 1-4 NB = 67.3752 1-4 EEL = 628.7117 VDWAALS = 1646.1773
>> EELEC = -10285.8196 EHBOND = 0.0000 RESTRAINT = 1606.7780
>> EAMBER (non-restraint) = -5978.8996
>> Ewald error estimate: 0.1586E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 840 TIME(PS) = 0.840 TEMP(K) = 714.99 PRESS = 0.0
>> Etot = -689.7182 EKtot = 3286.3447 EPtot = -3976.0629
>> BOND = 752.4621 ANGLE = 1160.1457 DIHED = 207.7614
>> 1-4 NB = 91.2035 1-4 EEL = 627.1384 VDWAALS = 1693.8919
>> EELEC = -10295.2859 EHBOND = 0.0000 RESTRAINT = 1786.6201
>> EAMBER (non-restraint) = -5762.6830
>> Ewald error estimate: 0.1998E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 850 TIME(PS) = 0.850 TEMP(K) = 646.44 PRESS = 0.0
>> Etot = -682.1117 EKtot = 2971.2896 EPtot = -3653.4014
>> BOND = 837.8036 ANGLE = 1450.5828 DIHED = 255.8017
>> 1-4 NB = 104.6971 1-4 EEL = 661.7919 VDWAALS = 1645.9240
>> EELEC = -10332.5910 EHBOND = 0.0000 RESTRAINT = 1722.5885
>> EAMBER (non-restraint) = -5375.9899
>> Ewald error estimate: 0.6459E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 860 TIME(PS) = 0.860 TEMP(K) = 779.04 PRESS = 0.0
>> Etot = -693.4581 EKtot = 3580.7681 EPtot = -4274.2262
>> BOND = 479.1716 ANGLE = 1252.9120 DIHED = 218.0519
>> 1-4 NB = 202.1985 1-4 EEL = 677.0069 VDWAALS = 1656.4812
>> EELEC = -10347.2868 EHBOND = 0.0000 RESTRAINT = 1587.2385
>> EAMBER (non-restraint) = -5861.4646
>> Ewald error estimate: 0.5496E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 870 TIME(PS) = 0.870 TEMP(K) = 741.12 PRESS = 0.0
>> Etot = -705.7715 EKtot = 3406.4822 EPtot = -4112.2537
>> BOND = 549.5952 ANGLE = 1267.2910 DIHED = 224.6654
>> 1-4 NB = 210.5021 1-4 EEL = 688.7713 VDWAALS = 1717.0648
>> EELEC = -10373.0623 EHBOND = 0.0000 RESTRAINT = 1602.9187
>> EAMBER (non-restraint) = -5715.1724
>> Ewald error estimate: 0.5886E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 880 TIME(PS) = 0.880 TEMP(K) = 683.57 PRESS = 0.0
>> Etot = -705.2447 EKtot = 3141.9358 EPtot = -3847.1805
>> BOND = 645.5216 ANGLE = 1438.7478 DIHED = 274.9754
>> 1-4 NB = 164.6510 1-4 EEL = 701.1704 VDWAALS = 1699.7107
>> EELEC = -10354.6161 EHBOND = 0.0000 RESTRAINT = 1582.6586
>> EAMBER (non-restraint) = -5429.8391
>> Ewald error estimate: 0.4097E-05
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 890 TIME(PS) = 0.890 TEMP(K) = 834.19 PRESS = 0.0
>> Etot = -717.0668 EKtot = 3834.2445 EPtot = -4551.3113
>> BOND = 517.9820 ANGLE = 1247.0321 DIHED = 246.8988
>> 1-4 NB = 120.0597 1-4 EEL = 694.0795 VDWAALS = 1673.2430
>> EELEC = -10336.8211 EHBOND = 0.0000 RESTRAINT = 1286.2147
>> EAMBER (non-restraint) = -5837.5261
>> Ewald error estimate: 0.3145E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 900 TIME(PS) = 0.900 TEMP(K) = 816.20 PRESS = 0.0
>> Etot = -715.8682 EKtot = 3751.5569 EPtot = -4467.4251
>> BOND = 776.6018 ANGLE = 1175.3816 DIHED = 251.4828
>> 1-4 NB = 86.9495 1-4 EEL = 670.3405 VDWAALS = 1662.7997
>> EELEC = -10301.2297 EHBOND = 0.0000 RESTRAINT = 1210.2488
>> EAMBER (non-restraint) = -5677.6738
>> Ewald error estimate: 0.6409E-06
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 910 TIME(PS) = 0.910 TEMP(K) = 868.64 PRESS = 0.0
>> Etot = -730.6007 EKtot = 3992.5965 EPtot = -4723.1971
>> BOND = 682.5148 ANGLE = 1176.0077 DIHED = 224.8867
>> 1-4 NB = 102.6458 1-4 EEL = 634.5575 VDWAALS = 1643.8589
>> EELEC = -10281.8469 EHBOND = 0.0000 RESTRAINT = 1094.1785
>> EAMBER (non-restraint) = -5817.3756
>> Ewald error estimate: 0.5489E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 920 TIME(PS) = 0.920 TEMP(K) = 841.35 PRESS = 0.0
>> Etot = -681.2443 EKtot = 3867.1742 EPtot = -4548.4185
>> BOND = 571.8402 ANGLE = 1322.2431 DIHED = 256.5530
>> 1-4 NB = 67.5888 1-4 EEL = 642.3075 VDWAALS = 1658.7733
>> EELEC = -10266.1236 EHBOND = 0.0000 RESTRAINT = 1198.3993
>> EAMBER (non-restraint) = -5746.8178
>> Ewald error estimate: 0.1759E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 930 TIME(PS) = 0.930 TEMP(K) = 822.65 PRESS = 0.0
>> Etot = -681.2826 EKtot = 3781.2143 EPtot = -4462.4969
>> BOND = 615.7695 ANGLE = 1221.3000 DIHED = 207.7002
>> 1-4 NB = 71.0123 1-4 EEL = 622.1417 VDWAALS = 1635.4905
>> EELEC = -10256.3545 EHBOND = 0.0000 RESTRAINT = 1420.4436
>> EAMBER (non-restraint) = -5882.9404
>> Ewald error estimate: 0.2050E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 940 TIME(PS) = 0.940 TEMP(K) = 791.66 PRESS = 0.0
>> Etot = -685.1879 EKtot = 3638.7791 EPtot = -4323.9670
>> BOND = 541.6622 ANGLE = 1208.4881 DIHED = 220.8834
>> 1-4 NB = 112.2960 1-4 EEL = 638.7538 VDWAALS = 1732.4765
>> EELEC = -10299.3987 EHBOND = 0.0000 RESTRAINT = 1520.8717
>> EAMBER (non-restraint) = -5844.8387
>> Ewald error estimate: 0.1708E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 950 TIME(PS) = 0.950 TEMP(K) = 745.86 PRESS = 0.0
>> Etot = -627.5187 EKtot = 3428.2642 EPtot = -4055.7829
>> BOND = 574.4587 ANGLE = 1340.4378 DIHED = 192.5537
>> 1-4 NB = 194.6864 1-4 EEL = 681.3057 VDWAALS = 1670.2852
>> EELEC = -10337.8852 EHBOND = 0.0000 RESTRAINT = 1628.3749
>> EAMBER (non-restraint) = -5684.1578
>> Ewald error estimate: 0.1334E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 960 TIME(PS) = 0.960 TEMP(K) = 755.39 PRESS = 0.0
>> Etot = -633.8552 EKtot = 3472.0466 EPtot = -4105.9017
>> BOND = 574.8704 ANGLE = 1160.3544 DIHED = 241.3109
>> 1-4 NB = 176.6110 1-4 EEL = 700.8962 VDWAALS = 1661.4369
>> EELEC = -10365.0033 EHBOND = 0.0000 RESTRAINT = 1743.6216
>> EAMBER (non-restraint) = -5849.5233
>> Ewald error estimate: 0.3087E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 970 TIME(PS) = 0.970 TEMP(K) = 782.03 PRESS = 0.0
>> Etot = -636.7456 EKtot = 3594.5187 EPtot = -4231.2643
>> BOND = 557.1005 ANGLE = 1301.7913 DIHED = 246.5460
>> 1-4 NB = 150.4485 1-4 EEL = 718.2273 VDWAALS = 1658.5540
>> EELEC = -10393.1568 EHBOND = 0.0000 RESTRAINT = 1529.2249
>> EAMBER (non-restraint) = -5760.4892
>> Ewald error estimate: 0.2716E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 980 TIME(PS) = 0.980 TEMP(K) = 860.55 PRESS = 0.0
>> Etot = -640.9391 EKtot = 3955.4286 EPtot = -4596.3677
>> BOND = 692.5581 ANGLE = 1184.9423 DIHED = 207.3064
>> 1-4 NB = 120.7526 1-4 EEL = 700.7099 VDWAALS = 1681.8661
>> EELEC = -10375.0976 EHBOND = 0.0000 RESTRAINT = 1190.5945
>> EAMBER (non-restraint) = -5786.9622
>> Ewald error estimate: 0.2605E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 990 TIME(PS) = 0.990 TEMP(K) = 882.54 PRESS = 0.0
>> Etot = -652.8084 EKtot = 4056.5004 EPtot = -4709.3089
>> BOND = 625.7913 ANGLE = 1287.9555 DIHED = 244.7453
>> 1-4 NB = 109.4711 1-4 EEL = 689.5802 VDWAALS = 1672.8204
>> EELEC = -10360.6473 EHBOND = 0.0000 RESTRAINT = 1020.9746
>> EAMBER (non-restraint) = -5730.2835
>> Ewald error estimate: 0.2441E-03
>> ------------------------------------------------------------------------------
>>
>>check COM velocity, temp: 0.061792 5.75(Removed)
>>
>> NSTEP = 1000 TIME(PS) = 1.000 TEMP(K) = 852.58 PRESS = 0.0
>> Etot = -542.4961 EKtot = 3918.7763 EPtot = -4461.2724
>> BOND = 610.6184 ANGLE = 1506.5609 DIHED = 227.3571
>> 1-4 NB = 120.6515 1-4 EEL = 648.8067 VDWAALS = 1692.9835
>> EELEC = -10346.1102 EHBOND = 0.0000 RESTRAINT = 1077.8597
>> EAMBER (non-restraint) = -5539.1321
>> Ewald error estimate: 0.2268E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1005; vmax = 24.2867738
>> vlimit exceeded for step 1006; vmax = 20.992526
>> vlimit exceeded for step 1007; vmax = 26.4799639
>>
>> NSTEP = 1010 TIME(PS) = 1.010 TEMP(K) = 833.99 PRESS = 0.0
>> Etot = -144.3033 EKtot = 3833.3247 EPtot = -3977.6280
>> BOND = 777.0147 ANGLE = 1568.1772 DIHED = 246.9206
>> 1-4 NB = 160.7613 1-4 EEL = 661.5782 VDWAALS = 1793.6646
>> EELEC = -10348.5841 EHBOND = 0.0000 RESTRAINT = 1162.8396
>> EAMBER (non-restraint) = -5140.4676
>> Ewald error estimate: 0.1850E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1020 TIME(PS) = 1.020 TEMP(K) = 890.81 PRESS = 0.0
>> Etot = -184.4768 EKtot = 4094.5130 EPtot = -4278.9898
>> BOND = 629.0436 ANGLE = 1386.6678 DIHED = 263.1483
>> 1-4 NB = 148.2912 1-4 EEL = 650.9783 VDWAALS = 1652.8793
>> EELEC = -10326.5703 EHBOND = 0.0000 RESTRAINT = 1316.5719
>> EAMBER (non-restraint) = -5595.5617
>> Ewald error estimate: 0.1019E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1030 TIME(PS) = 1.030 TEMP(K) = 780.54 PRESS = 0.0
>> Etot = -125.6962 EKtot = 3587.6410 EPtot = -3713.3372
>> BOND = 724.8916 ANGLE = 1496.9982 DIHED = 259.0280
>> 1-4 NB = 230.9942 1-4 EEL = 670.0055 VDWAALS = 1688.5731
>> EELEC = -10342.9909 EHBOND = 0.0000 RESTRAINT = 1559.1632
>> EAMBER (non-restraint) = -5272.5003
>> Ewald error estimate: 0.1195E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1040 TIME(PS) = 1.040 TEMP(K) = 803.89 PRESS = 0.0
>> Etot = -124.7565 EKtot = 3694.9637 EPtot = -3819.7202
>> BOND = 784.3007 ANGLE = 1591.3019 DIHED = 249.0853
>> 1-4 NB = 178.2411 1-4 EEL = 664.4944 VDWAALS = 1644.3581
>> EELEC = -10346.8476 EHBOND = 0.0000 RESTRAINT = 1415.3460
>> EAMBER (non-restraint) = -5235.0662
>> Ewald error estimate: 0.8624E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1050 TIME(PS) = 1.050 TEMP(K) = 916.48 PRESS = 0.0
>> Etot = -130.7049 EKtot = 4212.4652 EPtot = -4343.1701
>> BOND = 657.4341 ANGLE = 1307.8817 DIHED = 275.1356
>> 1-4 NB = 81.2718 1-4 EEL = 655.9393 VDWAALS = 1691.9436
>> EELEC = -10343.4276 EHBOND = 0.0000 RESTRAINT = 1330.6513
>> EAMBER (non-restraint) = -5673.8214
>> Ewald error estimate: 0.2138E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1060 TIME(PS) = 1.060 TEMP(K) = 890.27 PRESS = 0.0
>> Etot = -135.6118 EKtot = 4092.0194 EPtot = -4227.6312
>> BOND = 678.0845 ANGLE = 1304.2175 DIHED = 183.7820
>> 1-4 NB = 162.2274 1-4 EEL = 686.0435 VDWAALS = 1757.2436
>> EELEC = -10332.1358 EHBOND = 0.0000 RESTRAINT = 1332.9061
>> EAMBER (non-restraint) = -5560.5373
>> Ewald error estimate: 0.2587E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1067; vmax = 78.9103962
>> vlimit exceeded for step 1068; vmax = 27.6194632
>>
>> NSTEP = 1070 TIME(PS) = 1.070 TEMP(K) = 944.38 PRESS = 0.0
>> Etot = 123.9341 EKtot = 4340.7255 EPtot = -4216.7914
>> BOND = 553.4801 ANGLE = 1385.3399 DIHED = 269.7750
>> 1-4 NB = 117.1823 1-4 EEL = 682.4269 VDWAALS = 1710.2152
>> EELEC = -10342.0873 EHBOND = 0.0000 RESTRAINT = 1406.8765
>> EAMBER (non-restraint) = -5623.6679
>> Ewald error estimate: 0.2870E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1070; vmax = 28.2862974
>> vlimit exceeded for step 1071; vmax = 20.4213798
>> vlimit exceeded for step 1074; vmax = 20.8287915
>> vlimit exceeded for step 1075; vmax = 21.6974783
>>
>> NSTEP = 1080 TIME(PS) = 1.080 TEMP(K) = 918.97 PRESS = 0.0
>> Etot = -119.9699 EKtot = 4223.9273 EPtot = -4343.8972
>> BOND = 476.6845 ANGLE = 1474.1654 DIHED = 232.5429
>> 1-4 NB = 95.0193 1-4 EEL = 673.3664 VDWAALS = 1649.8425
>> EELEC = -10344.9152 EHBOND = 0.0000 RESTRAINT = 1399.3970
>> EAMBER (non-restraint) = -5743.2941
>> Ewald error estimate: 0.2490E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1082; vmax = 24.1608229
>>
>> NSTEP = 1090 TIME(PS) = 1.090 TEMP(K) = 852.83 PRESS = 0.0
>> Etot = -204.2592 EKtot = 3919.9186 EPtot = -4124.1778
>> BOND = 477.8033 ANGLE = 1627.3304 DIHED = 242.4002
>> 1-4 NB = 154.5270 1-4 EEL = 651.3392 VDWAALS = 1690.5330
>> EELEC = -10345.7806 EHBOND = 0.0000 RESTRAINT = 1377.6698
>> EAMBER (non-restraint) = -5501.8476
>> Ewald error estimate: 0.2891E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1100 TIME(PS) = 1.100 TEMP(K) = 940.22 PRESS = 0.0
>> Etot = -130.6292 EKtot = 4321.6189 EPtot = -4452.2481
>> BOND = 702.4339 ANGLE = 1331.1111 DIHED = 227.6064
>> 1-4 NB = 96.0098 1-4 EEL = 656.5719 VDWAALS = 1754.0524
>> EELEC = -10339.5606 EHBOND = 0.0000 RESTRAINT = 1119.5270
>> EAMBER (non-restraint) = -5571.7751
>> Ewald error estimate: 0.2495E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1110 TIME(PS) = 1.110 TEMP(K) = 943.01 PRESS = 0.0
>> Etot = 196.1759 EKtot = 4334.4082 EPtot = -4138.2323
>> BOND = 593.7083 ANGLE = 1655.3863 DIHED = 189.3526
>> 1-4 NB = 105.0453 1-4 EEL = 640.2598 VDWAALS = 1735.9050
>> EELEC = -10355.1160 EHBOND = 0.0000 RESTRAINT = 1297.2264
>> EAMBER (non-restraint) = -5435.4588
>> Ewald error estimate: 0.2716E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1120 TIME(PS) = 1.120 TEMP(K) = 911.71 PRESS = 0.0
>> Etot = 174.1847 EKtot = 4190.5461 EPtot = -4016.3614
>> BOND = 662.3768 ANGLE = 1494.3605 DIHED = 202.9767
>> 1-4 NB = 193.2902 1-4 EEL = 675.1482 VDWAALS = 1731.8246
>> EELEC = -10357.3896 EHBOND = 0.0000 RESTRAINT = 1381.0512
>> EAMBER (non-restraint) = -5397.4126
>> Ewald error estimate: 0.2262E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1130 TIME(PS) = 1.130 TEMP(K) = 888.93 PRESS = 0.0
>> Etot = 182.6877 EKtot = 4085.8777 EPtot = -3903.1900
>> BOND = 569.5106 ANGLE = 1468.0746 DIHED = 235.0684
>> 1-4 NB = 176.8863 1-4 EEL = 689.0500 VDWAALS = 1684.1100
>> EELEC = -10352.4555 EHBOND = 0.0000 RESTRAINT = 1626.5656
>> EAMBER (non-restraint) = -5529.7556
>> Ewald error estimate: 0.2864E-03
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1140 TIME(PS) = 1.140 TEMP(K) = 820.73 PRESS = 0.0
>> Etot = 186.2216 EKtot = 3772.3822 EPtot = -3586.1606
>> BOND = 973.2082 ANGLE = 1329.1974 DIHED = 223.2268
>> 1-4 NB = 89.0214 1-4 EEL = 689.4617 VDWAALS = 1700.7457
>> EELEC = -10369.8642 EHBOND = 0.0000 RESTRAINT = 1778.8423
>> EAMBER (non-restraint) = -5365.0029
>> Ewald error estimate: 0.1100E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1149; vmax = 56.3584119
>>
>> NSTEP = 1150 TIME(PS) = 1.150 TEMP(K) = 850.17 PRESS = 0.0
>> Etot = 405.5529 EKtot = 3907.6980 EPtot = -3502.1451
>> BOND = 722.5435 ANGLE = 1462.4770 DIHED = 240.2591
>> 1-4 NB = 449.5799 1-4 EEL = 673.2387 VDWAALS = 1659.3333
>> EELEC = -10346.5456 EHBOND = 0.0000 RESTRAINT = 1636.9691
>> EAMBER (non-restraint) = -5139.1142
>> Ewald error estimate: 0.1160E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1150; vmax = 20.8674359
>> vlimit exceeded for step 1152; vmax = 20.9743995
>>
>> NSTEP = 1160 TIME(PS) = 1.160 TEMP(K) = 907.81 PRESS = 0.0
>> Etot = 642.9102 EKtot = 4172.6447 EPtot = -3529.7345
>> BOND = 728.7140 ANGLE = 1885.8497 DIHED = 277.1188
>> 1-4 NB = 208.7017 1-4 EEL = 695.9068 VDWAALS = 1703.7271
>> EELEC = -10388.7449 EHBOND = 0.0000 RESTRAINT = 1358.9923
>> EAMBER (non-restraint) = -4888.7269
>> Ewald error estimate: 0.1100E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1161; vmax = 28.0752129
>> vlimit exceeded for step 1162; vmax = 22.5023328
>> vlimit exceeded for step 1164; vmax = 23.7607799
>> vlimit exceeded for step 1165; vmax = 21.722565
>>
>> NSTEP = 1170 TIME(PS) = 1.170 TEMP(K) = 1065.64 PRESS = 0.0
>> Etot = 887.3536 EKtot = 4898.0633 EPtot = -4010.7097
>> BOND = 556.7012 ANGLE = 1839.7633 DIHED = 299.3881
>> 1-4 NB = 253.1573 1-4 EEL = 618.6651 VDWAALS = 1667.4280
>> EELEC = -10322.9143 EHBOND = 0.0000 RESTRAINT = 1077.1016
>> EAMBER (non-restraint) = -5087.8113
>> Ewald error estimate: 0.1978E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1173; vmax = 28.5433601
>> vlimit exceeded for step 1174; vmax = 20.4629832
>> vlimit exceeded for step 1175; vmax = 21.3812208
>>
>> NSTEP = 1180 TIME(PS) = 1.180 TEMP(K) = 963.88 PRESS = 0.0
>> Etot = 755.3082 EKtot = 4430.3416 EPtot = -3675.0333
>> BOND = 751.8969 ANGLE = 1947.3088 DIHED = 267.5463
>> 1-4 NB = 100.1889 1-4 EEL = 673.4003 VDWAALS = 1674.4948
>> EELEC = -10355.9016 EHBOND = 0.0000 RESTRAINT = 1266.0324
>> EAMBER (non-restraint) = -4941.0657
>> Ewald error estimate: 0.2859E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1182; vmax = 20.6467536
>>
>> NSTEP = 1190 TIME(PS) = 1.190 TEMP(K) = 947.32 PRESS = 0.0
>> Etot = 712.9055 EKtot = 4354.2212 EPtot = -3641.3157
>> BOND = 784.2876 ANGLE = 1707.7097 DIHED = 245.7815
>> 1-4 NB = 122.2536 1-4 EEL = 672.8458 VDWAALS = 1713.8786
>> EELEC = -10349.6869 EHBOND = 0.0000 RESTRAINT = 1461.6143
>> EAMBER (non-restraint) = -5102.9300
>> Ewald error estimate: 0.3264E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1190; vmax = 26.6008637
>> vlimit exceeded for step 1191; vmax = 21.935077
>> vlimit exceeded for step 1196; vmax = 20.474234
>> vlimit exceeded for step 1197; vmax = 21.7235108
>> vlimit exceeded for step 1198; vmax = 20.2965869
>>
>> NSTEP = 1200 TIME(PS) = 1.200 TEMP(K) = 973.35 PRESS = 0.0
>> Etot = 1171.9866 EKtot = 4473.8687 EPtot = -3301.8821
>> BOND = 803.3684 ANGLE = 1762.4004 DIHED = 261.4044
>> 1-4 NB = 133.3293 1-4 EEL = 666.3763 VDWAALS = 1815.3207
>> EELEC = -10347.9298 EHBOND = 0.0000 RESTRAINT = 1603.8482
>> EAMBER (non-restraint) = -4905.7303
>> Ewald error estimate: 0.2971E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1200; vmax = 48.8918891
>> vlimit exceeded for step 1202; vmax = 23.854233
>> vlimit exceeded for step 1208; vmax = 23.9911585
>>
>> NSTEP = 1210 TIME(PS) = 1.210 TEMP(K) = 1068.21 PRESS = 0.0
>> Etot = 1158.6119 EKtot = 4909.8884 EPtot = -3751.2766
>> BOND = 594.6909 ANGLE = 1785.2813 DIHED = 268.7282
>> 1-4 NB = 145.1881 1-4 EEL = 648.1768 VDWAALS = 1655.0173
>> EELEC = -10334.3741 EHBOND = 0.0000 RESTRAINT = 1486.0149
>> EAMBER (non-restraint) = -5237.2914
>> Ewald error estimate: 0.3282E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1212; vmax = 20.2864748
>> vlimit exceeded for step 1215; vmax = 129.025721
>> vlimit exceeded for step 1216; vmax = 22.340102
>> vlimit exceeded for step 1217; vmax = 139.438717
>> vlimit exceeded for step 1218; vmax = 21.3909611
>> vlimit exceeded for step 1219; vmax = 30.7367282
>>
>> NSTEP = 1220 TIME(PS) = 1.220 TEMP(K) = 1217.45 PRESS = 0.0
>> Etot = 2557.9770 EKtot = 5595.8447 EPtot = -3037.8677
>> BOND = 861.0786 ANGLE = 1930.4441 DIHED = 231.6513
>> 1-4 NB = 418.0765 1-4 EEL = 670.1082 VDWAALS = 1675.7497
>> EELEC = -10335.4329 EHBOND = 0.0000 RESTRAINT = 1510.4567
>> EAMBER (non-restraint) = -4548.3244
>> Ewald error estimate: 0.2567E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1220; vmax = 21.6670332
>> vlimit exceeded for step 1221; vmax = 22.618925
>> vlimit exceeded for step 1223; vmax = 20.707505
>> vlimit exceeded for step 1227; vmax = 20.7062165
>> vlimit exceeded for step 1228; vmax = 20.2897383
>> vlimit exceeded for step 1229; vmax = 22.8153197
>>
>> NSTEP = 1230 TIME(PS) = 1.230 TEMP(K) = 1206.21 PRESS = 0.0
>> Etot = 2397.9628 EKtot = 5544.1837 EPtot = -3146.2208
>> BOND = 1083.9096 ANGLE = 1673.7073 DIHED = 231.8116
>> 1-4 NB = 179.9958 1-4 EEL = 672.0839 VDWAALS = 1770.9535
>> EELEC = -10343.0759 EHBOND = 0.0000 RESTRAINT = 1584.3934
>> EAMBER (non-restraint) = -4730.6143
>> Ewald error estimate: 0.2533E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1232; vmax = 23.282477
>> vlimit exceeded for step 1236; vmax = 22.4397342
>>
>> NSTEP = 1240 TIME(PS) = 1.240 TEMP(K) = 1113.02 PRESS = 0.0
>> Etot = 2348.5026 EKtot = 5115.8497 EPtot = -2767.3471
>> BOND = 1259.8587 ANGLE = 1833.7932 DIHED = 239.0703
>> 1-4 NB = 138.5374 1-4 EEL = 676.0150 VDWAALS = 1722.8090
>> EELEC = -10345.3265 EHBOND = 0.0000 RESTRAINT = 1707.8958
>> EAMBER (non-restraint) = -4475.2428
>> Ewald error estimate: 0.3060E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1246; vmax = 22.5883349
>> vlimit exceeded for step 1248; vmax = 29.3647311
>>
>> NSTEP = 1250 TIME(PS) = 1.250 TEMP(K) = 1159.51 PRESS = 0.0
>> Etot = 2240.2231 EKtot = 5329.5574 EPtot = -3089.3343
>> BOND = 970.0629 ANGLE = 1810.1443 DIHED = 234.3409
>> 1-4 NB = 216.2236 1-4 EEL = 695.1753 VDWAALS = 1663.2736
>> EELEC = -10340.3655 EHBOND = 0.0000 RESTRAINT = 1661.8105
>> EAMBER (non-restraint) = -4751.1449
>> Ewald error estimate: 0.2936E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1250; vmax = 22.5879395
>> vlimit exceeded for step 1253; vmax = 20.798473
>> vlimit exceeded for step 1254; vmax = 21.2240849
>> vlimit exceeded for step 1256; vmax = 24.330483
>> vlimit exceeded for step 1257; vmax = 21.1583819
>>
>> NSTEP = 1260 TIME(PS) = 1.260 TEMP(K) = 1066.53 PRESS = 0.0
>> Etot = 2057.9124 EKtot = 4902.1801 EPtot = -2844.2677
>> BOND = 917.5879 ANGLE = 2216.7810 DIHED = 227.8712
>> 1-4 NB = 259.0835 1-4 EEL = 662.9815 VDWAALS = 1681.2072
>> EELEC = -10339.2309 EHBOND = 0.0000 RESTRAINT = 1529.4509
>> EAMBER (non-restraint) = -4373.7186
>> Ewald error estimate: 0.3045E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1261; vmax = 51.2021364
>> vlimit exceeded for step 1262; vmax = 21.8435697
>> vlimit exceeded for step 1263; vmax = 23.8100657
>> vlimit exceeded for step 1265; vmax = 119.937869
>> vlimit exceeded for step 1266; vmax = 27.9330452
>> vlimit exceeded for step 1267; vmax = 22.6157279
>> vlimit exceeded for step 1269; vmax = 34.3959444
>>
>> NSTEP = 1270 TIME(PS) = 1.270 TEMP(K) = 1499.01 PRESS = 0.0
>> Etot = 3916.9823 EKtot = 6890.0245 EPtot = -2973.0422
>> BOND = 817.7742 ANGLE = 1942.7466 DIHED = 270.2562
>> 1-4 NB = 146.7754 1-4 EEL = 660.2294 VDWAALS = 1848.1185
>> EELEC = -10340.4481 EHBOND = 0.0000 RESTRAINT = 1681.5056
>> EAMBER (non-restraint) = -4654.5478
>> Ewald error estimate: 0.2607E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1270; vmax = 21.1016055
>> vlimit exceeded for step 1271; vmax = 20.6863378
>> vlimit exceeded for step 1273; vmax = 22.5441561
>> vlimit exceeded for step 1276; vmax = 22.5919507
>> vlimit exceeded for step 1277; vmax = 25.7444431
>>
>> NSTEP = 1280 TIME(PS) = 1.280 TEMP(K) = 1327.62 PRESS = 0.0
>> Etot = 4426.2356 EKtot = 6102.2488 EPtot = -1676.0132
>> BOND = 1568.5670 ANGLE = 2338.4918 DIHED = 304.4352
>> 1-4 NB = 132.3881 1-4 EEL = 594.4315 VDWAALS = 1680.1627
>> EELEC = -10311.6926 EHBOND = 0.0000 RESTRAINT = 2017.2031
>> EAMBER (non-restraint) = -3693.2163
>> Ewald error estimate: 0.3314E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1282; vmax = 20.5087798
>> vlimit exceeded for step 1284; vmax = 21.5482496
>>
>> NSTEP = 1290 TIME(PS) = 1.290 TEMP(K) = 1254.27 PRESS = 0.0
>> Etot = 4383.9756 EKtot = 5765.0767 EPtot = -1381.1011
>> BOND = 1594.6774 ANGLE = 2410.7835 DIHED = 267.3305
>> 1-4 NB = 192.5894 1-4 EEL = 616.3622 VDWAALS = 1651.8389
>> EELEC = -10291.0314 EHBOND = 0.0000 RESTRAINT = 2176.3486
>> EAMBER (non-restraint) = -3557.4496
>> Ewald error estimate: 0.3906E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1292; vmax = 20.1738908
>> vlimit exceeded for step 1295; vmax = 21.2515951
>> vlimit exceeded for step 1296; vmax = 23.4342098
>>
>> NSTEP = 1300 TIME(PS) = 1.300 TEMP(K) = 1396.08 PRESS = 0.0
>> Etot = 4485.6312 EKtot = 6416.9150 EPtot = -1931.2838
>> BOND = 1452.7491 ANGLE = 1997.2857 DIHED = 301.4163
>> 1-4 NB = 261.3630 1-4 EEL = 637.7023 VDWAALS = 1649.0715
>> EELEC = -10291.6019 EHBOND = 0.0000 RESTRAINT = 2060.7303
>> EAMBER (non-restraint) = -3992.0141
>> Ewald error estimate: 0.3003E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1307; vmax = 22.1597642
>> vlimit exceeded for step 1308; vmax = 23.585685
>>
>> NSTEP = 1310 TIME(PS) = 1.310 TEMP(K) = 1556.29 PRESS = 0.0
>> Etot = 4406.5135 EKtot = 7153.3112 EPtot = -2746.7977
>> BOND = 967.8583 ANGLE = 1717.7571 DIHED = 240.4945
>> 1-4 NB = 310.1436 1-4 EEL = 658.3240 VDWAALS = 1694.3441
>> EELEC = -10334.9624 EHBOND = 0.0000 RESTRAINT = 1999.2430
>> EAMBER (non-restraint) = -4746.0407
>> Ewald error estimate: 0.3150E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1318; vmax = 25.8927946
>>
>> NSTEP = 1320 TIME(PS) = 1.320 TEMP(K) = 1372.56 PRESS = 0.0
>> Etot = 4480.8034 EKtot = 6308.7816 EPtot = -1827.9782
>> BOND = 1064.3671 ANGLE = 1835.9087 DIHED = 359.3658
>> 1-4 NB = 398.2727 1-4 EEL = 655.7671 VDWAALS = 1742.1554
>> EELEC = -10305.0502 EHBOND = 0.0000 RESTRAINT = 2421.2352
>> EAMBER (non-restraint) = -4249.2134
>> Ewald error estimate: 0.4321E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1321; vmax = 20.5225535
>> vlimit exceeded for step 1322; vmax = 24.3354438
>> vlimit exceeded for step 1323; vmax = 20.1136685
>> vlimit exceeded for step 1324; vmax = 22.9141699
>>
>> NSTEP = 1330 TIME(PS) = 1.330 TEMP(K) = 1303.53 PRESS = 0.0
>> Etot = 4400.5077 EKtot = 5991.5226 EPtot = -1591.0149
>> BOND = 1011.6515 ANGLE = 2375.1466 DIHED = 293.3888
>> 1-4 NB = 222.5032 1-4 EEL = 603.8679 VDWAALS = 1796.5658
>> EELEC = -10305.0632 EHBOND = 0.0000 RESTRAINT = 2410.9245
>> EAMBER (non-restraint) = -4001.9394
>> Ewald error estimate: 0.4406E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1331; vmax = 22.5641215
>> vlimit exceeded for step 1333; vmax = 22.5284763
>>
>> NSTEP = 1340 TIME(PS) = 1.340 TEMP(K) = 1193.30 PRESS = 0.0
>> Etot = 4396.5689 EKtot = 5484.8376 EPtot = -1088.2687
>> BOND = 1560.2666 ANGLE = 2150.0437 DIHED = 281.7870
>> 1-4 NB = 239.6902 1-4 EEL = 656.0218 VDWAALS = 1742.6452
>> EELEC = -10299.6880 EHBOND = 0.0000 RESTRAINT = 2580.9648
>> EAMBER (non-restraint) = -3669.2335
>> Ewald error estimate: 0.3699E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1343; vmax = 20.0733454
>> vlimit exceeded for step 1344; vmax = 20.2715397
>> vlimit exceeded for step 1345; vmax = 22.9159818
>>
>> NSTEP = 1350 TIME(PS) = 1.350 TEMP(K) = 1150.88 PRESS = 0.0
>> Etot = 4485.1132 EKtot = 5289.8837 EPtot = -804.7704
>> BOND = 1606.1991 ANGLE = 2446.3500 DIHED = 329.1487
>> 1-4 NB = 169.2046 1-4 EEL = 635.6970 VDWAALS = 1652.0097
>> EELEC = -10306.1480 EHBOND = 0.0000 RESTRAINT = 2662.7684
>> EAMBER (non-restraint) = -3467.5388
>> Ewald error estimate: 0.1825E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1352; vmax = 20.7187172
>> vlimit exceeded for step 1357; vmax = 25.3140728
>> vlimit exceeded for step 1358; vmax = 20.5254337
>>
>> NSTEP = 1360 TIME(PS) = 1.360 TEMP(K) = 1394.11 PRESS = 0.0
>> Etot = 4463.2135 EKtot = 6407.8672 EPtot = -1944.6537
>> BOND = 1056.0569 ANGLE = 2282.7563 DIHED = 359.1342
>> 1-4 NB = 152.2638 1-4 EEL = 619.3548 VDWAALS = 1668.6838
>> EELEC = -10305.2829 EHBOND = 0.0000 RESTRAINT = 2222.3794
>> EAMBER (non-restraint) = -4167.0331
>> Ewald error estimate: 0.1919E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1364; vmax = 72.9857857
>> vlimit exceeded for step 1365; vmax = 30.3584732
>> vlimit exceeded for step 1366; vmax = 28.5620431
>> vlimit exceeded for step 1367; vmax = 29.7601976
>> vlimit exceeded for step 1368; vmax = 26.1640247
>> vlimit exceeded for step 1369; vmax = 21.2407476
>>
>> NSTEP = 1370 TIME(PS) = 1.370 TEMP(K) = 1416.16 PRESS = 0.0
>> Etot = 4520.0819 EKtot = 6509.1882 EPtot = -1989.1063
>> BOND = 1161.2051 ANGLE = 2211.7491 DIHED = 306.7601
>> 1-4 NB = 292.3976 1-4 EEL = 586.4009 VDWAALS = 1739.2796
>> EELEC = -10288.9519 EHBOND = 0.0000 RESTRAINT = 2002.0532
>> EAMBER (non-restraint) = -3991.1595
>> Ewald error estimate: 0.1744E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1370; vmax = 20.3533967
>> vlimit exceeded for step 1371; vmax = 21.1342774
>> vlimit exceeded for step 1374; vmax = 23.850536
>> vlimit exceeded for step 1375; vmax = 21.4192295
>>
>> NSTEP = 1380 TIME(PS) = 1.380 TEMP(K) = 1433.64 PRESS = 0.0
>> Etot = 4609.8225 EKtot = 6589.5645 EPtot = -1979.7420
>> BOND = 1033.9033 ANGLE = 2379.8979 DIHED = 295.1055
>> 1-4 NB = 164.4937 1-4 EEL = 619.4104 VDWAALS = 1666.9171
>> EELEC = -10307.2967 EHBOND = 0.0000 RESTRAINT = 2167.8267
>> EAMBER (non-restraint) = -4147.5687
>> Ewald error estimate: 0.2898E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1382; vmax = 20.1262537
>> vlimit exceeded for step 1385; vmax = 21.2890731
>> vlimit exceeded for step 1389; vmax = 21.0841522
>>
>> NSTEP = 1390 TIME(PS) = 1.390 TEMP(K) = 1390.96 PRESS = 0.0
>> Etot = 4558.0437 EKtot = 6393.3500 EPtot = -1835.3064
>> BOND = 1387.9796 ANGLE = 2188.8449 DIHED = 311.0547
>> 1-4 NB = 190.6199 1-4 EEL = 629.9778 VDWAALS = 1754.1086
>> EELEC = -10319.7291 EHBOND = 0.0000 RESTRAINT = 2021.8375
>> EAMBER (non-restraint) = -3857.1438
>> Ewald error estimate: 0.2483E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1395; vmax = 20.4014821
>> vlimit exceeded for step 1396; vmax = 20.5768005
>> vlimit exceeded for step 1398; vmax = 23.9473931
>> vlimit exceeded for step 1399; vmax = 20.9449866
>>
>> NSTEP = 1400 TIME(PS) = 1.400 TEMP(K) = 1406.51 PRESS = 0.0
>> Etot = 4603.1266 EKtot = 6464.8449 EPtot = -1861.7182
>> BOND = 1494.5092 ANGLE = 2221.6667 DIHED = 330.3328
>> 1-4 NB = 171.6628 1-4 EEL = 674.0613 VDWAALS = 1673.2488
>> EELEC = -10364.1863 EHBOND = 0.0000 RESTRAINT = 1936.9864
>> EAMBER (non-restraint) = -3798.7047
>> Ewald error estimate: 0.1713E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1405; vmax = 21.3403761
>> vlimit exceeded for step 1407; vmax = 28.2361524
>> vlimit exceeded for step 1408; vmax = 20.7084539
>> vlimit exceeded for step 1409; vmax = 21.5110456
>>
>> NSTEP = 1410 TIME(PS) = 1.410 TEMP(K) = 1428.41 PRESS = 0.0
>> Etot = 4920.8870 EKtot = 6565.4912 EPtot = -1644.6041
>> BOND = 1087.1476 ANGLE = 2161.8759 DIHED = 322.3676
>> 1-4 NB = 365.0167 1-4 EEL = 731.9800 VDWAALS = 1904.5673
>> EELEC = -10391.3473 EHBOND = 0.0000 RESTRAINT = 2173.7881
>> EAMBER (non-restraint) = -3818.3923
>> Ewald error estimate: 0.2138E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1410; vmax = 22.5682136
>> vlimit exceeded for step 1413; vmax = 20.2341125
>> vlimit exceeded for step 1414; vmax = 21.0700674
>> vlimit exceeded for step 1416; vmax = 28.6685631
>>
>> NSTEP = 1420 TIME(PS) = 1.420 TEMP(K) = 1341.84 PRESS = 0.0
>> Etot = 4854.4254 EKtot = 6167.5925 EPtot = -1313.1671
>> BOND = 1410.3321 ANGLE = 2406.0187 DIHED = 372.4655
>> 1-4 NB = 282.1050 1-4 EEL = 715.4113 VDWAALS = 1773.2059
>> EELEC = -10375.0277 EHBOND = 0.0000 RESTRAINT = 2102.3221
>> EAMBER (non-restraint) = -3415.4891
>> Ewald error estimate: 0.2281E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1420; vmax = 20.6955177
>> vlimit exceeded for step 1421; vmax = 24.683568
>> vlimit exceeded for step 1422; vmax = 20.3714843
>> vlimit exceeded for step 1424; vmax = 22.36909
>> vlimit exceeded for step 1426; vmax = 20.3060217
>>
>> NSTEP = 1430 TIME(PS) = 1.430 TEMP(K) = 1392.86 PRESS = 0.0
>> Etot = 4973.5076 EKtot = 6402.1170 EPtot = -1428.6094
>> BOND = 1552.9116 ANGLE = 2391.1367 DIHED = 288.5614
>> 1-4 NB = 233.2155 1-4 EEL = 659.4020 VDWAALS = 1721.6790
>> EELEC = -10341.1172 EHBOND = 0.0000 RESTRAINT = 2065.6015
>> EAMBER (non-restraint) = -3494.2109
>> Ewald error estimate: 0.1889E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1433; vmax = 24.0694026
>> vlimit exceeded for step 1434; vmax = 20.9783145
>>
>> NSTEP = 1440 TIME(PS) = 1.440 TEMP(K) = 1420.03 PRESS = 0.0
>> Etot = 4965.2618 EKtot = 6526.9968 EPtot = -1561.7350
>> BOND = 1357.6163 ANGLE = 2211.0352 DIHED = 303.7144
>> 1-4 NB = 320.6664 1-4 EEL = 619.5200 VDWAALS = 1699.0972
>> EELEC = -10332.2425 EHBOND = 0.0000 RESTRAINT = 2258.8581
>> EAMBER (non-restraint) = -3820.5931
>> Ewald error estimate: 0.1407E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1443; vmax = 33.6912116
>> vlimit exceeded for step 1445; vmax = 20.5304443
>>
>> NSTEP = 1450 TIME(PS) = 1.450 TEMP(K) = 1463.54 PRESS = 0.0
>> Etot = 5267.0149 EKtot = 6726.9739 EPtot = -1459.9590
>> BOND = 1643.0535 ANGLE = 2286.3261 DIHED = 341.0922
>> 1-4 NB = 134.3856 1-4 EEL = 594.0634 VDWAALS = 1899.2022
>> EELEC = -10331.8671 EHBOND = 0.0000 RESTRAINT = 1973.7852
>> EAMBER (non-restraint) = -3433.7441
>> Ewald error estimate: 0.7855E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1453; vmax = 42.0093415
>> vlimit exceeded for step 1454; vmax = 46.2175585
>> vlimit exceeded for step 1459; vmax = 20.520163
>>
>> NSTEP = 1460 TIME(PS) = 1.460 TEMP(K) = 1394.51 PRESS = 0.0
>> Etot = 4987.1879 EKtot = 6409.6674 EPtot = -1422.4795
>> BOND = 1412.1128 ANGLE = 2618.0881 DIHED = 326.1379
>> 1-4 NB = 159.1349 1-4 EEL = 622.5080 VDWAALS = 1667.4450
>> EELEC = -10304.8650 EHBOND = 0.0000 RESTRAINT = 2076.9588
>> EAMBER (non-restraint) = -3499.4382
>> Ewald error estimate: 0.1003E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1460; vmax = 20.9864178
>> vlimit exceeded for step 1463; vmax = 21.2654278
>> vlimit exceeded for step 1465; vmax = 64.7547859
>> vlimit exceeded for step 1466; vmax = 50.2622495
>> vlimit exceeded for step 1468; vmax = 98.4973793
>> vlimit exceeded for step 1469; vmax = 22.824538
>>
>> NSTEP = 1470 TIME(PS) = 1.470 TEMP(K) = 1518.79 PRESS = 0.0
>> Etot = 5987.6367 EKtot = 6980.9414 EPtot = -993.3046
>> BOND = 1564.5044 ANGLE = 2598.2632 DIHED = 352.5243
>> 1-4 NB = 266.9830 1-4 EEL = 619.5064 VDWAALS = 1681.9310
>> EELEC = -10323.7251 EHBOND = 0.0000 RESTRAINT = 2246.7083
>> EAMBER (non-restraint) = -3240.0130
>> Ewald error estimate: 0.1309E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1470; vmax = 114.01417
>> vlimit exceeded for step 1471; vmax = 24.3866904
>> vlimit exceeded for step 1472; vmax = 29.1241591
>> vlimit exceeded for step 1474; vmax = 20.5885792
>> vlimit exceeded for step 1475; vmax = 20.4394883
>> vlimit exceeded for step 1478; vmax = 36.4864442
>> vlimit exceeded for step 1479; vmax = 24.1292437
>>
>> NSTEP = 1480 TIME(PS) = 1.480 TEMP(K) = 1658.02 PRESS = 0.0
>> Etot = 7049.0985 EKtot = 7620.8887 EPtot = -571.7902
>> BOND = 1876.6368 ANGLE = 2507.7818 DIHED = 276.1518
>> 1-4 NB = 268.7929 1-4 EEL = 634.4204 VDWAALS = 1728.1092
>> EELEC = -10335.5472 EHBOND = 0.0000 RESTRAINT = 2471.8641
>> EAMBER (non-restraint) = -3043.6542
>> Ewald error estimate: 0.1660E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1480; vmax = 20.9276347
>> vlimit exceeded for step 1481; vmax = 20.7763031
>> vlimit exceeded for step 1483; vmax = 21.8889358
>> vlimit exceeded for step 1484; vmax = 25.8090289
>> vlimit exceeded for step 1485; vmax = 23.1643187
>> vlimit exceeded for step 1487; vmax = 20.5150356
>> vlimit exceeded for step 1488; vmax = 24.4026581
>> vlimit exceeded for step 1489; vmax = 37.0476827
>>
>> NSTEP = 1490 TIME(PS) = 1.490 TEMP(K) = 1539.23 PRESS = 0.0
>> Etot = 6716.8846 EKtot = 7074.8602 EPtot = -357.9756
>> BOND = 1300.4399 ANGLE = 2664.1548 DIHED = 318.9582
>> 1-4 NB = 470.7266 1-4 EEL = 689.7132 VDWAALS = 1699.0851
>> EELEC = -10368.9260 EHBOND = 0.0000 RESTRAINT = 2867.8726
>> EAMBER (non-restraint) = -3225.8482
>> Ewald error estimate: 0.3413E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1490; vmax = 21.805163
>> vlimit exceeded for step 1491; vmax = 23.2607446
>> vlimit exceeded for step 1492; vmax = 25.737116
>> vlimit exceeded for step 1493; vmax = 20.332394
>> vlimit exceeded for step 1495; vmax = 21.9929049
>> vlimit exceeded for step 1496; vmax = 23.2776335
>> vlimit exceeded for step 1497; vmax = 39.4923174
>> vlimit exceeded for step 1498; vmax = 28.4756765
>> vlimit exceeded for step 1499; vmax = 20.1484053
>>
>> NSTEP = 1500 TIME(PS) = 1.500 TEMP(K) = 1470.70 PRESS = 0.0
>> Etot = 6874.9941 EKtot = 6759.9017 EPtot = 115.0924
>> BOND = 1531.3322 ANGLE = 2696.0709 DIHED = 308.9211
>> 1-4 NB = 395.6780 1-4 EEL = 589.0890 VDWAALS = 1712.5090
>> EELEC = -10337.5203 EHBOND = 0.0000 RESTRAINT = 3219.0126
>> EAMBER (non-restraint) = -3103.9201
>> Ewald error estimate: 0.4131E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1501; vmax = 20.7438799
>> vlimit exceeded for step 1502; vmax = 20.1780968
>> vlimit exceeded for step 1509; vmax = 20.9300178
>>
>> NSTEP = 1510 TIME(PS) = 1.510 TEMP(K) = 1708.74 PRESS = 0.0
>> Etot = 6887.0792 EKtot = 7854.0071 EPtot = -966.9279
>> BOND = 997.0801 ANGLE = 2669.5251 DIHED = 345.8783
>> 1-4 NB = 215.6754 1-4 EEL = 601.1569 VDWAALS = 1705.0965
>> EELEC = -10342.4174 EHBOND = 0.0000 RESTRAINT = 2841.0772
>> EAMBER (non-restraint) = -3808.0051
>> Ewald error estimate: 0.3297E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1514; vmax = 21.8218875
>> vlimit exceeded for step 1515; vmax = 22.1445029
>>
>> NSTEP = 1520 TIME(PS) = 1.520 TEMP(K) = 1396.01 PRESS = 0.0
>> Etot = 6837.6038 EKtot = 6416.6030 EPtot = 421.0008
>> BOND = 1783.0705 ANGLE = 3076.7188 DIHED = 319.2837
>> 1-4 NB = 409.1000 1-4 EEL = 626.4721 VDWAALS = 1834.1934
>> EELEC = -10355.2265 EHBOND = 0.0000 RESTRAINT = 2727.3887
>> EAMBER (non-restraint) = -2306.3879
>> Ewald error estimate: 0.2563E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1520; vmax = 21.2097047
>> vlimit exceeded for step 1523; vmax = 21.3738556
>> vlimit exceeded for step 1528; vmax = 22.428051
>> vlimit exceeded for step 1529; vmax = 21.1535342
>>
>> NSTEP = 1530 TIME(PS) = 1.530 TEMP(K) = 1522.13 PRESS = 0.0
>> Etot = 6687.6468 EKtot = 6996.2787 EPtot = -308.6319
>> BOND = 1942.3049 ANGLE = 2477.4259 DIHED = 344.3331
>> 1-4 NB = 189.5522 1-4 EEL = 679.5767 VDWAALS = 1741.2642
>> EELEC = -10340.2670 EHBOND = 0.0000 RESTRAINT = 2657.1781
>> EAMBER (non-restraint) = -2965.8100
>> Ewald error estimate: 0.2085E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1531; vmax = 20.9308865
>> vlimit exceeded for step 1532; vmax = 21.3746196
>> vlimit exceeded for step 1533; vmax = 33.0406959
>> vlimit exceeded for step 1535; vmax = 20.8868297
>> vlimit exceeded for step 1538; vmax = 45.4846678
>> vlimit exceeded for step 1539; vmax = 115.240976
>>
>> NSTEP = 1540 TIME(PS) = 1.540 TEMP(K) = 1759.07 PRESS = 0.0
>> Etot = 7461.5205 EKtot = 8085.3412 EPtot = -623.8206
>> BOND = 1665.5525 ANGLE = 2289.3010 DIHED = 291.7820
>> 1-4 NB = 964.6102 1-4 EEL = 672.8702 VDWAALS = 1715.0788
>> EELEC = -10369.1480 EHBOND = 0.0000 RESTRAINT = 2146.1325
>> EAMBER (non-restraint) = -2769.9531
>> Ewald error estimate: 0.1901E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1540; vmax = 25.7220417
>> vlimit exceeded for step 1541; vmax = 25.9099908
>>
>> NSTEP = 1550 TIME(PS) = 1.550 TEMP(K) = 1751.33 PRESS = 0.0
>> Etot = 7156.0016 EKtot = 8049.7795 EPtot = -893.7779
>> BOND = 1760.6016 ANGLE = 2528.4664 DIHED = 359.3844
>> 1-4 NB = 197.8478 1-4 EEL = 716.4778 VDWAALS = 1664.1081
>> EELEC = -10353.0874 EHBOND = 0.0000 RESTRAINT = 2232.4233
>> EAMBER (non-restraint) = -3126.2012
>> Ewald error estimate: 0.1729E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1552; vmax = 21.2262054
>> vlimit exceeded for step 1554; vmax = 20.281711
>> vlimit exceeded for step 1555; vmax = 21.132873
>> vlimit exceeded for step 1556; vmax = 24.0243744
>> vlimit exceeded for step 1558; vmax = 22.7282486
>> vlimit exceeded for step 1559; vmax = 21.1682695
>>
>> NSTEP = 1560 TIME(PS) = 1.560 TEMP(K) = 1742.01 PRESS = 0.0
>> Etot = 7106.2474 EKtot = 8006.9202 EPtot = -900.6728
>> BOND = 1697.7621 ANGLE = 2538.9912 DIHED = 306.4098
>> 1-4 NB = 345.7408 1-4 EEL = 681.4354 VDWAALS = 1701.7100
>> EELEC = -10323.7795 EHBOND = 0.0000 RESTRAINT = 2151.0574
>> EAMBER (non-restraint) = -3051.7302
>> Ewald error estimate: 0.8328E-04
>> ------------------------------------------------------------------------------
>>
>>
>> NSTEP = 1570 TIME(PS) = 1.570 TEMP(K) = 1410.11 PRESS = 0.0
>> Etot = 7093.3670 EKtot = 6481.3715 EPtot = 611.9955
>> BOND = 2503.2812 ANGLE = 2560.8297 DIHED = 315.8479
>> 1-4 NB = 264.5154 1-4 EEL = 611.4163 VDWAALS = 1778.2453
>> EELEC = -10273.3890 EHBOND = 0.0000 RESTRAINT = 2851.2487
>> EAMBER (non-restraint) = -2239.2532
>> Ewald error estimate: 0.2031E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1573; vmax = 21.3781232
>> vlimit exceeded for step 1575; vmax = 47.2832624
>> vlimit exceeded for step 1576; vmax = 29.9548344
>> vlimit exceeded for step 1579; vmax = 20.0098401
>>
>> NSTEP = 1580 TIME(PS) = 1.580 TEMP(K) = 1646.00 PRESS = 0.0
>> Etot = 7185.8181 EKtot = 7565.6329 EPtot = -379.8147
>> BOND = 1800.1317 ANGLE = 2511.8926 DIHED = 297.6321
>> 1-4 NB = 177.7898 1-4 EEL = 567.3743 VDWAALS = 1733.4161
>> EELEC = -10261.6145 EHBOND = 0.0000 RESTRAINT = 2793.5633
>> EAMBER (non-restraint) = -3173.3780
>> Ewald error estimate: 0.7021E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1580; vmax = 20.7655076
>> vlimit exceeded for step 1585; vmax = 29.6388624
>> vlimit exceeded for step 1587; vmax = 32.3377397
>> vlimit exceeded for step 1588; vmax = 27.433302
>> vlimit exceeded for step 1589; vmax = 30.8666675
>>
>> NSTEP = 1590 TIME(PS) = 1.590 TEMP(K) = 1689.39 PRESS = 0.0
>> Etot = 7631.5132 EKtot = 7765.0560 EPtot = -133.5428
>> BOND = 1866.9458 ANGLE = 2468.4656 DIHED = 357.3611
>> 1-4 NB = 624.5869 1-4 EEL = 609.3050 VDWAALS = 1676.6080
>> EELEC = -10272.8586 EHBOND = 0.0000 RESTRAINT = 2536.0434
>> EAMBER (non-restraint) = -2669.5861
>> Ewald error estimate: 0.4497E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1590; vmax = 21.2280541
>> vlimit exceeded for step 1591; vmax = 25.2491208
>> vlimit exceeded for step 1592; vmax = 21.7313389
>> vlimit exceeded for step 1593; vmax = 23.3774983
>> vlimit exceeded for step 1594; vmax = 21.3585815
>>
>> NSTEP = 1600 TIME(PS) = 1.600 TEMP(K) = 1522.10 PRESS = 0.0
>> Etot = 7739.7493 EKtot = 6996.1355 EPtot = 743.6138
>> BOND = 2150.1848 ANGLE = 3272.6079 DIHED = 321.1157
>> 1-4 NB = 172.8254 1-4 EEL = 618.9472 VDWAALS = 1742.6491
>> EELEC = -10296.9448 EHBOND = 0.0000 RESTRAINT = 2762.2285
>> EAMBER (non-restraint) = -2018.6147
>> Ewald error estimate: 0.1853E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1602; vmax = 20.2213831
>> vlimit exceeded for step 1603; vmax = 23.9759968
>> vlimit exceeded for step 1604; vmax = 21.4872057
>> vlimit exceeded for step 1605; vmax = 20.0170331
>> vlimit exceeded for step 1606; vmax = 20.539963
>> vlimit exceeded for step 1607; vmax = 22.8943386
>> vlimit exceeded for step 1608; vmax = 22.6637446
>> vlimit exceeded for step 1609; vmax = 25.6508356
>>
>> NSTEP = 1610 TIME(PS) = 1.610 TEMP(K) = 1853.45 PRESS = 0.0
>> Etot = 7580.9197 EKtot = 8519.1433 EPtot = -938.2236
>> BOND = 1225.1993 ANGLE = 2562.1923 DIHED = 251.8310
>> 1-4 NB = 361.2430 1-4 EEL = 659.2090 VDWAALS = 1745.6703
>> EELEC = -10350.6113 EHBOND = 0.0000 RESTRAINT = 2607.0427
>> EAMBER (non-restraint) = -3545.2663
>> Ewald error estimate: 0.5144E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1610; vmax = 23.5210691
>> vlimit exceeded for step 1612; vmax = 21.6139778
>> vlimit exceeded for step 1613; vmax = 21.3769744
>> vlimit exceeded for step 1614; vmax = 23.3576804
>> vlimit exceeded for step 1615; vmax = 258.613135
>> vlimit exceeded for step 1616; vmax = 22.0696726
>> vlimit exceeded for step 1617; vmax = 27.1373468
>> vlimit exceeded for step 1618; vmax = 22.6088051
>> vlimit exceeded for step 1619; vmax = 43.5449038
>>
>> NSTEP = 1620 TIME(PS) = 1.620 TEMP(K) = 1543.33 PRESS = 0.0
>> Etot = 8031.2653 EKtot = 7093.7195 EPtot = 937.5458
>> BOND = 1747.8501 ANGLE = 3136.2760 DIHED = 383.7461
>> 1-4 NB = 724.2614 1-4 EEL = 604.9947 VDWAALS = 1800.2623
>> EELEC = -10317.9373 EHBOND = 0.0000 RESTRAINT = 2858.0924
>> EAMBER (non-restraint) = -1920.5466
>> Ewald error estimate: 0.1073E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1620; vmax = 22.4813967
>> vlimit exceeded for step 1621; vmax = 28.0928438
>> vlimit exceeded for step 1622; vmax = 25.0749018
>> vlimit exceeded for step 1623; vmax = 22.8181068
>> vlimit exceeded for step 1624; vmax = 27.7651262
>> vlimit exceeded for step 1625; vmax = 21.9065811
>>
>> NSTEP = 1630 TIME(PS) = 1.630 TEMP(K) = 1795.69 PRESS = 0.0
>> Etot = 7788.5861 EKtot = 8253.6575 EPtot = -465.0714
>> BOND = 1589.2850 ANGLE = 2495.2566 DIHED = 374.3270
>> 1-4 NB = 250.6986 1-4 EEL = 623.9942 VDWAALS = 1876.7004
>> EELEC = -10324.2295 EHBOND = 0.0000 RESTRAINT = 2648.8964
>> EAMBER (non-restraint) = -3113.9678
>> Ewald error estimate: 0.3972E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1630; vmax = 20.6612442
>> vlimit exceeded for step 1632; vmax = 25.1961569
>> vlimit exceeded for step 1633; vmax = 23.419796
>> vlimit exceeded for step 1635; vmax = 25.6486348
>> vlimit exceeded for step 1636; vmax = 54.0280111
>> vlimit exceeded for step 1637; vmax = 22.5544183
>> vlimit exceeded for step 1638; vmax = 27.0469275
>> vlimit exceeded for step 1639; vmax = 50.1100456
>>
>> NSTEP = 1640 TIME(PS) = 1.640 TEMP(K) = 1717.75 PRESS = 0.0
>> Etot = 7312.3706 EKtot = 7895.4187 EPtot = -583.0481
>> BOND = 1246.9471 ANGLE = 2351.5896 DIHED = 339.4245
>> 1-4 NB = 364.7904 1-4 EEL = 612.8989 VDWAALS = 2182.9847
>> EELEC = -10325.1641 EHBOND = 0.0000 RESTRAINT = 2643.4809
>> EAMBER (non-restraint) = -3226.5290
>> Ewald error estimate: 0.9376E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1640; vmax = 21.9444481
>> vlimit exceeded for step 1641; vmax = 27.1636028
>> vlimit exceeded for step 1642; vmax = 21.6361213
>> vlimit exceeded for step 1643; vmax = 31.9207061
>> vlimit exceeded for step 1644; vmax = 21.5644962
>> vlimit exceeded for step 1645; vmax = 38.6780454
>> vlimit exceeded for step 1646; vmax = 23.3009985
>> vlimit exceeded for step 1648; vmax = 21.9362025
>> vlimit exceeded for step 1649; vmax = 20.5250343
>>
>> NSTEP = 1650 TIME(PS) = 1.650 TEMP(K) = 1636.94 PRESS = 0.0
>> Etot = 7136.0150 EKtot = 7523.9698 EPtot = -387.9548
>> BOND = 1226.3564 ANGLE = 2961.8297 DIHED = 381.0323
>> 1-4 NB = 315.0303 1-4 EEL = 694.3172 VDWAALS = 1771.1754
>> EELEC = -10375.7723 EHBOND = 0.0000 RESTRAINT = 2638.0763
>> EAMBER (non-restraint) = -3026.0310
>> Ewald error estimate: 0.8317E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1650; vmax = 22.2299075
>> vlimit exceeded for step 1651; vmax = 37.4588408
>> vlimit exceeded for step 1652; vmax = 21.7236947
>> vlimit exceeded for step 1653; vmax = 24.6680901
>> vlimit exceeded for step 1657; vmax = 24.60874
>>
>> NSTEP = 1660 TIME(PS) = 1.660 TEMP(K) = 1684.68 PRESS = 0.0
>> Etot = 7764.4428 EKtot = 7743.4196 EPtot = 21.0232
>> BOND = 1713.6213 ANGLE = 3139.3421 DIHED = 341.7742
>> 1-4 NB = 196.7507 1-4 EEL = 696.3169 VDWAALS = 1724.0281
>> EELEC = -10365.4775 EHBOND = 0.0000 RESTRAINT = 2574.6674
>> EAMBER (non-restraint) = -2553.6442
>> Ewald error estimate: 0.7771E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1661; vmax = 21.1347714
>> vlimit exceeded for step 1662; vmax = 25.4298919
>> vlimit exceeded for step 1664; vmax = 132.855736
>> vlimit exceeded for step 1665; vmax = 44.795689
>> vlimit exceeded for step 1666; vmax = 29.7104785
>> vlimit exceeded for step 1668; vmax = 24.9099332
>> vlimit exceeded for step 1669; vmax = 24.2697217
>>
>> NSTEP = 1670 TIME(PS) = 1.670 TEMP(K) = 1758.94 PRESS = 0.0
>> Etot = 7791.3823 EKtot = 8084.7429 EPtot = -293.3606
>> BOND = 1743.2551 ANGLE = 2402.0850 DIHED = 361.3803
>> 1-4 NB = 188.5226 1-4 EEL = 650.1018 VDWAALS = 1815.4438
>> EELEC = -10287.7013 EHBOND = 0.0000 RESTRAINT = 2833.5522
>> EAMBER (non-restraint) = -3126.9128
>> Ewald error estimate: 0.1577E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1670; vmax = 21.1505278
>> vlimit exceeded for step 1671; vmax = 29.1401824
>> vlimit exceeded for step 1672; vmax = 21.5515043
>> vlimit exceeded for step 1673; vmax = 24.3790411
>> vlimit exceeded for step 1674; vmax = 23.1622386
>> vlimit exceeded for step 1676; vmax = 25.8095454
>> vlimit exceeded for step 1677; vmax = 22.6747448
>> vlimit exceeded for step 1679; vmax = 21.0963576
>>
>> NSTEP = 1680 TIME(PS) = 1.680 TEMP(K) = 1719.83 PRESS = 0.0
>> Etot = 7891.1246 EKtot = 7904.9637 EPtot = -13.8392
>> BOND = 1622.6385 ANGLE = 2797.3266 DIHED = 285.1123
>> 1-4 NB = 453.8203 1-4 EEL = 631.3974 VDWAALS = 1662.2251
>> EELEC = -10295.7225 EHBOND = 0.0000 RESTRAINT = 2829.3631
>> EAMBER (non-restraint) = -2843.2023
>> Ewald error estimate: 0.1436E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1680; vmax = 20.112793
>> vlimit exceeded for step 1683; vmax = 21.0087178
>> vlimit exceeded for step 1684; vmax = 22.2783076
>> vlimit exceeded for step 1685; vmax = 20.0257847
>> vlimit exceeded for step 1686; vmax = 27.5863696
>> vlimit exceeded for step 1687; vmax = 21.6667622
>> vlimit exceeded for step 1688; vmax = 22.9778842
>>
>> NSTEP = 1690 TIME(PS) = 1.690 TEMP(K) = 1690.20 PRESS = 0.0
>> Etot = 7774.4602 EKtot = 7768.8085 EPtot = 5.6516
>> BOND = 1962.6726 ANGLE = 2757.8030 DIHED = 291.3841
>> 1-4 NB = 223.7613 1-4 EEL = 647.3731 VDWAALS = 1751.6329
>> EELEC = -10283.9249 EHBOND = 0.0000 RESTRAINT = 2654.9495
>> EAMBER (non-restraint) = -2649.2979
>> Ewald error estimate: 0.1760E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1690; vmax = 23.0331074
>> vlimit exceeded for step 1691; vmax = 21.9031723
>> vlimit exceeded for step 1692; vmax = 22.1574688
>> vlimit exceeded for step 1693; vmax = 23.9513268
>> vlimit exceeded for step 1695; vmax = 24.2361161
>> vlimit exceeded for step 1696; vmax = 55.7947964
>> vlimit exceeded for step 1697; vmax = 29.1336169
>> vlimit exceeded for step 1698; vmax = 21.0182655
>> vlimit exceeded for step 1699; vmax = 20.3716342
>>
>> NSTEP = 1700 TIME(PS) = 1.700 TEMP(K) = 1829.63 PRESS = 0.0
>> Etot = 7578.2799 EKtot = 8409.6686 EPtot = -831.3887
>> BOND = 1503.9030 ANGLE = 2558.1640 DIHED = 279.3940
>> 1-4 NB = 144.2531 1-4 EEL = 620.8370 VDWAALS = 1824.6208
>> EELEC = -10275.8410 EHBOND = 0.0000 RESTRAINT = 2513.2804
>> EAMBER (non-restraint) = -3344.6692
>> Ewald error estimate: 0.1363E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1703; vmax = 27.5878312
>> vlimit exceeded for step 1705; vmax = 23.9663903
>> vlimit exceeded for step 1706; vmax = 23.3764548
>> vlimit exceeded for step 1708; vmax = 20.4285717
>> vlimit exceeded for step 1709; vmax = 21.9718183
>>
>> NSTEP = 1710 TIME(PS) = 1.710 TEMP(K) = 1749.66 PRESS = 0.0
>> Etot = 7712.8991 EKtot = 8042.0960 EPtot = -329.1970
>> BOND = 1808.6967 ANGLE = 2939.4469 DIHED = 280.9499
>> 1-4 NB = 231.5644 1-4 EEL = 627.8995 VDWAALS = 1682.1435
>> EELEC = -10287.3091 EHBOND = 0.0000 RESTRAINT = 2387.4112
>> EAMBER (non-restraint) = -2716.6081
>> Ewald error estimate: 0.2084E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1712; vmax = 22.0398481
>> vlimit exceeded for step 1716; vmax = 22.8564984
>>
>> NSTEP = 1720 TIME(PS) = 1.720 TEMP(K) = 1588.98 PRESS = 0.0
>> Etot = 7626.7257 EKtot = 7303.5489 EPtot = 323.1767
>> BOND = 2195.1417 ANGLE = 2851.8760 DIHED = 293.9167
>> 1-4 NB = 243.8852 1-4 EEL = 667.7697 VDWAALS = 1729.4095
>> EELEC = -10301.9554 EHBOND = 0.0000 RESTRAINT = 2643.1333
>> EAMBER (non-restraint) = -2319.9566
>> Ewald error estimate: 0.2329E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1720; vmax = 20.4959537
>> vlimit exceeded for step 1722; vmax = 29.2241932
>> vlimit exceeded for step 1728; vmax = 43.0010429
>> vlimit exceeded for step 1729; vmax = 22.4402187
>>
>> NSTEP = 1730 TIME(PS) = 1.730 TEMP(K) = 1923.26 PRESS = 0.0
>> Etot = 7945.6646 EKtot = 8840.0152 EPtot = -894.3507
>> BOND = 2023.1120 ANGLE = 1991.8242 DIHED = 340.0166
>> 1-4 NB = 270.1440 1-4 EEL = 626.2449 VDWAALS = 1731.3480
>> EELEC = -10303.5339 EHBOND = 0.0000 RESTRAINT = 2426.4936
>> EAMBER (non-restraint) = -3320.8443
>> Ewald error estimate: 0.7118E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1730; vmax = 21.2180447
>> vlimit exceeded for step 1731; vmax = 48.3972895
>> vlimit exceeded for step 1732; vmax = 42.1398434
>> vlimit exceeded for step 1733; vmax = 22.3286904
>> vlimit exceeded for step 1734; vmax = 21.9606496
>> vlimit exceeded for step 1739; vmax = 20.4788081
>>
>> NSTEP = 1740 TIME(PS) = 1.740 TEMP(K) = 1856.65 PRESS = 0.0
>> Etot = 7888.9272 EKtot = 8533.8411 EPtot = -644.9139
>> BOND = 2011.5848 ANGLE = 2526.4200 DIHED = 284.6485
>> 1-4 NB = 309.9857 1-4 EEL = 616.6189 VDWAALS = 1652.9849
>> EELEC = -10262.5539 EHBOND = 0.0000 RESTRAINT = 2215.3972
>> EAMBER (non-restraint) = -2860.3112
>> Ewald error estimate: 0.7517E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1740; vmax = 21.7926709
>> vlimit exceeded for step 1741; vmax = 25.9238126
>> vlimit exceeded for step 1742; vmax = 24.4776279
>> vlimit exceeded for step 1743; vmax = 23.2873127
>> vlimit exceeded for step 1745; vmax = 20.8904039
>> vlimit exceeded for step 1746; vmax = 50.5649958
>> vlimit exceeded for step 1747; vmax = 20.9827844
>> vlimit exceeded for step 1748; vmax = 24.1654659
>> vlimit exceeded for step 1749; vmax = 27.6505993
>>
>> NSTEP = 1750 TIME(PS) = 1.750 TEMP(K) = 1921.67 PRESS = 0.0
>> Etot = 7936.0906 EKtot = 8832.7329 EPtot = -896.6423
>> BOND = 1329.7698 ANGLE = 2575.9867 DIHED = 340.3476
>> 1-4 NB = 514.9453 1-4 EEL = 605.4303 VDWAALS = 1670.9039
>> EELEC = -10244.1938 EHBOND = 0.0000 RESTRAINT = 2310.1679
>> EAMBER (non-restraint) = -3206.8102
>> Ewald error estimate: 0.1138E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1751; vmax = 49.1761851
>> vlimit exceeded for step 1752; vmax = 21.2324024
>> vlimit exceeded for step 1753; vmax = 20.620758
>> vlimit exceeded for step 1756; vmax = 22.0419186
>> vlimit exceeded for step 1757; vmax = 22.7562951
>> vlimit exceeded for step 1758; vmax = 20.5928844
>> vlimit exceeded for step 1759; vmax = 23.0849033
>>
>> NSTEP = 1760 TIME(PS) = 1.760 TEMP(K) = 1947.91 PRESS = 0.0
>> Etot = 8396.8826 EKtot = 8953.3094 EPtot = -556.4268
>> BOND = 1739.8150 ANGLE = 2500.7751 DIHED = 330.4101
>> 1-4 NB = 225.2581 1-4 EEL = 580.7412 VDWAALS = 1866.9017
>> EELEC = -10273.7214 EHBOND = 0.0000 RESTRAINT = 2473.3933
>> EAMBER (non-restraint) = -3029.8201
>> Ewald error estimate: 0.2043E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1760; vmax = 22.5737064
>> vlimit exceeded for step 1761; vmax = 45.7510241
>> vlimit exceeded for step 1762; vmax = 24.2137001
>> vlimit exceeded for step 1763; vmax = 20.7230531
>> vlimit exceeded for step 1765; vmax = 39.6870043
>> vlimit exceeded for step 1766; vmax = 20.3898556
>> vlimit exceeded for step 1767; vmax = 27.6504651
>> vlimit exceeded for step 1768; vmax = 20.566396
>> vlimit exceeded for step 1769; vmax = 20.4673371
>>
>> NSTEP = 1770 TIME(PS) = 1.770 TEMP(K) = 1826.08 PRESS = 0.0
>> Etot = 8987.0760 EKtot = 8393.3685 EPtot = 593.7075
>> BOND = 2003.6602 ANGLE = 3306.3153 DIHED = 289.0566
>> 1-4 NB = 254.6639 1-4 EEL = 628.5279 VDWAALS = 1656.3814
>> EELEC = -10267.5887 EHBOND = 0.0000 RESTRAINT = 2722.6908
>> EAMBER (non-restraint) = -2128.9833
>> Ewald error estimate: 0.3216E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1770; vmax = 21.0612121
>> vlimit exceeded for step 1771; vmax = 22.7246096
>> vlimit exceeded for step 1772; vmax = 20.7740331
>> vlimit exceeded for step 1773; vmax = 2365.5111
>> vlimit exceeded for step 1774; vmax = 74.360027
>> vlimit exceeded for step 1775; vmax = 26.6683276
>> vlimit exceeded for step 1776; vmax = 28.3407656
>> vlimit exceeded for step 1777; vmax = 22.5554401
>> vlimit exceeded for step 1778; vmax = 21.8446889
>> vlimit exceeded for step 1779; vmax = 20.9545255
>>
>> NSTEP = 1780 TIME(PS) = 1.780 TEMP(K) = 2037.81 PRESS = 0.0
>> Etot = 9498.2144 EKtot = 9366.5356 EPtot = 131.6787
>> BOND = 1941.8693 ANGLE = 2781.6194 DIHED = 276.6351
>> 1-4 NB = 340.8592 1-4 EEL = 608.0945 VDWAALS = 1662.5058
>> EELEC = -10278.4271 EHBOND = 0.0000 RESTRAINT = 2798.5226
>> EAMBER (non-restraint) = -2666.8438
>> Ewald error estimate: 0.2744E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1780; vmax = 25.2045235
>> vlimit exceeded for step 1781; vmax = 112.006454
>> vlimit exceeded for step 1782; vmax = 29.0114175
>> vlimit exceeded for step 1783; vmax = 28.4390237
>> vlimit exceeded for step 1784; vmax = 25.1424059
>> vlimit exceeded for step 1786; vmax = 21.8342889
>> vlimit exceeded for step 1787; vmax = 20.088007
>> vlimit exceeded for step 1788; vmax = 21.5507866
>> vlimit exceeded for step 1789; vmax = 23.4462707
>>
>> NSTEP = 1790 TIME(PS) = 1.790 TEMP(K) = 1955.12 PRESS = 0.0
>> Etot = 9476.6166 EKtot = 8986.4623 EPtot = 490.1543
>> BOND = 1719.0848 ANGLE = 3004.4969 DIHED = 360.8594
>> 1-4 NB = 278.0532 1-4 EEL = 593.8741 VDWAALS = 1645.1980
>> EELEC = -10268.3996 EHBOND = 0.0000 RESTRAINT = 3156.9876
>> EAMBER (non-restraint) = -2666.8333
>> Ewald error estimate: 0.2930E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1790; vmax = 20.0340358
>> vlimit exceeded for step 1791; vmax = 22.4345918
>> vlimit exceeded for step 1792; vmax = 21.1229066
>> vlimit exceeded for step 1793; vmax = 23.6898819
>> vlimit exceeded for step 1794; vmax = 31.6563995
>> vlimit exceeded for step 1795; vmax = 24.8229905
>> vlimit exceeded for step 1796; vmax = 25.1506126
>> vlimit exceeded for step 1797; vmax = 24.4891156
>> vlimit exceeded for step 1798; vmax = 77.0934148
>> vlimit exceeded for step 1799; vmax = 261.896292
>>
>> NSTEP = 1800 TIME(PS) = 1.800 TEMP(K) = 2237.49 PRESS = 0.0
>> Etot = 10720.0308 EKtot = 10284.3313 EPtot = 435.6995
>> BOND = 1342.2844 ANGLE = 2686.0927 DIHED = 322.2216
>> 1-4 NB = 1377.0894 1-4 EEL = 577.4924 VDWAALS = 1679.4276
>> EELEC = -10265.4887 EHBOND = 0.0000 RESTRAINT = 2716.5801
>> EAMBER (non-restraint) = -2280.8806
>> Ewald error estimate: 0.3687E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1800; vmax = 24.3035941
>> vlimit exceeded for step 1801; vmax = 22.8673575
>> vlimit exceeded for step 1802; vmax = 22.5766817
>> vlimit exceeded for step 1803; vmax = 21.1195227
>> vlimit exceeded for step 1804; vmax = 30.6651967
>> vlimit exceeded for step 1805; vmax = 21.0512785
>> vlimit exceeded for step 1806; vmax = 22.8370591
>> vlimit exceeded for step 1807; vmax = 26.1071872
>> vlimit exceeded for step 1808; vmax = 20.5759548
>>
>> NSTEP = 1810 TIME(PS) = 1.810 TEMP(K) = 2312.40 PRESS = 0.0
>> Etot = 11913.0777 EKtot = 10628.6546 EPtot = 1284.4232
>> BOND = 3079.0512 ANGLE = 2645.7155 DIHED = 350.2153
>> 1-4 NB = 364.2937 1-4 EEL = 585.1201 VDWAALS = 1734.7505
>> EELEC = -10284.9033 EHBOND = 0.0000 RESTRAINT = 2810.1801
>> EAMBER (non-restraint) = -1525.7569
>> Ewald error estimate: 0.1583E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1812; vmax = 22.5297626
>> vlimit exceeded for step 1813; vmax = 21.6023467
>> vlimit exceeded for step 1815; vmax = 21.6808764
>> vlimit exceeded for step 1816; vmax = 27.984224
>> vlimit exceeded for step 1818; vmax = 24.1528419
>> vlimit exceeded for step 1819; vmax = 23.4085539
>>
>> NSTEP = 1820 TIME(PS) = 1.820 TEMP(K) = 2380.56 PRESS = 0.0
>> Etot = 12081.2180 EKtot = 10941.9629 EPtot = 1139.2551
>> BOND = 2981.3004 ANGLE = 2674.3749 DIHED = 316.9575
>> 1-4 NB = 233.8437 1-4 EEL = 632.0880 VDWAALS = 1886.9554
>> EELEC = -10311.0781 EHBOND = 0.0000 RESTRAINT = 2724.8133
>> EAMBER (non-restraint) = -1585.5582
>> Ewald error estimate: 0.1132E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1820; vmax = 4130.19393
>> vlimit exceeded for step 1821; vmax = 40.2975398
>> vlimit exceeded for step 1822; vmax = 404.058178
>> vlimit exceeded for step 1823; vmax = 28.1614204
>> vlimit exceeded for step 1824; vmax = 34.2242847
>> vlimit exceeded for step 1825; vmax = 27.075937
>> vlimit exceeded for step 1826; vmax = 30.2894079
>> vlimit exceeded for step 1827; vmax = 21.5197189
>> vlimit exceeded for step 1828; vmax = 22.4305214
>> vlimit exceeded for step 1829; vmax = 22.2451791
>>
>> NSTEP = 1830 TIME(PS) = 1.830 TEMP(K) = 2728.87 PRESS = 0.0
>> Etot = 15231.6321 EKtot = 12542.9305 EPtot = 2688.7016
>> BOND = 4140.2040 ANGLE = 2787.8760 DIHED = 329.4122
>> 1-4 NB = 122.0194 1-4 EEL = 620.9739 VDWAALS = 1771.3679
>> EELEC = -10319.6948 EHBOND = 0.0000 RESTRAINT = 3236.5429
>> EAMBER (non-restraint) = -547.8413
>> Ewald error estimate: 0.3495E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1830; vmax = 22.5754657
>> vlimit exceeded for step 1831; vmax = 22.9714045
>> vlimit exceeded for step 1833; vmax = 94.813977
>> vlimit exceeded for step 1834; vmax = 1459.74442
>> vlimit exceeded for step 1835; vmax = 23.3922366
>> vlimit exceeded for step 1836; vmax = 30.3932601
>> vlimit exceeded for step 1838; vmax = 48.8365793
>> vlimit exceeded for step 1839; vmax = 24.6619062
>>
>> NSTEP = 1840 TIME(PS) = 1.840 TEMP(K) = 2749.91 PRESS = 0.0
>> Etot = 15755.3683 EKtot = 12639.6020 EPtot = 3115.7663
>> BOND = 3024.6249 ANGLE = 2947.8152 DIHED = 361.8525
>> 1-4 NB = 704.4873 1-4 EEL = 557.8446 VDWAALS = 1933.8298
>> EELEC = -10296.5157 EHBOND = 0.0000 RESTRAINT = 3881.8277
>> EAMBER (non-restraint) = -766.0614
>> Ewald error estimate: 0.9624E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1840; vmax = 21.7774084
>> vlimit exceeded for step 1841; vmax = 22.3164096
>> vlimit exceeded for step 1842; vmax = 28.2767911
>> vlimit exceeded for step 1843; vmax = 22.0306491
>> vlimit exceeded for step 1844; vmax = 108.063892
>> vlimit exceeded for step 1845; vmax = 24.8486494
>> vlimit exceeded for step 1846; vmax = 29.7371583
>> vlimit exceeded for step 1847; vmax = 27.028498
>> vlimit exceeded for step 1848; vmax = 23.7016807
>> vlimit exceeded for step 1849; vmax = 72.5255811
>>
>> NSTEP = 1850 TIME(PS) = 1.850 TEMP(K) = 2799.06 PRESS = 0.0
>> Etot = 15387.1182 EKtot = 12865.5252 EPtot = 2521.5930
>> BOND = 2545.4570 ANGLE = 2764.1051 DIHED = 328.3711
>> 1-4 NB = 1142.2741 1-4 EEL = 616.2148 VDWAALS = 1846.1997
>> EELEC = -10271.1889 EHBOND = 0.0000 RESTRAINT = 3550.1601
>> EAMBER (non-restraint) = -1028.5671
>> Ewald error estimate: 0.1655E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1850; vmax = 25.1897633
>> vlimit exceeded for step 1851; vmax = 24.1104721
>> vlimit exceeded for step 1852; vmax = 24.8727712
>> vlimit exceeded for step 1853; vmax = 20.1315046
>> vlimit exceeded for step 1854; vmax = 21.8412867
>> vlimit exceeded for step 1855; vmax = 20.7857969
>> vlimit exceeded for step 1856; vmax = 21.1254785
>> vlimit exceeded for step 1857; vmax = 21.3626909
>>
>> NSTEP = 1860 TIME(PS) = 1.860 TEMP(K) = 2648.07 PRESS = 0.0
>> Etot = 14721.8121 EKtot = 12171.5407 EPtot = 2550.2714
>> BOND = 2497.2682 ANGLE = 3328.7383 DIHED = 337.9876
>> 1-4 NB = 292.6435 1-4 EEL = 695.7054 VDWAALS = 1753.6846
>> EELEC = -10317.9007 EHBOND = 0.0000 RESTRAINT = 3962.1444
>> EAMBER (non-restraint) = -1411.8729
>> Ewald error estimate: 0.5767E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1860; vmax = 41.6816093
>> vlimit exceeded for step 1861; vmax = 29.1393633
>> vlimit exceeded for step 1862; vmax = 136.162874
>> vlimit exceeded for step 1863; vmax = 27.0898717
>> vlimit exceeded for step 1864; vmax = 25.2650904
>> vlimit exceeded for step 1865; vmax = 22.1027045
>> vlimit exceeded for step 1866; vmax = 25.2445376
>> vlimit exceeded for step 1867; vmax = 29.529602
>> vlimit exceeded for step 1868; vmax = 58.1915075
>> vlimit exceeded for step 1869; vmax = 95.7306974
>>
>> NSTEP = 1870 TIME(PS) = 1.870 TEMP(K) = 2676.28 PRESS = 0.0
>> Etot = 16223.3486 EKtot = 12301.1785 EPtot = 3922.1701
>> BOND = 3481.7932 ANGLE = 2958.0989 DIHED = 304.9334
>> 1-4 NB = 973.3711 1-4 EEL = 659.7666 VDWAALS = 1857.3679
>> EELEC = -10301.2751 EHBOND = 0.0000 RESTRAINT = 3988.1141
>> EAMBER (non-restraint) = -65.9440
>> Ewald error estimate: 0.1279E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1870; vmax = 80.1445616
>> vlimit exceeded for step 1871; vmax = 24.5159735
>> vlimit exceeded for step 1872; vmax = 26.4971792
>> vlimit exceeded for step 1873; vmax = 25.9473978
>> vlimit exceeded for step 1874; vmax = 21.0005934
>> vlimit exceeded for step 1875; vmax = 31.9967801
>> vlimit exceeded for step 1876; vmax = 22.0187382
>> vlimit exceeded for step 1877; vmax = 20.1192581
>> vlimit exceeded for step 1879; vmax = 56.9109035
>>
>> NSTEP = 1880 TIME(PS) = 1.880 TEMP(K) = 2551.39 PRESS = 0.0
>> Etot = 16248.2056 EKtot = 11727.1374 EPtot = 4521.0682
>> BOND = 3428.0044 ANGLE = 3444.7712 DIHED = 366.2138
>> 1-4 NB = 1098.3707 1-4 EEL = 589.2488 VDWAALS = 2162.2770
>> EELEC = -10281.9686 EHBOND = 0.0000 RESTRAINT = 3714.1510
>> EAMBER (non-restraint) = 806.9172
>> Ewald error estimate: 0.1571E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1880; vmax = 23.0030457
>> vlimit exceeded for step 1881; vmax = 22.7475513
>> vlimit exceeded for step 1882; vmax = 41.360681
>> vlimit exceeded for step 1883; vmax = 29.0659432
>> vlimit exceeded for step 1884; vmax = 25.8400568
>> vlimit exceeded for step 1885; vmax = 38.2167985
>> vlimit exceeded for step 1886; vmax = 28.95653
>> vlimit exceeded for step 1887; vmax = 29.5370711
>> vlimit exceeded for step 1888; vmax = 247.622699
>> vlimit exceeded for step 1889; vmax = 34.3206678
>>
>> NSTEP = 1890 TIME(PS) = 1.890 TEMP(K) = 2999.58 PRESS = 0.0
>> Etot = 17240.5888 EKtot = 13787.1813 EPtot = 3453.4075
>> BOND = 3762.6427 ANGLE = 3138.7945 DIHED = 335.1409
>> 1-4 NB = 299.5100 1-4 EEL = 569.4251 VDWAALS = 1813.3300
>> EELEC = -10187.5375 EHBOND = 0.0000 RESTRAINT = 3722.1018
>> EAMBER (non-restraint) = -268.6943
>> Ewald error estimate: 0.1586E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1890; vmax = 40.0032404
>> vlimit exceeded for step 1891; vmax = 56.0929618
>> vlimit exceeded for step 1892; vmax = 50.9299344
>> vlimit exceeded for step 1893; vmax = 23.9633838
>> vlimit exceeded for step 1894; vmax = 22.2660217
>> vlimit exceeded for step 1895; vmax = 32.1060087
>> vlimit exceeded for step 1896; vmax = 22.78804
>> vlimit exceeded for step 1897; vmax = 47.5249208
>> vlimit exceeded for step 1898; vmax = 24.7207568
>> vlimit exceeded for step 1899; vmax = 24.8062591
>>
>> NSTEP = 1900 TIME(PS) = 1.900 TEMP(K) = 2673.33 PRESS = 0.0
>> Etot = 15989.6125 EKtot = 12287.6322 EPtot = 3701.9803
>> BOND = 3607.8137 ANGLE = 3396.8430 DIHED = 341.0617
>> 1-4 NB = 154.8249 1-4 EEL = 567.5637 VDWAALS = 1824.9116
>> EELEC = -10206.3559 EHBOND = 0.0000 RESTRAINT = 4015.3175
>> EAMBER (non-restraint) = -313.3373
>> Ewald error estimate: 0.4609E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1900; vmax = 27.5686033
>> vlimit exceeded for step 1901; vmax = 412.617929
>> vlimit exceeded for step 1902; vmax = 25.7000951
>> vlimit exceeded for step 1903; vmax = 20.943243
>> vlimit exceeded for step 1904; vmax = 23.5396694
>> vlimit exceeded for step 1905; vmax = 25.5701271
>> vlimit exceeded for step 1906; vmax = 20.3341316
>> vlimit exceeded for step 1907; vmax = 23.4457518
>> vlimit exceeded for step 1908; vmax = 24.4963062
>> vlimit exceeded for step 1909; vmax = 21.732091
>>
>> NSTEP = 1910 TIME(PS) = 1.910 TEMP(K) = 2932.97 PRESS = 0.0
>> Etot = 15715.7054 EKtot = 13481.0233 EPtot = 2234.6821
>> BOND = 2702.2057 ANGLE = 2933.1046 DIHED = 313.8948
>> 1-4 NB = 151.6062 1-4 EEL = 649.7079 VDWAALS = 1850.5106
>> EELEC = -10233.8702 EHBOND = 0.0000 RESTRAINT = 3867.5224
>> EAMBER (non-restraint) = -1632.8403
>> Ewald error estimate: 0.3102E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1910; vmax = 24.9156179
>> vlimit exceeded for step 1911; vmax = 21.049953
>> vlimit exceeded for step 1912; vmax = 23.4117069
>> vlimit exceeded for step 1913; vmax = 24.0665581
>> vlimit exceeded for step 1914; vmax = 357.911678
>> vlimit exceeded for step 1915; vmax = 164.954702
>> vlimit exceeded for step 1916; vmax = 22.9180353
>> vlimit exceeded for step 1917; vmax = 30.926095
>> vlimit exceeded for step 1918; vmax = 24.0533586
>>
>> NSTEP = 1920 TIME(PS) = 1.920 TEMP(K) = 2782.16 PRESS = 0.0
>> Etot = 15563.9817 EKtot = 12787.8297 EPtot = 2776.1520
>> BOND = 3175.7823 ANGLE = 3088.5170 DIHED = 303.9579
>> 1-4 NB = 579.0130 1-4 EEL = 666.0336 VDWAALS = 1937.3246
>> EELEC = -10279.8703 EHBOND = 0.0000 RESTRAINT = 3305.3939
>> EAMBER (non-restraint) = -529.2419
>> Ewald error estimate: 0.1857E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1920; vmax = 25.7830614
>> vlimit exceeded for step 1921; vmax = 23.3268938
>> vlimit exceeded for step 1922; vmax = 24.4668273
>> vlimit exceeded for step 1923; vmax = 22.2619594
>> vlimit exceeded for step 1924; vmax = 61.9120524
>> vlimit exceeded for step 1925; vmax = 22.7586411
>> vlimit exceeded for step 1926; vmax = 22.3657467
>> vlimit exceeded for step 1927; vmax = 27.7021128
>> vlimit exceeded for step 1928; vmax = 25.3370962
>> vlimit exceeded for step 1929; vmax = 20.5287444
>>
>> NSTEP = 1930 TIME(PS) = 1.930 TEMP(K) = 2854.70 PRESS = 0.0
>> Etot = 15460.8190 EKtot = 13121.2716 EPtot = 2339.5474
>> BOND = 3368.9789 ANGLE = 2603.8430 DIHED = 370.8225
>> 1-4 NB = 261.4172 1-4 EEL = 559.2541 VDWAALS = 2039.9244
>> EELEC = -10197.4761 EHBOND = 0.0000 RESTRAINT = 3332.7834
>> EAMBER (non-restraint) = -993.2360
>> Ewald error estimate: 0.1301E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1930; vmax = 21.4153896
>> vlimit exceeded for step 1931; vmax = 26.0891836
>> vlimit exceeded for step 1932; vmax = 20.9956388
>> vlimit exceeded for step 1933; vmax = 21.0869775
>> vlimit exceeded for step 1934; vmax = 22.7967627
>> vlimit exceeded for step 1935; vmax = 25.0920273
>> vlimit exceeded for step 1937; vmax = 21.9913409
>>
>> NSTEP = 1940 TIME(PS) = 1.940 TEMP(K) = 2773.66 PRESS = 0.0
>> Etot = 15071.7697 EKtot = 12748.7783 EPtot = 2322.9914
>> BOND = 2531.8138 ANGLE = 3365.1868 DIHED = 348.6911
>> 1-4 NB = 450.3584 1-4 EEL = 598.6330 VDWAALS = 1719.9596
>> EELEC = -10173.9739 EHBOND = 0.0000 RESTRAINT = 3482.3225
>> EAMBER (non-restraint) = -1159.3312
>> Ewald error estimate: 0.4764E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1940; vmax = 25.3800413
>> vlimit exceeded for step 1941; vmax = 50.8252675
>> vlimit exceeded for step 1942; vmax = 23.549388
>> vlimit exceeded for step 1944; vmax = 20.7764413
>> vlimit exceeded for step 1945; vmax = 23.8577677
>> vlimit exceeded for step 1947; vmax = 68.1570855
>> vlimit exceeded for step 1948; vmax = 31.0151944
>> vlimit exceeded for step 1949; vmax = 23.4381663
>>
>> NSTEP = 1950 TIME(PS) = 1.950 TEMP(K) = 2655.38 PRESS = 0.0
>> Etot = 14739.7418 EKtot = 12205.1274 EPtot = 2534.6144
>> BOND = 2929.9675 ANGLE = 3495.5131 DIHED = 335.4669
>> 1-4 NB = 277.2754 1-4 EEL = 555.2673 VDWAALS = 1670.0609
>> EELEC = -10145.0313 EHBOND = 0.0000 RESTRAINT = 3416.0946
>> EAMBER (non-restraint) = -881.4802
>> Ewald error estimate: 0.1058E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1951; vmax = 20.3342286
>> vlimit exceeded for step 1953; vmax = 87.8209539
>> vlimit exceeded for step 1954; vmax = 57.0594812
>> vlimit exceeded for step 1955; vmax = 20.9830589
>> vlimit exceeded for step 1956; vmax = 24.1969189
>> vlimit exceeded for step 1957; vmax = 20.468686
>> vlimit exceeded for step 1958; vmax = 49.2216968
>>
>> NSTEP = 1960 TIME(PS) = 1.960 TEMP(K) = 2337.21 PRESS = 0.0
>> Etot = 15202.2388 EKtot = 10742.6787 EPtot = 4459.5601
>> BOND = 4044.4192 ANGLE = 3595.9222 DIHED = 342.6757
>> 1-4 NB = 329.5029 1-4 EEL = 606.6765 VDWAALS = 1868.7650
>> EELEC = -10134.6596 EHBOND = 0.0000 RESTRAINT = 3806.2582
>> EAMBER (non-restraint) = 653.3019
>> Ewald error estimate: 0.5356E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1960; vmax = 21.4660425
>> vlimit exceeded for step 1961; vmax = 21.4073483
>> vlimit exceeded for step 1962; vmax = 22.5595386
>> vlimit exceeded for step 1963; vmax = 25.564048
>> vlimit exceeded for step 1964; vmax = 20.2089692
>> vlimit exceeded for step 1965; vmax = 21.8621624
>> vlimit exceeded for step 1966; vmax = 20.2826345
>> vlimit exceeded for step 1967; vmax = 21.207813
>> vlimit exceeded for step 1968; vmax = 21.1495955
>> vlimit exceeded for step 1969; vmax = 20.6355506
>>
>> NSTEP = 1970 TIME(PS) = 1.970 TEMP(K) = 2612.74 PRESS = 0.0
>> Etot = 14665.2751 EKtot = 12009.1115 EPtot = 2656.1637
>> BOND = 2596.2594 ANGLE = 3321.9715 DIHED = 339.9737
>> 1-4 NB = 251.8439 1-4 EEL = 629.2657 VDWAALS = 1706.0772
>> EELEC = -10147.1771 EHBOND = 0.0000 RESTRAINT = 3957.9494
>> EAMBER (non-restraint) = -1301.7857
>> Ewald error estimate: 0.2866E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1970; vmax = 21.743291
>> vlimit exceeded for step 1972; vmax = 20.8429462
>> vlimit exceeded for step 1973; vmax = 25.432669
>> vlimit exceeded for step 1974; vmax = 25.0108089
>> vlimit exceeded for step 1975; vmax = 20.0997026
>> vlimit exceeded for step 1976; vmax = 22.558684
>> vlimit exceeded for step 1977; vmax = 32.1677867
>> vlimit exceeded for step 1978; vmax = 30.8896848
>> vlimit exceeded for step 1979; vmax = 57.1682235
>>
>> NSTEP = 1980 TIME(PS) = 1.980 TEMP(K) = 2662.62 PRESS = 0.0
>> Etot = 15442.6622 EKtot = 12238.3767 EPtot = 3204.2856
>> BOND = 2401.8029 ANGLE = 3739.9358 DIHED = 373.8135
>> 1-4 NB = 743.0263 1-4 EEL = 645.1016 VDWAALS = 1734.2111
>> EELEC = -10107.5930 EHBOND = 0.0000 RESTRAINT = 3673.9873
>> EAMBER (non-restraint) = -469.7018
>> Ewald error estimate: 0.4059E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1980; vmax = 33.5247686
>> vlimit exceeded for step 1981; vmax = 23.7357728
>> vlimit exceeded for step 1983; vmax = 114.881548
>> vlimit exceeded for step 1984; vmax = 24.2010639
>> vlimit exceeded for step 1985; vmax = 20.2161251
>> vlimit exceeded for step 1986; vmax = 22.4136117
>> vlimit exceeded for step 1987; vmax = 26.1044274
>> vlimit exceeded for step 1988; vmax = 24.5904904
>>
>> NSTEP = 1990 TIME(PS) = 1.990 TEMP(K) = 2615.54 PRESS = 0.0
>> Etot = 15466.6427 EKtot = 12021.9822 EPtot = 3444.6605
>> BOND = 3275.1005 ANGLE = 3065.3321 DIHED = 336.5603
>> 1-4 NB = 602.7332 1-4 EEL = 656.1392 VDWAALS = 2004.0439
>> EELEC = -10110.6941 EHBOND = 0.0000 RESTRAINT = 3615.4454
>> EAMBER (non-restraint) = -170.7849
>> Ewald error estimate: 0.4328E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 1990; vmax = 20.7683508
>> vlimit exceeded for step 1991; vmax = 29.81777
>> vlimit exceeded for step 1993; vmax = 20.8497427
>> vlimit exceeded for step 1994; vmax = 21.8677858
>> vlimit exceeded for step 1995; vmax = 22.3269733
>> vlimit exceeded for step 1996; vmax = 27.3052228
>> vlimit exceeded for step 1997; vmax = 21.7363111
>> vlimit exceeded for step 1999; vmax = 21.302743
>>check COM velocity, temp: 0.073443 8.12(Removed)
>>
>> NSTEP = 2000 TIME(PS) = 2.000 TEMP(K) = 2931.85 PRESS = 0.0
>> Etot = 15080.7955 EKtot = 13475.8785 EPtot = 1604.9171
>> BOND = 2363.4042 ANGLE = 2706.5271 DIHED = 348.1481
>> 1-4 NB = 239.9466 1-4 EEL = 586.9270 VDWAALS = 1655.3499
>> EELEC = -10023.8533 EHBOND = 0.0000 RESTRAINT = 3728.4675
>> EAMBER (non-restraint) = -2123.5505
>> Ewald error estimate: 0.2712E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2002; vmax = 28.2960506
>> vlimit exceeded for step 2003; vmax = 1497.98668
>> vlimit exceeded for step 2004; vmax = 41.3906888
>> vlimit exceeded for step 2005; vmax = 69.2610031
>> vlimit exceeded for step 2006; vmax = 30.7610219
>> vlimit exceeded for step 2007; vmax = 45.9790165
>> vlimit exceeded for step 2008; vmax = 28.9996091
>> vlimit exceeded for step 2009; vmax = 57.9586929
>>
>> NSTEP = 2010 TIME(PS) = 2.010 TEMP(K) = 2714.77 PRESS = 0.0
>> Etot = 15386.3999 EKtot = 12478.1175 EPtot = 2908.2824
>> BOND = 2520.8879 ANGLE = 3348.1967 DIHED = 365.2504
>> 1-4 NB = 558.5750 1-4 EEL = 539.6142 VDWAALS = 1895.3112
>> EELEC = -10013.2802 EHBOND = 0.0000 RESTRAINT = 3693.7272
>> EAMBER (non-restraint) = -785.4448
>> Ewald error estimate: 0.1603E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2010; vmax = 24.7672086
>> vlimit exceeded for step 2011; vmax = 167.607986
>> vlimit exceeded for step 2012; vmax = 29.3950755
>> vlimit exceeded for step 2013; vmax = 25.5643197
>> vlimit exceeded for step 2014; vmax = 63.9537225
>> vlimit exceeded for step 2015; vmax = 20.3972007
>> vlimit exceeded for step 2016; vmax = 28.0466094
>> vlimit exceeded for step 2017; vmax = 21.6638542
>> vlimit exceeded for step 2018; vmax = 20.1657082
>> vlimit exceeded for step 2019; vmax = 23.7541474
>>
>> NSTEP = 2020 TIME(PS) = 2.020 TEMP(K) = 2876.15 PRESS = 0.0
>> Etot = 15862.9291 EKtot = 13219.8394 EPtot = 2643.0898
>> BOND = 2691.5821 ANGLE = 3269.0363 DIHED = 363.5545
>> 1-4 NB = 481.6684 1-4 EEL = 556.1529 VDWAALS = 1719.2744
>> EELEC = -10018.1606 EHBOND = 0.0000 RESTRAINT = 3579.9818
>> EAMBER (non-restraint) = -936.8920
>> Ewald error estimate: 0.3982E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2020; vmax = 264.596767
>> vlimit exceeded for step 2021; vmax = 21.5838888
>> vlimit exceeded for step 2022; vmax = 44.4580404
>> vlimit exceeded for step 2023; vmax = 181.313969
>> vlimit exceeded for step 2024; vmax = 24.2941481
>> vlimit exceeded for step 2025; vmax = 34.3405063
>> vlimit exceeded for step 2026; vmax = 28.7308332
>> vlimit exceeded for step 2027; vmax = 60.4858814
>> vlimit exceeded for step 2028; vmax = 22.7131363
>> vlimit exceeded for step 2029; vmax = 20.9989247
>>
>> NSTEP = 2030 TIME(PS) = 2.030 TEMP(K) = 3342.58 PRESS = 0.0
>> Etot = 18764.3023 EKtot = 15363.7402 EPtot = 3400.5621
>> BOND = 3939.5235 ANGLE = 3456.4117 DIHED = 364.6319
>> 1-4 NB = 303.7314 1-4 EEL = 613.1424 VDWAALS = 1669.0049
>> EELEC = -10019.0187 EHBOND = 0.0000 RESTRAINT = 3073.1349
>> EAMBER (non-restraint) = 327.4271
>> Ewald error estimate: 0.3835E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2030; vmax = 25.4183618
>> vlimit exceeded for step 2031; vmax = 195.304488
>> vlimit exceeded for step 2032; vmax = 44.7134232
>> vlimit exceeded for step 2033; vmax = 29.0715762
>> vlimit exceeded for step 2034; vmax = 25.6148028
>> vlimit exceeded for step 2035; vmax = 97.7832178
>> vlimit exceeded for step 2036; vmax = 31.382382
>> vlimit exceeded for step 2037; vmax = 22.5478246
>> vlimit exceeded for step 2038; vmax = 26.5307586
>> vlimit exceeded for step 2039; vmax = 51.3643658
>>
>> NSTEP = 2040 TIME(PS) = 2.040 TEMP(K) = 3191.05 PRESS = 0.0
>> Etot = 18516.4211 EKtot = 14667.2674 EPtot = 3849.1537
>> BOND = 3861.9593 ANGLE = 3109.4396 DIHED = 312.0393
>> 1-4 NB = 683.6705 1-4 EEL = 586.7250 VDWAALS = 1665.1937
>> EELEC = -10009.9948 EHBOND = 0.0000 RESTRAINT = 3640.1211
>> EAMBER (non-restraint) = 209.0326
>> Ewald error estimate: 0.8417E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2040; vmax = 123.377137
>> vlimit exceeded for step 2041; vmax = 31.5084241
>> vlimit exceeded for step 2042; vmax = 24.226633
>> vlimit exceeded for step 2043; vmax = 21.7583454
>> vlimit exceeded for step 2044; vmax = 28.556143
>> vlimit exceeded for step 2045; vmax = 22.6188903
>> vlimit exceeded for step 2046; vmax = 24.5895186
>> vlimit exceeded for step 2047; vmax = 23.036391
>> vlimit exceeded for step 2048; vmax = 28.0656892
>> vlimit exceeded for step 2049; vmax = 25.487053
>>
>> NSTEP = 2050 TIME(PS) = 2.050 TEMP(K) = 3059.12 PRESS = 0.0
>> Etot = 18666.5492 EKtot = 14060.8618 EPtot = 4605.6874
>> BOND = 3244.2872 ANGLE = 4001.9743 DIHED = 321.6592
>> 1-4 NB = 632.3553 1-4 EEL = 581.2503 VDWAALS = 1681.5366
>> EELEC = -9985.8398 EHBOND = 0.0000 RESTRAINT = 4128.4643
>> EAMBER (non-restraint) = 477.2232
>> Ewald error estimate: 0.1027E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2050; vmax = 28.0487727
>> vlimit exceeded for step 2051; vmax = 21.8783478
>> vlimit exceeded for step 2052; vmax = 291.827879
>> vlimit exceeded for step 2053; vmax = 27.5680482
>> vlimit exceeded for step 2054; vmax = 33.2970293
>> vlimit exceeded for step 2055; vmax = 48.621478
>> vlimit exceeded for step 2056; vmax = 102.008744
>> vlimit exceeded for step 2057; vmax = 27.3606118
>> vlimit exceeded for step 2058; vmax = 187.464561
>> vlimit exceeded for step 2059; vmax = 27.1894703
>>
>> NSTEP = 2060 TIME(PS) = 2.060 TEMP(K) = 2890.14 PRESS = 0.0
>> Etot = 19067.8993 EKtot = 13284.1538 EPtot = 5783.7455
>> BOND = 3394.0343 ANGLE = 3995.5296 DIHED = 377.2830
>> 1-4 NB = 730.8735 1-4 EEL = 587.3582 VDWAALS = 2030.5140
>> EELEC = -10038.9464 EHBOND = 0.0000 RESTRAINT = 4707.0992
>> EAMBER (non-restraint) = 1076.6463
>> Ewald error estimate: 0.1100E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2060; vmax = 617.440989
>> vlimit exceeded for step 2061; vmax = 35.8717293
>> vlimit exceeded for step 2062; vmax = 27.4666977
>> vlimit exceeded for step 2063; vmax = 98.0933532
>> vlimit exceeded for step 2064; vmax = 26.7192319
>> vlimit exceeded for step 2065; vmax = 21.3462296
>> vlimit exceeded for step 2066; vmax = 46.7765805
>> vlimit exceeded for step 2067; vmax = 23.0985852
>> vlimit exceeded for step 2068; vmax = 42.1971206
>> vlimit exceeded for step 2069; vmax = 23.8112381
>>
>> NSTEP = 2070 TIME(PS) = 2.070 TEMP(K) = 3222.97 PRESS = 0.0
>> Etot = 21227.0755 EKtot = 14813.9584 EPtot = 6413.1171
>> BOND = 4732.3037 ANGLE = 3930.9124 DIHED = 386.9562
>> 1-4 NB = 304.9434 1-4 EEL = 587.7517 VDWAALS = 1693.4728
>> EELEC = -9994.2751 EHBOND = 0.0000 RESTRAINT = 4771.0520
>> EAMBER (non-restraint) = 1642.0651
>> Ewald error estimate: 0.1156E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2070; vmax = 105.803006
>> vlimit exceeded for step 2071; vmax = 26.5658879
>> vlimit exceeded for step 2072; vmax = 27.0262994
>> vlimit exceeded for step 2074; vmax = 56.5594425
>> vlimit exceeded for step 2075; vmax = 30.959577
>> vlimit exceeded for step 2076; vmax = 23.653252
>> vlimit exceeded for step 2077; vmax = 21.5403132
>> vlimit exceeded for step 2078; vmax = 24.7799256
>> vlimit exceeded for step 2079; vmax = 22.8968379
>>
>> NSTEP = 2080 TIME(PS) = 2.080 TEMP(K) = 3061.68 PRESS = 0.0
>> Etot = 20855.1505 EKtot = 14072.6432 EPtot = 6782.5073
>> BOND = 4863.3325 ANGLE = 3961.5171 DIHED = 314.5471
>> 1-4 NB = 412.7851 1-4 EEL = 545.6653 VDWAALS = 1928.4979
>> EELEC = -9981.1017 EHBOND = 0.0000 RESTRAINT = 4737.2641
>> EAMBER (non-restraint) = 2045.2432
>> Ewald error estimate: 0.5924E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2080; vmax = 24.4279752
>> vlimit exceeded for step 2081; vmax = 21.281733
>> vlimit exceeded for step 2082; vmax = 23.3000103
>> vlimit exceeded for step 2083; vmax = 47.4579874
>> vlimit exceeded for step 2084; vmax = 21.7087641
>> vlimit exceeded for step 2085; vmax = 21.8574881
>> vlimit exceeded for step 2086; vmax = 21.3331285
>> vlimit exceeded for step 2087; vmax = 21.4416623
>> vlimit exceeded for step 2088; vmax = 65.4248073
>> vlimit exceeded for step 2089; vmax = 28.5186122
>>
>> NSTEP = 2090 TIME(PS) = 2.090 TEMP(K) = 3520.20 PRESS = 0.0
>> Etot = 20675.4650 EKtot = 16180.1550 EPtot = 4495.3100
>> BOND = 4264.4975 ANGLE = 3203.5655 DIHED = 353.9280
>> 1-4 NB = 380.3701 1-4 EEL = 552.9721 VDWAALS = 1759.4299
>> EELEC = -10000.0626 EHBOND = 0.0000 RESTRAINT = 3980.6097
>> EAMBER (non-restraint) = 514.7003
>> Ewald error estimate: 0.1040E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2090; vmax = 31.3748724
>> vlimit exceeded for step 2091; vmax = 32.1731755
>> vlimit exceeded for step 2092; vmax = 42.8364718
>> vlimit exceeded for step 2093; vmax = 29.5274335
>> vlimit exceeded for step 2094; vmax = 25.400003
>> vlimit exceeded for step 2095; vmax = 24.5108685
>> vlimit exceeded for step 2096; vmax = 25.6466439
>> vlimit exceeded for step 2097; vmax = 58.1929242
>> vlimit exceeded for step 2098; vmax = 25.0999224
>> vlimit exceeded for step 2099; vmax = 35.4103193
>>
>> NSTEP = 2100 TIME(PS) = 2.100 TEMP(K) = 3293.24 PRESS = 0.0
>> Etot = 19387.7252 EKtot = 15136.9688 EPtot = 4250.7564
>> BOND = 3551.4505 ANGLE = 3533.6238 DIHED = 356.3321
>> 1-4 NB = 652.4444 1-4 EEL = 652.4551 VDWAALS = 1631.5373
>> EELEC = -9976.5822 EHBOND = 0.0000 RESTRAINT = 3849.4953
>> EAMBER (non-restraint) = 401.2611
>> Ewald error estimate: 0.2386E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2100; vmax = 26.7071212
>> vlimit exceeded for step 2101; vmax = 23.6318981
>> vlimit exceeded for step 2102; vmax = 419.544796
>> vlimit exceeded for step 2103; vmax = 25.2904603
>> vlimit exceeded for step 2104; vmax = 27.7981733
>> vlimit exceeded for step 2105; vmax = 250.287917
>> vlimit exceeded for step 2106; vmax = 28.8003446
>> vlimit exceeded for step 2107; vmax = 33.9402631
>> vlimit exceeded for step 2108; vmax = 25.1123069
>> vlimit exceeded for step 2109; vmax = 37.2806777
>>
>> NSTEP = 2110 TIME(PS) = 2.110 TEMP(K) = 3249.05 PRESS = 0.0
>> Etot = 20018.9206 EKtot = 14933.8337 EPtot = 5085.0869
>> BOND = 4414.5974 ANGLE = 3645.6064 DIHED = 335.3009
>> 1-4 NB = 346.1103 1-4 EEL = 622.2237 VDWAALS = 1900.1731
>> EELEC = -9971.6732 EHBOND = 0.0000 RESTRAINT = 3792.7483
>> EAMBER (non-restraint) = 1292.3386
>> Ewald error estimate: 0.2112E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2110; vmax = 23.4959456
>> vlimit exceeded for step 2111; vmax = 26.0498435
>> vlimit exceeded for step 2112; vmax = 28.8247699
>> vlimit exceeded for step 2113; vmax = 22.7895407
>> vlimit exceeded for step 2114; vmax = 23.4042191
>> vlimit exceeded for step 2115; vmax = 22.0483199
>> vlimit exceeded for step 2116; vmax = 79.4313862
>> vlimit exceeded for step 2117; vmax = 22.2506971
>> vlimit exceeded for step 2118; vmax = 25.3206285
>> vlimit exceeded for step 2119; vmax = 23.7257566
>>
>> NSTEP = 2120 TIME(PS) = 2.120 TEMP(K) = 3571.40 PRESS = 0.0
>> Etot = 19700.1338 EKtot = 16415.4972 EPtot = 3284.6366
>> BOND = 3178.0793 ANGLE = 4029.6853 DIHED = 365.1984
>> 1-4 NB = 308.3447 1-4 EEL = 623.8590 VDWAALS = 1784.2363
>> EELEC = -9990.6183 EHBOND = 0.0000 RESTRAINT = 2985.8518
>> EAMBER (non-restraint) = 298.7847
>> Ewald error estimate: 0.6447E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2120; vmax = 21.2845587
>> vlimit exceeded for step 2121; vmax = 41.4929631
>> vlimit exceeded for step 2122; vmax = 25.8317717
>> vlimit exceeded for step 2123; vmax = 22.9119936
>> vlimit exceeded for step 2124; vmax = 21.7292049
>> vlimit exceeded for step 2125; vmax = 24.9173556
>> vlimit exceeded for step 2126; vmax = 21.4433996
>> vlimit exceeded for step 2128; vmax = 39.3052489
>> vlimit exceeded for step 2129; vmax = 37.3163323
>>
>> NSTEP = 2130 TIME(PS) = 2.130 TEMP(K) = 3519.44 PRESS = 0.0
>> Etot = 20854.6728 EKtot = 16176.6690 EPtot = 4678.0038
>> BOND = 3469.4958 ANGLE = 4307.8263 DIHED = 318.2775
>> 1-4 NB = 925.5796 1-4 EEL = 685.1973 VDWAALS = 1718.2388
>> EELEC = -9989.5098 EHBOND = 0.0000 RESTRAINT = 3242.8982
>> EAMBER (non-restraint) = 1435.1056
>> Ewald error estimate: 0.1847E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2130; vmax = 29.9200411
>> vlimit exceeded for step 2131; vmax = 23.0062964
>> vlimit exceeded for step 2132; vmax = 185.738303
>> vlimit exceeded for step 2133; vmax = 73.276397
>> vlimit exceeded for step 2134; vmax = 23.5727438
>> vlimit exceeded for step 2135; vmax = 120.041544
>> vlimit exceeded for step 2136; vmax = 26.119367
>> vlimit exceeded for step 2137; vmax = 86.179711
>> vlimit exceeded for step 2138; vmax = 40.9373219
>> vlimit exceeded for step 2139; vmax = 23.1821298
>>
>> NSTEP = 2140 TIME(PS) = 2.140 TEMP(K) = 3525.66 PRESS = 0.0
>> Etot = 22337.2385 EKtot = 16205.2318 EPtot = 6132.0067
>> BOND = 5004.2636 ANGLE = 3756.2196 DIHED = 360.8896
>> 1-4 NB = 517.0855 1-4 EEL = 608.2870 VDWAALS = 2251.7721
>> EELEC = -9949.9823 EHBOND = 0.0000 RESTRAINT = 3583.4716
>> EAMBER (non-restraint) = 2548.5352
>> Ewald error estimate: 0.5174E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2140; vmax = 155.147729
>> vlimit exceeded for step 2141; vmax = 24.1594077
>> vlimit exceeded for step 2142; vmax = 20.7338955
>> vlimit exceeded for step 2143; vmax = 23.7215863
>> vlimit exceeded for step 2144; vmax = 22.0293948
>> vlimit exceeded for step 2145; vmax = 185.56451
>> vlimit exceeded for step 2146; vmax = 1697.75339
>> vlimit exceeded for step 2147; vmax = 30.6525275
>> vlimit exceeded for step 2148; vmax = 34.8476687
>> vlimit exceeded for step 2149; vmax = 25.3058261
>>
>> NSTEP = 2150 TIME(PS) = 2.150 TEMP(K) = 3239.37 PRESS = 0.0
>> Etot = 22062.2940 EKtot = 14889.3589 EPtot = 7172.9352
>> BOND = 5829.3422 ANGLE = 3875.6299 DIHED = 305.7206
>> 1-4 NB = 411.1391 1-4 EEL = 555.3151 VDWAALS = 1853.4701
>> EELEC = -9864.7331 EHBOND = 0.0000 RESTRAINT = 4207.0513
>> EAMBER (non-restraint) = 2965.8838
>> Ewald error estimate: 0.4900E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2150; vmax = 21.6286629
>> vlimit exceeded for step 2151; vmax = 57.3345044
>> vlimit exceeded for step 2152; vmax = 23.0394896
>> vlimit exceeded for step 2153; vmax = 34.5934028
>> vlimit exceeded for step 2154; vmax = 38.0694695
>> vlimit exceeded for step 2155; vmax = 23.6604063
>> vlimit exceeded for step 2156; vmax = 21.7720556
>> vlimit exceeded for step 2157; vmax = 31.4786879
>> vlimit exceeded for step 2158; vmax = 24.3771662
>> vlimit exceeded for step 2159; vmax = 22.7906331
>>
>> NSTEP = 2160 TIME(PS) = 2.160 TEMP(K) = 3487.30 PRESS = 0.0
>> Etot = 20941.2942 EKtot = 16028.9419 EPtot = 4912.3523
>> BOND = 4249.2125 ANGLE = 3445.5461 DIHED = 378.4019
>> 1-4 NB = 297.1552 1-4 EEL = 635.0865 VDWAALS = 1680.7676
>> EELEC = -9858.3032 EHBOND = 0.0000 RESTRAINT = 4084.4856
>> EAMBER (non-restraint) = 827.8666
>> Ewald error estimate: 0.2136E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2160; vmax = 24.2568034
>> vlimit exceeded for step 2161; vmax = 22.1243626
>> vlimit exceeded for step 2165; vmax = 37.1198304
>> vlimit exceeded for step 2166; vmax = 106.742358
>> vlimit exceeded for step 2167; vmax = 30.1713743
>> vlimit exceeded for step 2168; vmax = 33.4353909
>> vlimit exceeded for step 2169; vmax = 23.2838402
>>
>> NSTEP = 2170 TIME(PS) = 2.170 TEMP(K) = 3281.55 PRESS = 0.0
>> Etot = 20893.0501 EKtot = 15083.2541 EPtot = 5809.7960
>> BOND = 4773.3329 ANGLE = 3441.2418 DIHED = 351.5067
>> 1-4 NB = 326.1716 1-4 EEL = 561.1824 VDWAALS = 1825.8173
>> EELEC = -9816.0721 EHBOND = 0.0000 RESTRAINT = 4346.6154
>> EAMBER (non-restraint) = 1463.1806
>> Ewald error estimate: 0.1535E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2170; vmax = 1245.62056
>> vlimit exceeded for step 2171; vmax = 27.0574479
>> vlimit exceeded for step 2172; vmax = 32.3582904
>> vlimit exceeded for step 2173; vmax = 22.2917096
>> vlimit exceeded for step 2174; vmax = 23.6266705
>> vlimit exceeded for step 2175; vmax = 22.3958846
>> vlimit exceeded for step 2176; vmax = 22.9010335
>> vlimit exceeded for step 2177; vmax = 48.7313785
>> vlimit exceeded for step 2178; vmax = 30.9671077
>> vlimit exceeded for step 2179; vmax = 24.126774
>>
>> NSTEP = 2180 TIME(PS) = 2.180 TEMP(K) = 3121.34 PRESS = 0.0
>> Etot = 20830.9167 EKtot = 14346.8364 EPtot = 6484.0803
>> BOND = 4451.9218 ANGLE = 4102.2955 DIHED = 382.9568
>> 1-4 NB = 615.7615 1-4 EEL = 527.1510 VDWAALS = 1743.5703
>> EELEC = -9767.5279 EHBOND = 0.0000 RESTRAINT = 4427.9513
>> EAMBER (non-restraint) = 2056.1290
>> Ewald error estimate: 0.1325E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2180; vmax = 46.6920548
>> vlimit exceeded for step 2181; vmax = 20.5592726
>> vlimit exceeded for step 2182; vmax = 23.357017
>> vlimit exceeded for step 2183; vmax = 23.4423314
>> vlimit exceeded for step 2184; vmax = 23.0532763
>> vlimit exceeded for step 2185; vmax = 24.2258122
>> vlimit exceeded for step 2186; vmax = 21.8292923
>> vlimit exceeded for step 2187; vmax = 174.638508
>> vlimit exceeded for step 2188; vmax = 66.9831293
>> vlimit exceeded for step 2189; vmax = 4479.01881
>>
>> NSTEP = 2190 TIME(PS) = 2.190 TEMP(K) = 3520.18 PRESS = 0.0
>> Etot = 42405.0115 EKtot = 16180.0841 EPtot = 26224.9274
>> BOND = 3763.5508 ANGLE = 3736.0346 DIHED = 392.0222
>> 1-4 NB = 21857.1866 1-4 EEL = 535.2795 VDWAALS = 1820.2289
>> EELEC = -9779.9550 EHBOND = 0.0000 RESTRAINT = 3900.5798
>> EAMBER (non-restraint) = 22324.3477
>> Ewald error estimate: 0.1696E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2190; vmax = 68.6617409
>> vlimit exceeded for step 2191; vmax = 52.7397795
>> vlimit exceeded for step 2192; vmax = 118.813482
>> vlimit exceeded for step 2193; vmax = 38.5342426
>> vlimit exceeded for step 2194; vmax = 31.6427072
>> vlimit exceeded for step 2195; vmax = 28.0002194
>> vlimit exceeded for step 2196; vmax = 27.2583026
>> vlimit exceeded for step 2197; vmax = 24.0412611
>> vlimit exceeded for step 2198; vmax = 20.1839154
>> vlimit exceeded for step 2199; vmax = 22.4430705
>>
>> NSTEP = 2200 TIME(PS) = 2.200 TEMP(K) = 3541.84 PRESS = 0.0
>> Etot = 21832.3946 EKtot = 16279.6277 EPtot = 5552.7669
>> BOND = 4966.8959 ANGLE = 3999.3761 DIHED = 374.4322
>> 1-4 NB = 272.8400 1-4 EEL = 531.8759 VDWAALS = 1592.4167
>> EELEC = -9808.4072 EHBOND = 0.0000 RESTRAINT = 3623.3373
>> EAMBER (non-restraint) = 1929.4296
>> Ewald error estimate: 0.4865E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2200; vmax = 82.5106352
>> vlimit exceeded for step 2201; vmax = 41.7758413
>> vlimit exceeded for step 2202; vmax = 20.4613479
>> vlimit exceeded for step 2203; vmax = 28.5733508
>> vlimit exceeded for step 2204; vmax = 23.6051601
>> vlimit exceeded for step 2205; vmax = 29.683621
>> vlimit exceeded for step 2206; vmax = 21.7075218
>> vlimit exceeded for step 2207; vmax = 21.2417109
>> vlimit exceeded for step 2208; vmax = 123.852743
>> vlimit exceeded for step 2209; vmax = 45.6987827
>>
>> NSTEP = 2210 TIME(PS) = 2.210 TEMP(K) = 3777.61 PRESS = 0.0
>> Etot = 20920.8672 EKtot = 17363.3072 EPtot = 3557.5600
>> BOND = 2729.6882 ANGLE = 3789.2072 DIHED = 277.4662
>> 1-4 NB = 565.1585 1-4 EEL = 623.3907 VDWAALS = 2397.9620
>> EELEC = -9862.9629 EHBOND = 0.0000 RESTRAINT = 3037.6501
>> EAMBER (non-restraint) = 519.9099
>> Ewald error estimate: 0.5415E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2210; vmax = 22.6115942
>> vlimit exceeded for step 2211; vmax = 33.2257569
>> vlimit exceeded for step 2212; vmax = 23.6352623
>> vlimit exceeded for step 2213; vmax = 22.5962999
>> vlimit exceeded for step 2214; vmax = 23.9366511
>> vlimit exceeded for step 2215; vmax = 25.7850387
>> vlimit exceeded for step 2216; vmax = 291.868952
>> vlimit exceeded for step 2217; vmax = 21.157053
>> vlimit exceeded for step 2218; vmax = 26.4837788
>> vlimit exceeded for step 2219; vmax = 21.8791891
>>
>> NSTEP = 2220 TIME(PS) = 2.220 TEMP(K) = 3922.93 PRESS = 0.0
>> Etot = 23227.7501 EKtot = 18031.2680 EPtot = 5196.4821
>> BOND = 4267.6921 ANGLE = 4242.9465 DIHED = 349.6469
>> 1-4 NB = 551.7613 1-4 EEL = 570.2577 VDWAALS = 2045.3197
>> EELEC = -9790.2706 EHBOND = 0.0000 RESTRAINT = 2959.1286
>> EAMBER (non-restraint) = 2237.3534
>> Ewald error estimate: 0.1524E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2220; vmax = 31.356215
>> vlimit exceeded for step 2221; vmax = 31.5786367
>> vlimit exceeded for step 2222; vmax = 100.325653
>> vlimit exceeded for step 2223; vmax = 22.8291708
>> vlimit exceeded for step 2224; vmax = 347.134328
>> vlimit exceeded for step 2225; vmax = 22.9290367
>> vlimit exceeded for step 2226; vmax = 41.1750859
>> vlimit exceeded for step 2227; vmax = 32.4196454
>> vlimit exceeded for step 2228; vmax = 39.368819
>> vlimit exceeded for step 2229; vmax = 20.2282436
>>
>> NSTEP = 2230 TIME(PS) = 2.230 TEMP(K) = 3709.22 PRESS = 0.0
>> Etot = 25086.0285 EKtot = 17048.9833 EPtot = 8037.0452
>> BOND = 6835.2949 ANGLE = 4170.4695 DIHED = 274.6186
>> 1-4 NB = 410.8380 1-4 EEL = 561.5583 VDWAALS = 1663.1291
>> EELEC = -9797.4664 EHBOND = 0.0000 RESTRAINT = 3918.6032
>> EAMBER (non-restraint) = 4118.4420
>> Ewald error estimate: 0.3843E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2230; vmax = 87.3543107
>> vlimit exceeded for step 2231; vmax = 33.1412911
>> vlimit exceeded for step 2232; vmax = 359.719258
>> vlimit exceeded for step 2233; vmax = 24.8913323
>> vlimit exceeded for step 2234; vmax = 271.68578
>> vlimit exceeded for step 2235; vmax = 494.404747
>> vlimit exceeded for step 2236; vmax = 24.1899646
>> vlimit exceeded for step 2237; vmax = 21.3585476
>> vlimit exceeded for step 2238; vmax = 54.7349493
>> vlimit exceeded for step 2239; vmax = 116.183475
>>
>> NSTEP = 2240 TIME(PS) = 2.240 TEMP(K) = 4286.02 PRESS = 0.0
>> Etot = 31040.2153 EKtot = 19700.1362 EPtot = 11340.0791
>> BOND = 7899.8276 ANGLE = 4441.8025 DIHED = 331.2504
>> 1-4 NB = 1469.4309 1-4 EEL = 652.1374 VDWAALS = 1599.8357
>> EELEC = -9805.0723 EHBOND = 0.0000 RESTRAINT = 4750.8669
>> EAMBER (non-restraint) = 6589.2121
>> Ewald error estimate: 0.6478E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2240; vmax = 22.2084528
>> vlimit exceeded for step 2241; vmax = 25.1231826
>> vlimit exceeded for step 2242; vmax = 45.7714709
>> vlimit exceeded for step 2243; vmax = 27.9823864
>> vlimit exceeded for step 2244; vmax = 32.3397606
>> vlimit exceeded for step 2245; vmax = 27.9128531
>> vlimit exceeded for step 2246; vmax = 22.0060257
>> vlimit exceeded for step 2247; vmax = 27.6538426
>> vlimit exceeded for step 2248; vmax = 23.8996105
>> vlimit exceeded for step 2249; vmax = 25.5783433
>>
>> NSTEP = 2250 TIME(PS) = 2.250 TEMP(K) = 4538.50 PRESS = 0.0
>> Etot = 28185.7385 EKtot = 20860.6470 EPtot = 7325.0916
>> BOND = 4246.1154 ANGLE = 4531.3467 DIHED = 350.8762
>> 1-4 NB = 901.6222 1-4 EEL = 655.3761 VDWAALS = 1801.5949
>> EELEC = -9869.4196 EHBOND = 0.0000 RESTRAINT = 4707.5797
>> EAMBER (non-restraint) = 2617.5119
>> Ewald error estimate: 0.1234E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2250; vmax = 21.8217086
>> vlimit exceeded for step 2251; vmax = 44.9069872
>> vlimit exceeded for step 2252; vmax = 23.7935259
>> vlimit exceeded for step 2253; vmax = 43.5517738
>> vlimit exceeded for step 2254; vmax = 6435.22186
>> vlimit exceeded for step 2255; vmax = 187.165619
>> vlimit exceeded for step 2256; vmax = 22.9889328
>> vlimit exceeded for step 2257; vmax = 25.1036181
>> vlimit exceeded for step 2258; vmax = 22.1231565
>> vlimit exceeded for step 2259; vmax = 20.2416313
>>
>> NSTEP = 2260 TIME(PS) = 2.260 TEMP(K) = 4834.75 PRESS = 0.0
>> Etot = 30614.1381 EKtot = 22222.3317 EPtot = 8391.8065
>> BOND = 5964.3508 ANGLE = 3783.4188 DIHED = 361.6433
>> 1-4 NB = 460.3540 1-4 EEL = 612.2223 VDWAALS = 1792.2244
>> EELEC = -9805.9959 EHBOND = 0.0000 RESTRAINT = 5223.5887
>> EAMBER (non-restraint) = 3168.2178
>> Ewald error estimate: 0.1645E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2260; vmax = 32.835736
>> vlimit exceeded for step 2261; vmax = 42.0921318
>> vlimit exceeded for step 2262; vmax = 23.7996245
>> vlimit exceeded for step 2263; vmax = 25.1707079
>> vlimit exceeded for step 2264; vmax = 22.2330001
>> vlimit exceeded for step 2265; vmax = 346.087308
>> vlimit exceeded for step 2266; vmax = 27.5460962
>> vlimit exceeded for step 2267; vmax = 102.184461
>> vlimit exceeded for step 2268; vmax = 148.809557
>> vlimit exceeded for step 2269; vmax = 305.776265
>>
>> NSTEP = 2270 TIME(PS) = 2.270 TEMP(K) = 5019.35 PRESS = 0.0
>> Etot = 32052.4834 EKtot = 23070.7966 EPtot = 8981.6868
>> BOND = 4752.4432 ANGLE = 4170.4792 DIHED = 331.7385
>> 1-4 NB = 2342.2255 1-4 EEL = 549.8555 VDWAALS = 1678.3184
>> EELEC = -9771.4743 EHBOND = 0.0000 RESTRAINT = 4928.1008
>> EAMBER (non-restraint) = 4053.5860
>> Ewald error estimate: 0.2063E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2270; vmax = 27.4995557
>> vlimit exceeded for step 2271; vmax = 33.0646437
>> vlimit exceeded for step 2272; vmax = 1103.03536
>> vlimit exceeded for step 2273; vmax = 23.5349465
>> vlimit exceeded for step 2274; vmax = 1455.22532
>> vlimit exceeded for step 2275; vmax = 64.9629449
>> vlimit exceeded for step 2276; vmax = 116.689689
>> vlimit exceeded for step 2277; vmax = 106.000542
>> vlimit exceeded for step 2278; vmax = 24.5990145
>> vlimit exceeded for step 2279; vmax = 47.0080705
>>
>> NSTEP = 2280 TIME(PS) = 2.280 TEMP(K) = 5631.46 PRESS = 0.0
>> Etot = 36474.3114 EKtot = 25884.3012 EPtot = 10590.0102
>> BOND = 7532.7990 ANGLE = 4227.3626 DIHED = 363.0016
>> 1-4 NB = 1020.4565 1-4 EEL = 497.9365 VDWAALS = 1738.5906
>> EELEC = -9707.5916 EHBOND = 0.0000 RESTRAINT = 4917.4550
>> EAMBER (non-restraint) = 5672.5552
>> Ewald error estimate: 0.1741E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2280; vmax = 26.6532098
>> vlimit exceeded for step 2281; vmax = 23.6992233
>> vlimit exceeded for step 2282; vmax = 23.727657
>> vlimit exceeded for step 2283; vmax = 48.1468206
>> vlimit exceeded for step 2284; vmax = 102.995955
>> vlimit exceeded for step 2285; vmax = 27.2929172
>> vlimit exceeded for step 2286; vmax = 25.466097
>> vlimit exceeded for step 2287; vmax = 21.8368541
>> vlimit exceeded for step 2288; vmax = 1022.40175
>> vlimit exceeded for step 2289; vmax = 101.502809
>>
>> NSTEP = 2290 TIME(PS) = 2.290 TEMP(K) = 4928.44 PRESS = 0.0
>> Etot = 36546.0019 EKtot = 22652.9589 EPtot = 13893.0430
>> BOND = 10150.7029 ANGLE = 3938.9170 DIHED = 307.2423
>> 1-4 NB = 1385.2892 1-4 EEL = 522.8011 VDWAALS = 1626.9743
>> EELEC = -9663.3498 EHBOND = 0.0000 RESTRAINT = 5624.4660
>> EAMBER (non-restraint) = 8268.5770
>> Ewald error estimate: 0.1078E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2290; vmax = 28.2371043
>> vlimit exceeded for step 2291; vmax = 27.3681356
>> vlimit exceeded for step 2292; vmax = 1038.49109
>> vlimit exceeded for step 2293; vmax = 85.5196569
>> vlimit exceeded for step 2294; vmax = 25.6406997
>> vlimit exceeded for step 2295; vmax = 36.6573724
>> vlimit exceeded for step 2296; vmax = 720.5237
>> vlimit exceeded for step 2297; vmax = 34.0060675
>> vlimit exceeded for step 2298; vmax = 58.5683853
>> vlimit exceeded for step 2299; vmax = 25.1393233
>>
>> NSTEP = 2300 TIME(PS) = 2.300 TEMP(K) = 4663.44 PRESS = 0.0
>> Etot = 34600.0921 EKtot = 21434.9106 EPtot = 13165.1815
>> BOND = 9684.0538 ANGLE = 4873.4697 DIHED = 339.1013
>> 1-4 NB = 289.2386 1-4 EEL = 476.9910 VDWAALS = 1756.7779
>> EELEC = -9659.7900 EHBOND = 0.0000 RESTRAINT = 5405.3391
>> EAMBER (non-restraint) = 7759.8424
>> Ewald error estimate: 0.7283E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2300; vmax = 23.7091133
>> vlimit exceeded for step 2301; vmax = 23.4660089
>> vlimit exceeded for step 2302; vmax = 22.1388787
>> vlimit exceeded for step 2303; vmax = 32.7764262
>> vlimit exceeded for step 2304; vmax = 26.4413986
>> vlimit exceeded for step 2305; vmax = 123.853524
>> vlimit exceeded for step 2306; vmax = 82.0416279
>> vlimit exceeded for step 2307; vmax = 128.8909
>> vlimit exceeded for step 2308; vmax = 199.783124
>> vlimit exceeded for step 2309; vmax = 120.925574
>>
>> NSTEP = 2310 TIME(PS) = 2.310 TEMP(K) = 6108.12 PRESS = 0.0
>> Etot = 36935.5930 EKtot = 28075.2079 EPtot = 8860.3851
>> BOND = 5472.0347 ANGLE = 3759.2714 DIHED = 383.9771
>> 1-4 NB = 1666.3178 1-4 EEL = 598.3500 VDWAALS = 1707.6448
>> EELEC = -9726.8598 EHBOND = 0.0000 RESTRAINT = 4999.6492
>> EAMBER (non-restraint) = 3860.7360
>> Ewald error estimate: 0.1282E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2310; vmax = 97.6951385
>> vlimit exceeded for step 2311; vmax = 62.8186284
>> vlimit exceeded for step 2312; vmax = 26.3593464
>> vlimit exceeded for step 2313; vmax = 42.0368937
>> vlimit exceeded for step 2314; vmax = 169.896245
>> vlimit exceeded for step 2315; vmax = 500.55058
>> vlimit exceeded for step 2316; vmax = 133.119129
>> vlimit exceeded for step 2317; vmax = 43.6657427
>> vlimit exceeded for step 2318; vmax = 154.417794
>> vlimit exceeded for step 2319; vmax = 32.8040522
>>
>> NSTEP = 2320 TIME(PS) = 2.320 TEMP(K) = 6210.61 PRESS = 0.0
>> Etot = 39977.5166 EKtot = 28546.2919 EPtot = 11431.2246
>> BOND = 8701.6127 ANGLE = 3838.9671 DIHED = 333.6326
>> 1-4 NB = 273.9539 1-4 EEL = 601.0954 VDWAALS = 1935.6962
>> EELEC = -9667.3938 EHBOND = 0.0000 RESTRAINT = 5413.6608
>> EAMBER (non-restraint) = 6017.5639
>> Ewald error estimate: 0.1465E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2320; vmax = 62.8972223
>> vlimit exceeded for step 2321; vmax = 23.6577259
>> vlimit exceeded for step 2322; vmax = 25.9673864
>> vlimit exceeded for step 2323; vmax = 36.6276315
>> vlimit exceeded for step 2324; vmax = 85.1128059
>> vlimit exceeded for step 2325; vmax = 133.637667
>> vlimit exceeded for step 2326; vmax = 7368.9048
>> vlimit exceeded for step 2327; vmax = 2846.58457
>> vlimit exceeded for step 2328; vmax = 26.9516073
>> vlimit exceeded for step 2329; vmax = 126.350262
>>
>> NSTEP = 2330 TIME(PS) = 2.330 TEMP(K) = 5174.30 PRESS = 0.0
>> Etot = 37589.2539 EKtot = 23783.0005 EPtot = 13806.2535
>> BOND = 8981.0884 ANGLE = 3765.3846 DIHED = 347.0421
>> 1-4 NB = 1123.0752 1-4 EEL = 582.9043 VDWAALS = 1853.5630
>> EELEC = -9651.0409 EHBOND = 0.0000 RESTRAINT = 6804.2369
>> EAMBER (non-restraint) = 7002.0166
>> Ewald error estimate: 0.1751E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2330; vmax = 27.7320274
>> vlimit exceeded for step 2331; vmax = 155.478684
>> vlimit exceeded for step 2332; vmax = 31.720734
>> vlimit exceeded for step 2333; vmax = 32.6112601
>> vlimit exceeded for step 2334; vmax = 26.1334537
>> vlimit exceeded for step 2335; vmax = 28.1321167
>> vlimit exceeded for step 2336; vmax = 71.392673
>> vlimit exceeded for step 2337; vmax = 47.3934272
>> vlimit exceeded for step 2338; vmax = 1144.50297
>> vlimit exceeded for step 2339; vmax = 126.463051
>>
>> NSTEP = 2340 TIME(PS) = 2.340 TEMP(K) = 4869.96 PRESS = 0.0
>> Etot = 35328.5653 EKtot = 22384.1755 EPtot = 12944.3898
>> BOND = 7784.9318 ANGLE = 4424.0601 DIHED = 392.7341
>> 1-4 NB = 1131.3193 1-4 EEL = 561.1256 VDWAALS = 2343.4988
>> EELEC = -9631.6067 EHBOND = 0.0000 RESTRAINT = 5938.3269
>> EAMBER (non-restraint) = 7006.0629
>> Ewald error estimate: 0.1964E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2340; vmax = 89.1344293
>> vlimit exceeded for step 2341; vmax = 27.3026379
>> vlimit exceeded for step 2342; vmax = 24.2144105
>> vlimit exceeded for step 2343; vmax = 21.1243543
>> vlimit exceeded for step 2344; vmax = 28.2894275
>> vlimit exceeded for step 2345; vmax = 31.6816738
>> vlimit exceeded for step 2346; vmax = 25.9907167
>> vlimit exceeded for step 2347; vmax = 110.356904
>> vlimit exceeded for step 2348; vmax = 584.388608
>> vlimit exceeded for step 2349; vmax = 44.545108
>>
>> NSTEP = 2350 TIME(PS) = 2.350 TEMP(K) = 5956.91 PRESS = 0.0
>> Etot = 36692.3759 EKtot = 27380.2043 EPtot = 9312.1716
>> BOND = 4739.3808 ANGLE = 4642.0149 DIHED = 381.0786
>> 1-4 NB = 1458.3286 1-4 EEL = 577.0668 VDWAALS = 2478.1401
>> EELEC = -9675.5826 EHBOND = 0.0000 RESTRAINT = 4711.7445
>> EAMBER (non-restraint) = 4600.4271
>> Ewald error estimate: 0.1903E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2350; vmax = 158.400562
>> vlimit exceeded for step 2351; vmax = 828.027327
>> vlimit exceeded for step 2352; vmax = 31.1499542
>> vlimit exceeded for step 2353; vmax = 23.8527899
>> vlimit exceeded for step 2354; vmax = 43.4745971
>> vlimit exceeded for step 2355; vmax = 35.7059856
>> vlimit exceeded for step 2356; vmax = 38.8566396
>> vlimit exceeded for step 2357; vmax = 34.3377702
>> vlimit exceeded for step 2358; vmax = 117.098493
>> vlimit exceeded for step 2359; vmax = 22.5691196
>>
>> NSTEP = 2360 TIME(PS) = 2.360 TEMP(K) = 5577.74 PRESS = 0.0
>> Etot = 35321.6553 EKtot = 25637.3767 EPtot = 9684.2787
>> BOND = 6739.3257 ANGLE = 4195.7517 DIHED = 371.8759
>> 1-4 NB = 277.5592 1-4 EEL = 559.0449 VDWAALS = 1878.8423
>> EELEC = -9652.6149 EHBOND = 0.0000 RESTRAINT = 5314.4939
>> EAMBER (non-restraint) = 4369.7848
>> Ewald error estimate: 0.1382E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2360; vmax = 29.0122001
>> vlimit exceeded for step 2361; vmax = 45.3957206
>> vlimit exceeded for step 2362; vmax = 23.9923685
>> vlimit exceeded for step 2363; vmax = 24.236455
>> vlimit exceeded for step 2364; vmax = 25.0789212
>> vlimit exceeded for step 2365; vmax = 464.841937
>> vlimit exceeded for step 2366; vmax = 40.756291
>> vlimit exceeded for step 2367; vmax = 23.2492323
>> vlimit exceeded for step 2368; vmax = 80.3420245
>> vlimit exceeded for step 2369; vmax = 26.9298377
>>
>> NSTEP = 2370 TIME(PS) = 2.370 TEMP(K) = 4626.39 PRESS = 0.0
>> Etot = 33733.5640 EKtot = 21264.6130 EPtot = 12468.9510
>> BOND = 8563.6211 ANGLE = 4026.9766 DIHED = 353.0700
>> 1-4 NB = 358.0038 1-4 EEL = 603.6401 VDWAALS = 1857.5494
>> EELEC = -9578.9479 EHBOND = 0.0000 RESTRAINT = 6285.0379
>> EAMBER (non-restraint) = 6183.9131
>> Ewald error estimate: 0.2411E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2370; vmax = 22.194774
>> vlimit exceeded for step 2371; vmax = 20.4177865
>> vlimit exceeded for step 2372; vmax = 26.7737621
>> vlimit exceeded for step 2373; vmax = 21.4207068
>> vlimit exceeded for step 2374; vmax = 22.6099178
>> vlimit exceeded for step 2375; vmax = 25.9404407
>> vlimit exceeded for step 2376; vmax = 23.2691043
>> vlimit exceeded for step 2377; vmax = 28.3545849
>> vlimit exceeded for step 2378; vmax = 27.6723305
>> vlimit exceeded for step 2379; vmax = 23.1906545
>>
>> NSTEP = 2380 TIME(PS) = 2.380 TEMP(K) = 4555.01 PRESS = 0.0
>> Etot = 32168.5893 EKtot = 20936.5457 EPtot = 11232.0436
>> BOND = 7631.5724 ANGLE = 3838.8928 DIHED = 375.6814
>> 1-4 NB = 863.4609 1-4 EEL = 589.1806 VDWAALS = 1652.2819
>> EELEC = -9582.9372 EHBOND = 0.0000 RESTRAINT = 5863.9108
>> EAMBER (non-restraint) = 5368.1328
>> Ewald error estimate: 0.2856E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2380; vmax = 22.8096476
>> vlimit exceeded for step 2381; vmax = 22.4082561
>> vlimit exceeded for step 2382; vmax = 22.8096806
>> vlimit exceeded for step 2383; vmax = 33.2636959
>> vlimit exceeded for step 2384; vmax = 133.774922
>> vlimit exceeded for step 2385; vmax = 37.5894295
>> vlimit exceeded for step 2386; vmax = 25.7510407
>> vlimit exceeded for step 2387; vmax = 24.8187586
>> vlimit exceeded for step 2388; vmax = 23.6199562
>> vlimit exceeded for step 2389; vmax = 22.8516861
>>
>> NSTEP = 2390 TIME(PS) = 2.390 TEMP(K) = 4967.25 PRESS = 0.0
>> Etot = 31201.9356 EKtot = 22831.3391 EPtot = 8370.5965
>> BOND = 4685.7548 ANGLE = 4237.6249 DIHED = 346.9991
>> 1-4 NB = 542.4454 1-4 EEL = 581.8039 VDWAALS = 2329.1505
>> EELEC = -9572.8093 EHBOND = 0.0000 RESTRAINT = 5219.6271
>> EAMBER (non-restraint) = 3150.9694
>> Ewald error estimate: 0.3764E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2390; vmax = 23.3299937
>> vlimit exceeded for step 2391; vmax = 23.1163178
>> vlimit exceeded for step 2392; vmax = 30.0593424
>> vlimit exceeded for step 2393; vmax = 22.6749968
>> vlimit exceeded for step 2394; vmax = 30.8487247
>> vlimit exceeded for step 2395; vmax = 78.3619025
>> vlimit exceeded for step 2396; vmax = 33.8554321
>> vlimit exceeded for step 2397; vmax = 24.1541419
>> vlimit exceeded for step 2398; vmax = 23.1034375
>> vlimit exceeded for step 2399; vmax = 21.9238467
>>
>> NSTEP = 2400 TIME(PS) = 2.400 TEMP(K) = 4796.69 PRESS = 0.0
>> Etot = 30320.7542 EKtot = 22047.3991 EPtot = 8273.3550
>> BOND = 5080.0920 ANGLE = 4130.0798 DIHED = 351.8458
>> 1-4 NB = 708.7038 1-4 EEL = 614.2710 VDWAALS = 2055.3823
>> EELEC = -9537.2448 EHBOND = 0.0000 RESTRAINT = 4870.2251
>> EAMBER (non-restraint) = 3403.1299
>> Ewald error estimate: 0.5342E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2400; vmax = 22.9272272
>> vlimit exceeded for step 2401; vmax = 22.5199987
>> vlimit exceeded for step 2402; vmax = 21.5896396
>> vlimit exceeded for step 2403; vmax = 33.4602259
>> vlimit exceeded for step 2404; vmax = 24.901434
>> vlimit exceeded for step 2405; vmax = 22.901102
>> vlimit exceeded for step 2406; vmax = 40.2138963
>> vlimit exceeded for step 2407; vmax = 229.622949
>> vlimit exceeded for step 2408; vmax = 25.1914346
>> vlimit exceeded for step 2409; vmax = 26.3546601
>>
>> NSTEP = 2410 TIME(PS) = 2.410 TEMP(K) = 4557.83 PRESS = 0.0
>> Etot = 30638.6947 EKtot = 20949.4829 EPtot = 9689.2118
>> BOND = 6185.8641 ANGLE = 4513.8371 DIHED = 358.0390
>> 1-4 NB = 533.5444 1-4 EEL = 526.2048 VDWAALS = 2044.2047
>> EELEC = -9449.9148 EHBOND = 0.0000 RESTRAINT = 4977.4324
>> EAMBER (non-restraint) = 4711.7794
>> Ewald error estimate: 0.3257E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2410; vmax = 65.6281453
>> vlimit exceeded for step 2411; vmax = 22.8850626
>> vlimit exceeded for step 2412; vmax = 29.0099203
>> vlimit exceeded for step 2413; vmax = 24.2914477
>> vlimit exceeded for step 2414; vmax = 24.230153
>> vlimit exceeded for step 2415; vmax = 29.4892961
>> vlimit exceeded for step 2416; vmax = 27.0992169
>> vlimit exceeded for step 2417; vmax = 24.5585459
>> vlimit exceeded for step 2418; vmax = 89.2825831
>> vlimit exceeded for step 2419; vmax = 24.5805738
>>
>> NSTEP = 2420 TIME(PS) = 2.420 TEMP(K) = 4663.22 PRESS = 0.0
>> Etot = 29879.8519 EKtot = 21433.8875 EPtot = 8445.9645
>> BOND = 5761.9322 ANGLE = 4158.1109 DIHED = 372.7012
>> 1-4 NB = 527.3224 1-4 EEL = 516.9155 VDWAALS = 1878.1850
>> EELEC = -9466.8943 EHBOND = 0.0000 RESTRAINT = 4697.6916
>> EAMBER (non-restraint) = 3748.2728
>> Ewald error estimate: 0.1810E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2420; vmax = 23.7110874
>> vlimit exceeded for step 2421; vmax = 23.2918827
>> vlimit exceeded for step 2422; vmax = 29.2104464
>> vlimit exceeded for step 2423; vmax = 64.4399233
>> vlimit exceeded for step 2424; vmax = 23.5811253
>> vlimit exceeded for step 2425; vmax = 21.0158613
>> vlimit exceeded for step 2426; vmax = 78.1306126
>> vlimit exceeded for step 2427; vmax = 23.4750713
>> vlimit exceeded for step 2428; vmax = 23.6691074
>> vlimit exceeded for step 2429; vmax = 105.55493
>>
>> NSTEP = 2430 TIME(PS) = 2.430 TEMP(K) = 4547.54 PRESS = 0.0
>> Etot = 29240.9002 EKtot = 20902.1801 EPtot = 8338.7200
>> BOND = 5808.1550 ANGLE = 3847.3151 DIHED = 341.5535
>> 1-4 NB = 748.1079 1-4 EEL = 560.4380 VDWAALS = 1692.5580
>> EELEC = -9384.2820 EHBOND = 0.0000 RESTRAINT = 4724.8745
>> EAMBER (non-restraint) = 3613.8455
>> Ewald error estimate: 0.6775E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2430; vmax = 25.1813472
>> vlimit exceeded for step 2431; vmax = 24.8519108
>> vlimit exceeded for step 2432; vmax = 35.4329941
>> vlimit exceeded for step 2433; vmax = 91.7634462
>> vlimit exceeded for step 2434; vmax = 37.372722
>> vlimit exceeded for step 2435; vmax = 25.2475509
>> vlimit exceeded for step 2436; vmax = 28.3891089
>> vlimit exceeded for step 2437; vmax = 25.3580229
>> vlimit exceeded for step 2438; vmax = 106.727444
>> vlimit exceeded for step 2439; vmax = 27.7427182
>>
>> NSTEP = 2440 TIME(PS) = 2.440 TEMP(K) = 4528.99 PRESS = 0.0
>> Etot = 27470.6827 EKtot = 20816.9139 EPtot = 6653.7688
>> BOND = 4360.9211 ANGLE = 4138.7922 DIHED = 359.0617
>> 1-4 NB = 346.4055 1-4 EEL = 525.4280 VDWAALS = 1619.3536
>> EELEC = -9356.7865 EHBOND = 0.0000 RESTRAINT = 4660.5932
>> EAMBER (non-restraint) = 1993.1756
>> Ewald error estimate: 0.5743E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2440; vmax = 27.2298936
>> vlimit exceeded for step 2441; vmax = 22.0363439
>> vlimit exceeded for step 2442; vmax = 25.2618718
>> vlimit exceeded for step 2443; vmax = 339.28724
>> vlimit exceeded for step 2444; vmax = 104.419605
>> vlimit exceeded for step 2445; vmax = 36.880543
>> vlimit exceeded for step 2446; vmax = 79.2390215
>> vlimit exceeded for step 2447; vmax = 31.0417317
>> vlimit exceeded for step 2448; vmax = 163.090184
>> vlimit exceeded for step 2449; vmax = 46.9791839
>>
>> NSTEP = 2450 TIME(PS) = 2.450 TEMP(K) = 4132.80 PRESS = 0.0
>> Etot = 27865.7048 EKtot = 18995.8802 EPtot = 8869.8246
>> BOND = 5753.3136 ANGLE = 3915.6421 DIHED = 360.0249
>> 1-4 NB = 1295.9060 1-4 EEL = 548.5638 VDWAALS = 1685.2585
>> EELEC = -9355.5574 EHBOND = 0.0000 RESTRAINT = 4666.6731
>> EAMBER (non-restraint) = 4203.1515
>> Ewald error estimate: 0.3255E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2450; vmax = 32.9253457
>> vlimit exceeded for step 2451; vmax = 22.6632344
>> vlimit exceeded for step 2452; vmax = 29.4397921
>> vlimit exceeded for step 2453; vmax = 23.3037754
>> vlimit exceeded for step 2454; vmax = 20.7964452
>> vlimit exceeded for step 2455; vmax = 20.8203844
>> vlimit exceeded for step 2456; vmax = 38.7232464
>> vlimit exceeded for step 2457; vmax = 40.8633875
>> vlimit exceeded for step 2458; vmax = 21.5744826
>> vlimit exceeded for step 2459; vmax = 217.604854
>>
>> NSTEP = 2460 TIME(PS) = 2.460 TEMP(K) = 4347.38 PRESS = 0.0
>> Etot = 28002.4930 EKtot = 19982.2026 EPtot = 8020.2904
>> BOND = 4988.2547 ANGLE = 3481.3703 DIHED = 343.8480
>> 1-4 NB = 1802.4619 1-4 EEL = 616.4274 VDWAALS = 1899.7257
>> EELEC = -9361.2838 EHBOND = 0.0000 RESTRAINT = 4249.4862
>> EAMBER (non-restraint) = 3770.8041
>> Ewald error estimate: 0.3184E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2460; vmax = 27.3594844
>> vlimit exceeded for step 2461; vmax = 27.9417208
>> vlimit exceeded for step 2462; vmax = 116.328989
>> vlimit exceeded for step 2463; vmax = 24.8633821
>> vlimit exceeded for step 2465; vmax = 61.4615195
>> vlimit exceeded for step 2466; vmax = 28.2539452
>> vlimit exceeded for step 2467; vmax = 20.6468144
>> vlimit exceeded for step 2468; vmax = 26.6056031
>>
>> NSTEP = 2470 TIME(PS) = 2.470 TEMP(K) = 4335.68 PRESS = 0.0
>> Etot = 28514.5716 EKtot = 19928.4260 EPtot = 8586.1456
>> BOND = 6444.6954 ANGLE = 4207.8567 DIHED = 345.7294
>> 1-4 NB = 371.7584 1-4 EEL = 648.1874 VDWAALS = 1587.8442
>> EELEC = -9290.4320 EHBOND = 0.0000 RESTRAINT = 4270.5061
>> EAMBER (non-restraint) = 4315.6395
>> Ewald error estimate: 0.7746E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2470; vmax = 95.1286808
>> vlimit exceeded for step 2471; vmax = 28.0380841
>> vlimit exceeded for step 2472; vmax = 22.5206841
>> vlimit exceeded for step 2473; vmax = 88.7823535
>> vlimit exceeded for step 2474; vmax = 23.0570249
>> vlimit exceeded for step 2475; vmax = 27.0709474
>> vlimit exceeded for step 2476; vmax = 41.3243936
>> vlimit exceeded for step 2477; vmax = 24.5629398
>> vlimit exceeded for step 2478; vmax = 60.7968955
>> vlimit exceeded for step 2479; vmax = 119.569844
>>
>> NSTEP = 2480 TIME(PS) = 2.480 TEMP(K) = 4541.35 PRESS = 0.0
>> Etot = 27450.5729 EKtot = 20873.7377 EPtot = 6576.8351
>> BOND = 4149.3050 ANGLE = 3855.9214 DIHED = 377.5440
>> 1-4 NB = 975.2529 1-4 EEL = 583.3172 VDWAALS = 1682.0767
>> EELEC = -9265.3145 EHBOND = 0.0000 RESTRAINT = 4218.7325
>> EAMBER (non-restraint) = 2358.1027
>> Ewald error estimate: 0.8112E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2480; vmax = 282.334651
>> vlimit exceeded for step 2481; vmax = 51.3270902
>> vlimit exceeded for step 2482; vmax = 40.7587939
>> vlimit exceeded for step 2483; vmax = 26.2406991
>> vlimit exceeded for step 2484; vmax = 23.2727829
>> vlimit exceeded for step 2485; vmax = 25.5428668
>> vlimit exceeded for step 2486; vmax = 23.7504063
>> vlimit exceeded for step 2487; vmax = 21.9999856
>> vlimit exceeded for step 2488; vmax = 20.3418718
>> vlimit exceeded for step 2489; vmax = 21.5737729
>>
>> NSTEP = 2490 TIME(PS) = 2.490 TEMP(K) = 4148.44 PRESS = 0.0
>> Etot = 26506.1148 EKtot = 19067.7613 EPtot = 7438.3534
>> BOND = 4324.8279 ANGLE = 3991.3200 DIHED = 334.0029
>> 1-4 NB = 711.9628 1-4 EEL = 562.1151 VDWAALS = 1758.1929
>> EELEC = -9212.1124 EHBOND = 0.0000 RESTRAINT = 4968.0443
>> EAMBER (non-restraint) = 2470.3091
>> Ewald error estimate: 0.5603E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2490; vmax = 24.8250084
>> vlimit exceeded for step 2491; vmax = 31.5258277
>> vlimit exceeded for step 2492; vmax = 20.7987631
>> vlimit exceeded for step 2494; vmax = 20.8196038
>> vlimit exceeded for step 2495; vmax = 34.1164567
>> vlimit exceeded for step 2496; vmax = 30.186444
>> vlimit exceeded for step 2497; vmax = 65.0883826
>> vlimit exceeded for step 2498; vmax = 21.9333259
>> vlimit exceeded for step 2499; vmax = 28.9924005
>>
>> NSTEP = 2500 TIME(PS) = 2.500 TEMP(K) = 3797.61 PRESS = 0.0
>> Etot = 27036.0418 EKtot = 17455.2319 EPtot = 9580.8099
>> BOND = 5646.5911 ANGLE = 4601.3295 DIHED = 370.0397
>> 1-4 NB = 782.9686 1-4 EEL = 549.2022 VDWAALS = 1637.9529
>> EELEC = -9164.7573 EHBOND = 0.0000 RESTRAINT = 5157.4831
>> EAMBER (non-restraint) = 4423.3268
>> Ewald error estimate: 0.1139E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2500; vmax = 21.2106474
>> vlimit exceeded for step 2501; vmax = 21.5916013
>> vlimit exceeded for step 2502; vmax = 21.132911
>> vlimit exceeded for step 2503; vmax = 182.572329
>> vlimit exceeded for step 2504; vmax = 35.2312876
>> vlimit exceeded for step 2505; vmax = 29.4256043
>> vlimit exceeded for step 2506; vmax = 23.8365686
>> vlimit exceeded for step 2507; vmax = 28.7893507
>> vlimit exceeded for step 2508; vmax = 26.4765117
>> vlimit exceeded for step 2509; vmax = 22.0367605
>>
>> NSTEP = 2510 TIME(PS) = 2.510 TEMP(K) = 4455.59 PRESS = 0.0
>> Etot = 28352.8170 EKtot = 20479.5753 EPtot = 7873.2416
>> BOND = 5523.8469 ANGLE = 3932.5407 DIHED = 335.4006
>> 1-4 NB = 229.2442 1-4 EEL = 530.9409 VDWAALS = 1655.6092
>> EELEC = -9170.7793 EHBOND = 0.0000 RESTRAINT = 4836.4384
>> EAMBER (non-restraint) = 3036.8032
>> Ewald error estimate: 0.9489E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2510; vmax = 23.3858389
>> vlimit exceeded for step 2511; vmax = 22.6654503
>> vlimit exceeded for step 2512; vmax = 275.127124
>> vlimit exceeded for step 2513; vmax = 31.9962245
>> vlimit exceeded for step 2514; vmax = 23.3447197
>> vlimit exceeded for step 2515; vmax = 26.5092091
>> vlimit exceeded for step 2516; vmax = 21.1508917
>> vlimit exceeded for step 2517; vmax = 41.5255386
>> vlimit exceeded for step 2518; vmax = 25.1389241
>> vlimit exceeded for step 2519; vmax = 22.1299052
>>
>> NSTEP = 2520 TIME(PS) = 2.520 TEMP(K) = 4083.72 PRESS = 0.0
>> Etot = 27839.0140 EKtot = 18770.3096 EPtot = 9068.7044
>> BOND = 6717.0274 ANGLE = 3831.2439 DIHED = 343.9739
>> 1-4 NB = 208.6670 1-4 EEL = 573.5672 VDWAALS = 1674.0718
>> EELEC = -9181.3172 EHBOND = 0.0000 RESTRAINT = 4901.4704
>> EAMBER (non-restraint) = 4167.2340
>> Ewald error estimate: 0.2650E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2520; vmax = 24.958517
>> vlimit exceeded for step 2521; vmax = 174.488944
>> vlimit exceeded for step 2522; vmax = 24.0888111
>> vlimit exceeded for step 2523; vmax = 23.6882778
>> vlimit exceeded for step 2524; vmax = 29.4085778
>> vlimit exceeded for step 2525; vmax = 21.4228199
>> vlimit exceeded for step 2526; vmax = 56.1289618
>> vlimit exceeded for step 2527; vmax = 31.2161075
>> vlimit exceeded for step 2528; vmax = 27.0596662
>> vlimit exceeded for step 2529; vmax = 23.6556202
>>
>> NSTEP = 2530 TIME(PS) = 2.530 TEMP(K) = 4144.34 PRESS = 0.0
>> Etot = 27008.0571 EKtot = 19048.9581 EPtot = 7959.0990
>> BOND = 5174.5465 ANGLE = 4043.9638 DIHED = 347.9050
>> 1-4 NB = 460.4987 1-4 EEL = 599.1194 VDWAALS = 1606.1401
>> EELEC = -9159.6702 EHBOND = 0.0000 RESTRAINT = 4886.5956
>> EAMBER (non-restraint) = 3072.5034
>> Ewald error estimate: 0.1466E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2530; vmax = 235.357095
>> vlimit exceeded for step 2531; vmax = 25.5576469
>> vlimit exceeded for step 2532; vmax = 20.0678766
>> vlimit exceeded for step 2533; vmax = 37.7358855
>> vlimit exceeded for step 2534; vmax = 22.5639442
>> vlimit exceeded for step 2535; vmax = 59.0363828
>> vlimit exceeded for step 2536; vmax = 60.4992044
>> vlimit exceeded for step 2537; vmax = 40.5020646
>> vlimit exceeded for step 2538; vmax = 25.8174399
>> vlimit exceeded for step 2539; vmax = 22.101474
>>
>> NSTEP = 2540 TIME(PS) = 2.540 TEMP(K) = 4095.02 PRESS = 0.0
>> Etot = 27307.2080 EKtot = 18822.2451 EPtot = 8484.9629
>> BOND = 5022.7549 ANGLE = 3915.4367 DIHED = 372.2034
>> 1-4 NB = 848.7307 1-4 EEL = 677.5976 VDWAALS = 1773.1989
>> EELEC = -9179.8303 EHBOND = 0.0000 RESTRAINT = 5054.8710
>> EAMBER (non-restraint) = 3430.0919
>> Ewald error estimate: 0.1857E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2540; vmax = 32.2379765
>> vlimit exceeded for step 2541; vmax = 24.9918794
>> vlimit exceeded for step 2542; vmax = 23.1712459
>> vlimit exceeded for step 2543; vmax = 24.0711614
>> vlimit exceeded for step 2544; vmax = 22.1934857
>> vlimit exceeded for step 2546; vmax = 21.6072537
>> vlimit exceeded for step 2547; vmax = 22.9941784
>> vlimit exceeded for step 2548; vmax = 20.058227
>>
>> NSTEP = 2550 TIME(PS) = 2.550 TEMP(K) = 4018.87 PRESS = 0.0
>> Etot = 26781.8997 EKtot = 18472.2434 EPtot = 8309.6563
>> BOND = 5320.9579 ANGLE = 3715.9877 DIHED = 351.7837
>> 1-4 NB = 354.3070 1-4 EEL = 726.2249 VDWAALS = 1802.4245
>> EELEC = -9105.8803 EHBOND = 0.0000 RESTRAINT = 5143.8509
>> EAMBER (non-restraint) = 3165.8054
>> Ewald error estimate: 0.9754E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2550; vmax = 23.3348668
>> vlimit exceeded for step 2551; vmax = 42.4757228
>> vlimit exceeded for step 2552; vmax = 22.7912766
>> vlimit exceeded for step 2553; vmax = 22.9254335
>> vlimit exceeded for step 2554; vmax = 24.0788713
>> vlimit exceeded for step 2555; vmax = 21.9746571
>> vlimit exceeded for step 2556; vmax = 104.407805
>> vlimit exceeded for step 2557; vmax = 42.5457309
>> vlimit exceeded for step 2558; vmax = 32.5260378
>> vlimit exceeded for step 2559; vmax = 21.6176197
>>
>> NSTEP = 2560 TIME(PS) = 2.560 TEMP(K) = 4117.74 PRESS = 0.0
>> Etot = 26228.5273 EKtot = 18926.6754 EPtot = 7301.8519
>> BOND = 5176.4945 ANGLE = 3755.5506 DIHED = 360.4610
>> 1-4 NB = 573.8033 1-4 EEL = 602.0225 VDWAALS = 1631.2384
>> EELEC = -9044.4996 EHBOND = 0.0000 RESTRAINT = 4246.7811
>> EAMBER (non-restraint) = 3055.0708
>> Ewald error estimate: 0.6669E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2560; vmax = 76.5681995
>> vlimit exceeded for step 2561; vmax = 2489.7443
>> vlimit exceeded for step 2562; vmax = 92.6994668
>> vlimit exceeded for step 2563; vmax = 32.0259077
>> vlimit exceeded for step 2564; vmax = 26.302996
>> vlimit exceeded for step 2565; vmax = 42.3170655
>> vlimit exceeded for step 2566; vmax = 221.925039
>> vlimit exceeded for step 2567; vmax = 28.294912
>> vlimit exceeded for step 2568; vmax = 26.314099
>> vlimit exceeded for step 2569; vmax = 56.9390641
>>
>> NSTEP = 2570 TIME(PS) = 2.570 TEMP(K) = 4639.46 PRESS = 0.0
>> Etot = 31777.3303 EKtot = 21324.7155 EPtot = 10452.6148
>> BOND = 6905.8439 ANGLE = 4549.3796 DIHED = 419.1474
>> 1-4 NB = 813.1490 1-4 EEL = 575.8269 VDWAALS = 1679.0611
>> EELEC = -9035.4469 EHBOND = 0.0000 RESTRAINT = 4545.6537
>> EAMBER (non-restraint) = 5906.9610
>> Ewald error estimate: 0.4711E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2570; vmax = 25.0804762
>> vlimit exceeded for step 2571; vmax = 21.8094781
>> vlimit exceeded for step 2572; vmax = 23.1461324
>> vlimit exceeded for step 2573; vmax = 27.152092
>> vlimit exceeded for step 2574; vmax = 22.9376995
>> vlimit exceeded for step 2575; vmax = 150.254181
>> vlimit exceeded for step 2576; vmax = 65.7243795
>> vlimit exceeded for step 2577; vmax = 48.8426357
>> vlimit exceeded for step 2578; vmax = 84.5987605
>> vlimit exceeded for step 2579; vmax = 31.9478638
>>
>> NSTEP = 2580 TIME(PS) = 2.580 TEMP(K) = 4540.76 PRESS = 0.0
>> Etot = 31574.4063 EKtot = 20871.0115 EPtot = 10703.3947
>> BOND = 6291.7981 ANGLE = 4811.0803 DIHED = 374.2521
>> 1-4 NB = 1189.5245 1-4 EEL = 612.8991 VDWAALS = 1715.2029
>> EELEC = -9029.4315 EHBOND = 0.0000 RESTRAINT = 4738.0692
>> EAMBER (non-restraint) = 5965.3255
>> Ewald error estimate: 0.1376E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2580; vmax = 51.1500062
>> vlimit exceeded for step 2581; vmax = 578.892801
>> vlimit exceeded for step 2582; vmax = 25.6505937
>> vlimit exceeded for step 2583; vmax = 28.8419511
>> vlimit exceeded for step 2584; vmax = 125.7124
>> vlimit exceeded for step 2585; vmax = 74.3891337
>> vlimit exceeded for step 2586; vmax = 22.0237331
>> vlimit exceeded for step 2587; vmax = 45.1307369
>> vlimit exceeded for step 2588; vmax = 21.5072676
>> vlimit exceeded for step 2589; vmax = 24.5577227
>>
>> NSTEP = 2590 TIME(PS) = 2.590 TEMP(K) = 4269.91 PRESS = 0.0
>> Etot = 29405.6555 EKtot = 19626.0987 EPtot = 9779.5568
>> BOND = 5619.3310 ANGLE = 4581.9226 DIHED = 409.4133
>> 1-4 NB = 676.6026 1-4 EEL = 582.4331 VDWAALS = 1478.0604
>> EELEC = -8942.1462 EHBOND = 0.0000 RESTRAINT = 5373.9401
>> EAMBER (non-restraint) = 4405.6168
>> Ewald error estimate: 0.1836E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2590; vmax = 48.8352762
>> vlimit exceeded for step 2591; vmax = 122.472671
>> vlimit exceeded for step 2592; vmax = 24.0785976
>> vlimit exceeded for step 2593; vmax = 38.491667
>> vlimit exceeded for step 2594; vmax = 30.68573
>> vlimit exceeded for step 2595; vmax = 27.7725354
>> vlimit exceeded for step 2596; vmax = 21.6158071
>> vlimit exceeded for step 2597; vmax = 30.0927364
>> vlimit exceeded for step 2598; vmax = 24.2916508
>> vlimit exceeded for step 2599; vmax = 60.3901287
>>
>> NSTEP = 2600 TIME(PS) = 2.600 TEMP(K) = 3712.82 PRESS = 0.0
>> Etot = 28102.7391 EKtot = 17065.4901 EPtot = 11037.2490
>> BOND = 6380.4307 ANGLE = 4709.9170 DIHED = 324.7761
>> 1-4 NB = 622.6669 1-4 EEL = 576.8795 VDWAALS = 1521.4744
>> EELEC = -8880.8308 EHBOND = 0.0000 RESTRAINT = 5781.9351
>> EAMBER (non-restraint) = 5255.3139
>> Ewald error estimate: 0.1702E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2600; vmax = 59.523146
>> vlimit exceeded for step 2601; vmax = 75.0234191
>> vlimit exceeded for step 2602; vmax = 50.7659697
>> vlimit exceeded for step 2603; vmax = 136.107807
>> vlimit exceeded for step 2604; vmax = 445.241551
>> vlimit exceeded for step 2605; vmax = 26.6673591
>> vlimit exceeded for step 2606; vmax = 36.1181921
>> vlimit exceeded for step 2607; vmax = 50.3706267
>> vlimit exceeded for step 2608; vmax = 25.8829766
>> vlimit exceeded for step 2609; vmax = 21.3234908
>>
>> NSTEP = 2610 TIME(PS) = 2.610 TEMP(K) = 3928.59 PRESS = 0.0
>> Etot = 26561.2549 EKtot = 18057.2661 EPtot = 8503.9888
>> BOND = 4885.2882 ANGLE = 3636.0727 DIHED = 336.6085
>> 1-4 NB = 496.6923 1-4 EEL = 577.8985 VDWAALS = 1686.0042
>> EELEC = -8859.6607 EHBOND = 0.0000 RESTRAINT = 5745.0850
>> EAMBER (non-restraint) = 2758.9038
>> Ewald error estimate: 0.2596E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2610; vmax = 33.6211886
>> vlimit exceeded for step 2611; vmax = 141.852507
>> vlimit exceeded for step 2612; vmax = 29.2524535
>> vlimit exceeded for step 2613; vmax = 24.7725312
>> vlimit exceeded for step 2614; vmax = 29.1763872
>> vlimit exceeded for step 2615; vmax = 79.6523254
>> vlimit exceeded for step 2616; vmax = 32.0029951
>> vlimit exceeded for step 2617; vmax = 22.0510572
>> vlimit exceeded for step 2618; vmax = 30.1610793
>> vlimit exceeded for step 2619; vmax = 252.742866
>>
>> NSTEP = 2620 TIME(PS) = 2.620 TEMP(K) = 3650.98 PRESS = 0.0
>> Etot = 27912.4413 EKtot = 16781.2703 EPtot = 11131.1710
>> BOND = 5426.5740 ANGLE = 3773.1081 DIHED = 346.4593
>> 1-4 NB = 2067.8409 1-4 EEL = 651.6216 VDWAALS = 2008.7303
>> EELEC = -8957.4243 EHBOND = 0.0000 RESTRAINT = 5814.2611
>> EAMBER (non-restraint) = 5316.9099
>> Ewald error estimate: 0.1090E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2620; vmax = 35.5945987
>> vlimit exceeded for step 2621; vmax = 30.688889
>> vlimit exceeded for step 2622; vmax = 25.8266508
>> vlimit exceeded for step 2623; vmax = 24.7217745
>> vlimit exceeded for step 2624; vmax = 22.0869165
>> vlimit exceeded for step 2625; vmax = 22.3131076
>> vlimit exceeded for step 2626; vmax = 35.0264027
>> vlimit exceeded for step 2627; vmax = 23.3627449
>> vlimit exceeded for step 2628; vmax = 21.4213522
>> vlimit exceeded for step 2629; vmax = 104.391144
>>
>> NSTEP = 2630 TIME(PS) = 2.630 TEMP(K) = 4083.25 PRESS = 0.0
>> Etot = 26584.1765 EKtot = 18768.1573 EPtot = 7816.0192
>> BOND = 3830.8865 ANGLE = 3744.4075 DIHED = 414.6526
>> 1-4 NB = 1332.2997 1-4 EEL = 579.2534 VDWAALS = 1658.9082
>> EELEC = -8816.4577 EHBOND = 0.0000 RESTRAINT = 5072.0691
>> EAMBER (non-restraint) = 2743.9501
>> Ewald error estimate: 0.4160E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2630; vmax = 125.406146
>> vlimit exceeded for step 2631; vmax = 32.6919582
>> vlimit exceeded for step 2632; vmax = 20.9659732
>> vlimit exceeded for step 2633; vmax = 59.0517322
>> vlimit exceeded for step 2634; vmax = 23.2056867
>> vlimit exceeded for step 2635; vmax = 28.2793174
>> vlimit exceeded for step 2636; vmax = 37.9714656
>> vlimit exceeded for step 2637; vmax = 26.1821682
>> vlimit exceeded for step 2638; vmax = 22.8296345
>> vlimit exceeded for step 2639; vmax = 26.73267
>>
>> NSTEP = 2640 TIME(PS) = 2.640 TEMP(K) = 3755.38 PRESS = 0.0
>> Etot = 25984.9421 EKtot = 17261.1315 EPtot = 8723.8106
>> BOND = 5808.3176 ANGLE = 3862.3025 DIHED = 302.7077
>> 1-4 NB = 476.1407 1-4 EEL = 592.9023 VDWAALS = 1599.9944
>> EELEC = -8798.4347 EHBOND = 0.0000 RESTRAINT = 4879.8799
>> EAMBER (non-restraint) = 3843.9306
>> Ewald error estimate: 0.1683E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2640; vmax = 21.4181486
>> vlimit exceeded for step 2641; vmax = 22.9048576
>> vlimit exceeded for step 2642; vmax = 21.6279579
>> vlimit exceeded for step 2643; vmax = 26.5350741
>> vlimit exceeded for step 2644; vmax = 24.4818243
>> vlimit exceeded for step 2645; vmax = 24.9373017
>> vlimit exceeded for step 2646; vmax = 23.7332118
>> vlimit exceeded for step 2647; vmax = 22.7164318
>> vlimit exceeded for step 2648; vmax = 22.4858168
>> vlimit exceeded for step 2649; vmax = 21.2673181
>>
>> NSTEP = 2650 TIME(PS) = 2.650 TEMP(K) = 4103.90 PRESS = 0.0
>> Etot = 24917.0260 EKtot = 18863.0502 EPtot = 6053.9758
>> BOND = 4062.7316 ANGLE = 3772.5742 DIHED = 373.1822
>> 1-4 NB = 391.1161 1-4 EEL = 558.7003 VDWAALS = 1594.5357
>> EELEC = -8786.8597 EHBOND = 0.0000 RESTRAINT = 4087.9953
>> EAMBER (non-restraint) = 1965.9805
>> Ewald error estimate: 0.3341E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2650; vmax = 39.8864093
>> vlimit exceeded for step 2651; vmax = 21.9860985
>> vlimit exceeded for step 2652; vmax = 21.9663381
>> vlimit exceeded for step 2653; vmax = 22.6465518
>> vlimit exceeded for step 2654; vmax = 20.6378583
>> vlimit exceeded for step 2656; vmax = 20.5629468
>> vlimit exceeded for step 2657; vmax = 20.9617744
>> vlimit exceeded for step 2658; vmax = 69.6365722
>> vlimit exceeded for step 2659; vmax = 28.8652041
>>
>> NSTEP = 2660 TIME(PS) = 2.660 TEMP(K) = 3944.71 PRESS = 0.0
>> Etot = 24502.1824 EKtot = 18131.3417 EPtot = 6370.8407
>> BOND = 4871.1522 ANGLE = 3537.0458 DIHED = 324.2141
>> 1-4 NB = 669.2593 1-4 EEL = 602.5203 VDWAALS = 1474.2482
>> EELEC = -8837.6501 EHBOND = 0.0000 RESTRAINT = 3730.0509
>> EAMBER (non-restraint) = 2640.7898
>> Ewald error estimate: 0.1888E-06
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2660; vmax = 21.6809413
>> vlimit exceeded for step 2661; vmax = 23.7863355
>> vlimit exceeded for step 2662; vmax = 23.6789534
>> vlimit exceeded for step 2663; vmax = 51.6605933
>> vlimit exceeded for step 2664; vmax = 22.7518437
>> vlimit exceeded for step 2665; vmax = 21.6826136
>> vlimit exceeded for step 2666; vmax = 27.7247917
>> vlimit exceeded for step 2667; vmax = 39.3221873
>> vlimit exceeded for step 2668; vmax = 23.9735925
>> vlimit exceeded for step 2669; vmax = 56.6086359
>>
>> NSTEP = 2670 TIME(PS) = 2.670 TEMP(K) = 3672.57 PRESS = 0.0
>> Etot = 23579.1312 EKtot = 16880.5028 EPtot = 6698.6284
>> BOND = 4257.6760 ANGLE = 3994.8998 DIHED = 347.2472
>> 1-4 NB = 646.1884 1-4 EEL = 557.3832 VDWAALS = 1519.8771
>> EELEC = -8791.4921 EHBOND = 0.0000 RESTRAINT = 4166.8488
>> EAMBER (non-restraint) = 2531.7796
>> Ewald error estimate: 0.4300E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2670; vmax = 63.4526937
>> vlimit exceeded for step 2671; vmax = 32.061554
>> vlimit exceeded for step 2672; vmax = 23.8191591
>> vlimit exceeded for step 2673; vmax = 30.9432781
>> vlimit exceeded for step 2674; vmax = 45.7916432
>> vlimit exceeded for step 2675; vmax = 40.4699083
>> vlimit exceeded for step 2676; vmax = 27.2847185
>> vlimit exceeded for step 2677; vmax = 21.2353735
>> vlimit exceeded for step 2678; vmax = 100.306161
>> vlimit exceeded for step 2679; vmax = 33.6415229
>>
>> NSTEP = 2680 TIME(PS) = 2.680 TEMP(K) = 3915.07 PRESS = 0.0
>> Etot = 24685.7044 EKtot = 17995.1146 EPtot = 6690.5899
>> BOND = 3356.6446 ANGLE = 3647.0944 DIHED = 361.6989
>> 1-4 NB = 738.9381 1-4 EEL = 540.3435 VDWAALS = 1560.4457
>> EELEC = -8731.0876 EHBOND = 0.0000 RESTRAINT = 5216.5123
>> EAMBER (non-restraint) = 1474.0776
>> Ewald error estimate: 0.1730E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2680; vmax = 26.2418476
>> vlimit exceeded for step 2681; vmax = 28.4272151
>> vlimit exceeded for step 2682; vmax = 20.8243619
>> vlimit exceeded for step 2683; vmax = 65.9681934
>> vlimit exceeded for step 2684; vmax = 21.8787077
>> vlimit exceeded for step 2685; vmax = 21.8204247
>> vlimit exceeded for step 2686; vmax = 22.9741126
>> vlimit exceeded for step 2687; vmax = 21.9094622
>> vlimit exceeded for step 2688; vmax = 20.2690334
>> vlimit exceeded for step 2689; vmax = 22.416699
>>
>> NSTEP = 2690 TIME(PS) = 2.690 TEMP(K) = 3588.54 PRESS = 0.0
>> Etot = 24325.6915 EKtot = 16494.2855 EPtot = 7831.4060
>> BOND = 3733.9254 ANGLE = 3746.1839 DIHED = 360.8700
>> 1-4 NB = 670.2985 1-4 EEL = 582.0554 VDWAALS = 1488.4611
>> EELEC = -8739.6379 EHBOND = 0.0000 RESTRAINT = 5989.2495
>> EAMBER (non-restraint) = 1842.1565
>> Ewald error estimate: 0.5079E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2690; vmax = 21.2689354
>> vlimit exceeded for step 2691; vmax = 75.3774087
>> vlimit exceeded for step 2692; vmax = 26.2583198
>> vlimit exceeded for step 2693; vmax = 22.4388446
>> vlimit exceeded for step 2694; vmax = 21.2057032
>> vlimit exceeded for step 2695; vmax = 22.7763268
>> vlimit exceeded for step 2696; vmax = 92.0581579
>> vlimit exceeded for step 2697; vmax = 26.1490146
>> vlimit exceeded for step 2698; vmax = 94.4054214
>> vlimit exceeded for step 2699; vmax = 54.3259185
>>
>> NSTEP = 2700 TIME(PS) = 2.700 TEMP(K) = 3595.19 PRESS = 0.0
>> Etot = 24748.8385 EKtot = 16524.8171 EPtot = 8224.0214
>> BOND = 3918.7346 ANGLE = 4142.3593 DIHED = 342.2453
>> 1-4 NB = 678.9165 1-4 EEL = 608.0180 VDWAALS = 1398.3400
>> EELEC = -8706.9661 EHBOND = 0.0000 RESTRAINT = 5842.3737
>> EAMBER (non-restraint) = 2381.6477
>> Ewald error estimate: 0.1402E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2700; vmax = 24.964189
>> vlimit exceeded for step 2701; vmax = 133.267004
>> vlimit exceeded for step 2702; vmax = 28.745886
>> vlimit exceeded for step 2703; vmax = 35.2620592
>> vlimit exceeded for step 2704; vmax = 27.0083387
>> vlimit exceeded for step 2705; vmax = 20.3850704
>> vlimit exceeded for step 2706; vmax = 21.9801265
>> vlimit exceeded for step 2707; vmax = 29.5762321
>> vlimit exceeded for step 2708; vmax = 22.7843042
>> vlimit exceeded for step 2709; vmax = 31.7422244
>>
>> NSTEP = 2710 TIME(PS) = 2.710 TEMP(K) = 3540.15 PRESS = 0.0
>> Etot = 24876.0947 EKtot = 16271.8386 EPtot = 8604.2561
>> BOND = 5597.9114 ANGLE = 3421.2526 DIHED = 341.9388
>> 1-4 NB = 475.8298 1-4 EEL = 609.7623 VDWAALS = 1430.7049
>> EELEC = -8663.0820 EHBOND = 0.0000 RESTRAINT = 5389.9382
>> EAMBER (non-restraint) = 3214.3179
>> Ewald error estimate: 0.1082E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2711; vmax = 20.6601127
>> vlimit exceeded for step 2712; vmax = 20.322582
>> vlimit exceeded for step 2713; vmax = 20.2611663
>> vlimit exceeded for step 2714; vmax = 23.1118291
>> vlimit exceeded for step 2715; vmax = 45.0387667
>> vlimit exceeded for step 2716; vmax = 111.750495
>> vlimit exceeded for step 2717; vmax = 28.4628602
>> vlimit exceeded for step 2718; vmax = 33.9083746
>> vlimit exceeded for step 2719; vmax = 32.7922002
>>
>> NSTEP = 2720 TIME(PS) = 2.720 TEMP(K) = 3631.21 PRESS = 0.0
>> Etot = 24384.2412 EKtot = 16690.4234 EPtot = 7693.8178
>> BOND = 3706.8824 ANGLE = 3971.6029 DIHED = 292.7370
>> 1-4 NB = 1090.9873 1-4 EEL = 607.7989 VDWAALS = 1643.0154
>> EELEC = -8660.5696 EHBOND = 0.0000 RESTRAINT = 5041.3634
>> EAMBER (non-restraint) = 2652.4544
>> Ewald error estimate: 0.8486E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2720; vmax = 29.3426266
>> vlimit exceeded for step 2721; vmax = 23.704339
>> vlimit exceeded for step 2722; vmax = 60.157158
>> vlimit exceeded for step 2723; vmax = 99.052062
>> vlimit exceeded for step 2724; vmax = 66.9673313
>> vlimit exceeded for step 2725; vmax = 32.5347586
>> vlimit exceeded for step 2726; vmax = 26.3558885
>> vlimit exceeded for step 2727; vmax = 38.7576559
>> vlimit exceeded for step 2728; vmax = 39.4161733
>> vlimit exceeded for step 2729; vmax = 27.2631725
>>
>> NSTEP = 2730 TIME(PS) = 2.730 TEMP(K) = 3933.98 PRESS = 0.0
>> Etot = 25256.8445 EKtot = 18082.0397 EPtot = 7174.8048
>> BOND = 4074.6852 ANGLE = 3812.5805 DIHED = 357.6483
>> 1-4 NB = 371.1348 1-4 EEL = 566.9259 VDWAALS = 1556.5213
>> EELEC = -8647.8532 EHBOND = 0.0000 RESTRAINT = 5083.1620
>> EAMBER (non-restraint) = 2091.6428
>> Ewald error estimate: 0.4048E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2730; vmax = 22.8261788
>> vlimit exceeded for step 2731; vmax = 21.8780703
>> vlimit exceeded for step 2732; vmax = 20.4516725
>> vlimit exceeded for step 2733; vmax = 36.5308281
>> vlimit exceeded for step 2734; vmax = 22.5205795
>> vlimit exceeded for step 2735; vmax = 27.2225415
>> vlimit exceeded for step 2736; vmax = 26.1989949
>> vlimit exceeded for step 2737; vmax = 26.4664006
>> vlimit exceeded for step 2738; vmax = 25.9006773
>> vlimit exceeded for step 2739; vmax = 27.2516038
>>
>> NSTEP = 2740 TIME(PS) = 2.740 TEMP(K) = 3694.53 PRESS = 0.0
>> Etot = 24861.6898 EKtot = 16981.4412 EPtot = 7880.2486
>> BOND = 4915.6317 ANGLE = 3902.4413 DIHED = 348.2207
>> 1-4 NB = 573.6199 1-4 EEL = 612.1502 VDWAALS = 1569.4334
>> EELEC = -8639.2447 EHBOND = 0.0000 RESTRAINT = 4597.9962
>> EAMBER (non-restraint) = 3282.2524
>> Ewald error estimate: 0.1325E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2740; vmax = 22.1368116
>> vlimit exceeded for step 2741; vmax = 49.537329
>> vlimit exceeded for step 2742; vmax = 28.937666
>> vlimit exceeded for step 2743; vmax = 26.8864867
>> vlimit exceeded for step 2744; vmax = 24.4021056
>> vlimit exceeded for step 2745; vmax = 26.1755958
>> vlimit exceeded for step 2746; vmax = 21.8262928
>> vlimit exceeded for step 2747; vmax = 24.65946
>> vlimit exceeded for step 2748; vmax = 22.1485664
>> vlimit exceeded for step 2749; vmax = 20.4922842
>>
>> NSTEP = 2750 TIME(PS) = 2.750 TEMP(K) = 4041.14 PRESS = 0.0
>> Etot = 24466.8192 EKtot = 18574.5826 EPtot = 5892.2366
>> BOND = 4263.9587 ANGLE = 3626.3530 DIHED = 338.4609
>> 1-4 NB = 513.8939 1-4 EEL = 626.3589 VDWAALS = 1382.9444
>> EELEC = -8581.1250 EHBOND = 0.0000 RESTRAINT = 3721.3918
>> EAMBER (non-restraint) = 2170.8448
>> Ewald error estimate: 0.1107E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2750; vmax = 22.028705
>> vlimit exceeded for step 2751; vmax = 23.6398966
>> vlimit exceeded for step 2752; vmax = 21.8986947
>> vlimit exceeded for step 2753; vmax = 22.4674257
>> vlimit exceeded for step 2754; vmax = 36.9934041
>> vlimit exceeded for step 2755; vmax = 25.0568414
>> vlimit exceeded for step 2756; vmax = 22.1362817
>> vlimit exceeded for step 2757; vmax = 22.0773225
>> vlimit exceeded for step 2758; vmax = 25.5128753
>> vlimit exceeded for step 2759; vmax = 22.4074125
>>
>> NSTEP = 2760 TIME(PS) = 2.760 TEMP(K) = 3869.03 PRESS = 0.0
>> Etot = 24009.3879 EKtot = 17783.5272 EPtot = 6225.8607
>> BOND = 4661.5920 ANGLE = 3587.7375 DIHED = 368.7637
>> 1-4 NB = 324.0427 1-4 EEL = 605.2631 VDWAALS = 1464.9669
>> EELEC = -8544.3362 EHBOND = 0.0000 RESTRAINT = 3757.8309
>> EAMBER (non-restraint) = 2468.0298
>> Ewald error estimate: 0.1163E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2760; vmax = 20.5118079
>> vlimit exceeded for step 2761; vmax = 24.8390809
>> vlimit exceeded for step 2762; vmax = 21.8064308
>> vlimit exceeded for step 2763; vmax = 94.3549411
>> vlimit exceeded for step 2764; vmax = 1250.60021
>> vlimit exceeded for step 2765; vmax = 30.5245978
>> vlimit exceeded for step 2766; vmax = 31.486017
>> vlimit exceeded for step 2767; vmax = 49.9725092
>> vlimit exceeded for step 2768; vmax = 30.4688431
>> vlimit exceeded for step 2769; vmax = 39.2599308
>>
>> NSTEP = 2770 TIME(PS) = 2.770 TEMP(K) = 4118.61 PRESS = 0.0
>> Etot = 24062.0229 EKtot = 18930.6547 EPtot = 5131.3682
>> BOND = 3561.0154 ANGLE = 3375.7848 DIHED = 346.4162
>> 1-4 NB = 679.5844 1-4 EEL = 656.2172 VDWAALS = 1330.9861
>> EELEC = -8600.1482 EHBOND = 0.0000 RESTRAINT = 3781.5123
>> EAMBER (non-restraint) = 1349.8559
>> Ewald error estimate: 0.9100E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2770; vmax = 50.2867997
>> vlimit exceeded for step 2771; vmax = 21.1407489
>> vlimit exceeded for step 2772; vmax = 24.7543748
>> vlimit exceeded for step 2773; vmax = 21.3402596
>> vlimit exceeded for step 2774; vmax = 23.1739058
>> vlimit exceeded for step 2775; vmax = 22.6707805
>> vlimit exceeded for step 2776; vmax = 22.6753304
>> vlimit exceeded for step 2777; vmax = 54.8300952
>> vlimit exceeded for step 2778; vmax = 28.1958534
>> vlimit exceeded for step 2779; vmax = 50.6756015
>>
>> NSTEP = 2780 TIME(PS) = 2.780 TEMP(K) = 4000.21 PRESS = 0.0
>> Etot = 24574.7194 EKtot = 18386.4639 EPtot = 6188.2556
>> BOND = 3783.1143 ANGLE = 3607.6229 DIHED = 390.7949
>> 1-4 NB = 708.3876 1-4 EEL = 566.9180 VDWAALS = 1543.6027
>> EELEC = -8524.8838 EHBOND = 0.0000 RESTRAINT = 4112.6990
>> EAMBER (non-restraint) = 2075.5566
>> Ewald error estimate: 0.1019E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2780; vmax = 31.2197347
>> vlimit exceeded for step 2781; vmax = 181.38475
>> vlimit exceeded for step 2782; vmax = 59.702048
>> vlimit exceeded for step 2783; vmax = 49.6646439
>> vlimit exceeded for step 2784; vmax = 81.0683314
>> vlimit exceeded for step 2785; vmax = 28.8437877
>> vlimit exceeded for step 2786; vmax = 26.5301035
>> vlimit exceeded for step 2787; vmax = 23.1173464
>> vlimit exceeded for step 2788; vmax = 37.1102928
>> vlimit exceeded for step 2789; vmax = 37.3472653
>>
>> NSTEP = 2790 TIME(PS) = 2.790 TEMP(K) = 3744.10 PRESS = 0.0
>> Etot = 27438.1417 EKtot = 17209.2971 EPtot = 10228.8446
>> BOND = 6533.9837 ANGLE = 3936.7515 DIHED = 337.7693
>> 1-4 NB = 947.0095 1-4 EEL = 576.5039 VDWAALS = 1539.4719
>> EELEC = -8473.9727 EHBOND = 0.0000 RESTRAINT = 4831.3276
>> EAMBER (non-restraint) = 5397.5170
>> Ewald error estimate: 0.8418E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2790; vmax = 58.7560504
>> vlimit exceeded for step 2791; vmax = 20.253886
>> vlimit exceeded for step 2792; vmax = 39.5090567
>> vlimit exceeded for step 2793; vmax = 111.484594
>> vlimit exceeded for step 2794; vmax = 25.220424
>> vlimit exceeded for step 2795; vmax = 32.3312245
>> vlimit exceeded for step 2796; vmax = 41.6970979
>> vlimit exceeded for step 2797; vmax = 30.7513055
>> vlimit exceeded for step 2798; vmax = 26.641798
>> vlimit exceeded for step 2799; vmax = 76.4322131
>>
>> NSTEP = 2800 TIME(PS) = 2.800 TEMP(K) = 3865.83 PRESS = 0.0
>> Etot = 28980.1414 EKtot = 17768.8082 EPtot = 11211.3332
>> BOND = 6813.4015 ANGLE = 4383.4686 DIHED = 366.3272
>> 1-4 NB = 910.5851 1-4 EEL = 607.0842 VDWAALS = 1662.0074
>> EELEC = -8472.5240 EHBOND = 0.0000 RESTRAINT = 4940.9833
>> EAMBER (non-restraint) = 6270.3499
>> Ewald error estimate: 0.2467E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2800; vmax = 27.1351486
>> vlimit exceeded for step 2801; vmax = 53.5803346
>> vlimit exceeded for step 2802; vmax = 22.1388214
>> vlimit exceeded for step 2803; vmax = 111.174323
>> vlimit exceeded for step 2804; vmax = 24.1118792
>> vlimit exceeded for step 2805; vmax = 47.4121723
>> vlimit exceeded for step 2806; vmax = 22.7676101
>> vlimit exceeded for step 2807; vmax = 23.8941675
>> vlimit exceeded for step 2808; vmax = 49.2382863
>> vlimit exceeded for step 2809; vmax = 21.4066965
>>
>> NSTEP = 2810 TIME(PS) = 2.810 TEMP(K) = 4535.96 PRESS = 0.0
>> Etot = 28497.4348 EKtot = 20848.9626 EPtot = 7648.4723
>> BOND = 4012.4030 ANGLE = 4308.3255 DIHED = 401.9500
>> 1-4 NB = 497.5076 1-4 EEL = 583.4626 VDWAALS = 1613.7902
>> EELEC = -8421.1734 EHBOND = 0.0000 RESTRAINT = 4652.2067
>> EAMBER (non-restraint) = 2996.2655
>> Ewald error estimate: 0.8704E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2810; vmax = 75.507374
>> vlimit exceeded for step 2811; vmax = 26.098941
>> vlimit exceeded for step 2812; vmax = 268.082362
>> vlimit exceeded for step 2813; vmax = 28.1461338
>> vlimit exceeded for step 2814; vmax = 33.3821733
>> vlimit exceeded for step 2815; vmax = 26.6911911
>> vlimit exceeded for step 2816; vmax = 36.4960216
>> vlimit exceeded for step 2817; vmax = 3139.12765
>> vlimit exceeded for step 2818; vmax = 70.6308231
>> vlimit exceeded for step 2819; vmax = 73.9455475
>>
>> NSTEP = 2820 TIME(PS) = 2.820 TEMP(K) = 4549.06 PRESS = 0.0
>> Etot = 28124.7877 EKtot = 20909.1952 EPtot = 7215.5925
>> BOND = 3512.6593 ANGLE = 4470.8294 DIHED = 353.9412
>> 1-4 NB = 1155.7847 1-4 EEL = 655.0952 VDWAALS = 1428.5008
>> EELEC = -8511.3526 EHBOND = 0.0000 RESTRAINT = 4150.1345
>> EAMBER (non-restraint) = 3065.4580
>> Ewald error estimate: 0.7285E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2820; vmax = 28.1031742
>> vlimit exceeded for step 2821; vmax = 39.0215163
>> vlimit exceeded for step 2822; vmax = 427.956783
>> vlimit exceeded for step 2823; vmax = 23.5343488
>> vlimit exceeded for step 2824; vmax = 44.0885185
>> vlimit exceeded for step 2825; vmax = 23.7902716
>> vlimit exceeded for step 2826; vmax = 439.441097
>> vlimit exceeded for step 2827; vmax = 37.2918722
>> vlimit exceeded for step 2828; vmax = 96.5724969
>> vlimit exceeded for step 2829; vmax = 23.88496
>>
>> NSTEP = 2830 TIME(PS) = 2.830 TEMP(K) = 3962.01 PRESS = 0.0
>> Etot = 27610.5385 EKtot = 18210.8867 EPtot = 9399.6518
>> BOND = 7135.7325 ANGLE = 3663.4840 DIHED = 419.1200
>> 1-4 NB = 194.0641 1-4 EEL = 529.2130 VDWAALS = 1462.5085
>> EELEC = -8403.6122 EHBOND = 0.0000 RESTRAINT = 4399.1418
>> EAMBER (non-restraint) = 5000.5099
>> Ewald error estimate: 0.1432E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2830; vmax = 30.5799822
>> vlimit exceeded for step 2831; vmax = 22.498835
>> vlimit exceeded for step 2832; vmax = 27.9841536
>> vlimit exceeded for step 2833; vmax = 37494.0467
>> vlimit exceeded for step 2834; vmax = 83.8789037
>> vlimit exceeded for step 2835; vmax = 35.3276783
>> vlimit exceeded for step 2836; vmax = 37.5408974
>> vlimit exceeded for step 2837; vmax = 22.7502432
>> vlimit exceeded for step 2838; vmax = 26.0356301
>> vlimit exceeded for step 2839; vmax = 51.6402071
>>
>> NSTEP = 2840 TIME(PS) = 2.840 TEMP(K) = 4449.71 PRESS = 0.0
>> Etot = 28013.9352 EKtot = 20452.5311 EPtot = 7561.4041
>> BOND = 4659.0357 ANGLE = 3576.4928 DIHED = 319.9653
>> 1-4 NB = 280.5911 1-4 EEL = 499.5667 VDWAALS = 2003.8334
>> EELEC = -8356.0055 EHBOND = 0.0000 RESTRAINT = 4577.9247
>> EAMBER (non-restraint) = 2983.4794
>> Ewald error estimate: 0.1880E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2840; vmax = 199.646434
>> vlimit exceeded for step 2841; vmax = 20.5077727
>> vlimit exceeded for step 2842; vmax = 20.5442654
>> vlimit exceeded for step 2843; vmax = 22.1125854
>> vlimit exceeded for step 2844; vmax = 22.3156986
>> vlimit exceeded for step 2845; vmax = 41.1616773
>> vlimit exceeded for step 2846; vmax = 39.3833489
>> vlimit exceeded for step 2847; vmax = 23.5294146
>> vlimit exceeded for step 2848; vmax = 63.3760618
>> vlimit exceeded for step 2849; vmax = 27.6408696
>>
>> NSTEP = 2850 TIME(PS) = 2.850 TEMP(K) = 4406.58 PRESS = 0.0
>> Etot = 28003.2858 EKtot = 20254.2917 EPtot = 7748.9941
>> BOND = 5017.7889 ANGLE = 4169.3905 DIHED = 345.7936
>> 1-4 NB = 490.2832 1-4 EEL = 570.8450 VDWAALS = 1665.8889
>> EELEC = -8417.1512 EHBOND = 0.0000 RESTRAINT = 3906.1552
>> EAMBER (non-restraint) = 3842.8389
>> Ewald error estimate: 0.5165E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2850; vmax = 53.9547167
>> vlimit exceeded for step 2851; vmax = 23.7448545
>> vlimit exceeded for step 2852; vmax = 24.9779283
>> vlimit exceeded for step 2853; vmax = 27.1539746
>> vlimit exceeded for step 2854; vmax = 25.4870206
>> vlimit exceeded for step 2855; vmax = 22.4763495
>> vlimit exceeded for step 2856; vmax = 260.777104
>> vlimit exceeded for step 2857; vmax = 36.2174408
>> vlimit exceeded for step 2858; vmax = 38.1199928
>> vlimit exceeded for step 2859; vmax = 25.6422921
>>
>> NSTEP = 2860 TIME(PS) = 2.860 TEMP(K) = 4300.32 PRESS = 0.0
>> Etot = 27596.1292 EKtot = 19765.8597 EPtot = 7830.2694
>> BOND = 5538.5611 ANGLE = 3545.0545 DIHED = 399.5568
>> 1-4 NB = 436.4403 1-4 EEL = 594.4818 VDWAALS = 1703.1038
>> EELEC = -8400.1040 EHBOND = 0.0000 RESTRAINT = 4013.1750
>> EAMBER (non-restraint) = 3817.0944
>> Ewald error estimate: 0.7398E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2860; vmax = 23.370257
>> vlimit exceeded for step 2861; vmax = 23.0386469
>> vlimit exceeded for step 2862; vmax = 179.370122
>> vlimit exceeded for step 2863; vmax = 28.1841971
>> vlimit exceeded for step 2864; vmax = 48.7404888
>> vlimit exceeded for step 2865; vmax = 508.705875
>> vlimit exceeded for step 2866; vmax = 56.0186651
>> vlimit exceeded for step 2867; vmax = 44.1667704
>> vlimit exceeded for step 2868; vmax = 25.8753352
>> vlimit exceeded for step 2869; vmax = 24.7575694
>>
>> NSTEP = 2870 TIME(PS) = 2.870 TEMP(K) = 4053.25 PRESS = 0.0
>> Etot = 27100.4764 EKtot = 18630.2317 EPtot = 8470.2447
>> BOND = 5830.7596 ANGLE = 4297.1768 DIHED = 343.1749
>> 1-4 NB = 354.7390 1-4 EEL = 625.8533 VDWAALS = 1293.4449
>> EELEC = -8355.5116 EHBOND = 0.0000 RESTRAINT = 4080.6079
>> EAMBER (non-restraint) = 4389.6368
>> Ewald error estimate: 0.1732E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2870; vmax = 26.5736931
>> vlimit exceeded for step 2871; vmax = 77.5148353
>> vlimit exceeded for step 2872; vmax = 22.1170054
>> vlimit exceeded for step 2873; vmax = 25.3030548
>> vlimit exceeded for step 2874; vmax = 23.901517
>> vlimit exceeded for step 2875; vmax = 21.7060187
>> vlimit exceeded for step 2876; vmax = 140.465625
>> vlimit exceeded for step 2877; vmax = 63.2001561
>> vlimit exceeded for step 2878; vmax = 27.8737222
>> vlimit exceeded for step 2879; vmax = 26.6273577
>>
>> NSTEP = 2880 TIME(PS) = 2.880 TEMP(K) = 4158.57 PRESS = 0.0
>> Etot = 26472.7539 EKtot = 19114.3492 EPtot = 7358.4047
>> BOND = 3893.9955 ANGLE = 4311.0762 DIHED = 345.2892
>> 1-4 NB = 659.9138 1-4 EEL = 598.6689 VDWAALS = 1427.0684
>> EELEC = -8346.2649 EHBOND = 0.0000 RESTRAINT = 4468.6576
>> EAMBER (non-restraint) = 2889.7472
>> Ewald error estimate: 0.1173E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2880; vmax = 24.7770659
>> vlimit exceeded for step 2881; vmax = 38.6079552
>> vlimit exceeded for step 2882; vmax = 53.6055271
>> vlimit exceeded for step 2883; vmax = 24.1466323
>> vlimit exceeded for step 2884; vmax = 32.5863654
>> vlimit exceeded for step 2885; vmax = 50.1941193
>> vlimit exceeded for step 2886; vmax = 25.401613
>> vlimit exceeded for step 2888; vmax = 24.7761996
>> vlimit exceeded for step 2889; vmax = 27.8279104
>>
>> NSTEP = 2890 TIME(PS) = 2.890 TEMP(K) = 3904.07 PRESS = 0.0
>> Etot = 25293.6365 EKtot = 17944.5578 EPtot = 7349.0787
>> BOND = 3297.6851 ANGLE = 4239.2485 DIHED = 340.7193
>> 1-4 NB = 954.8477 1-4 EEL = 542.1042 VDWAALS = 1622.4959
>> EELEC = -8316.6701 EHBOND = 0.0000 RESTRAINT = 4668.6482
>> EAMBER (non-restraint) = 2680.4305
>> Ewald error estimate: 0.1284E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2890; vmax = 69.0625515
>> vlimit exceeded for step 2891; vmax = 277.537411
>> vlimit exceeded for step 2892; vmax = 25.3694372
>> vlimit exceeded for step 2893; vmax = 149.294393
>> vlimit exceeded for step 2894; vmax = 44.9213563
>> vlimit exceeded for step 2895; vmax = 50.6502268
>> vlimit exceeded for step 2896; vmax = 25.1785463
>> vlimit exceeded for step 2897; vmax = 22.867929
>> vlimit exceeded for step 2898; vmax = 138.954667
>> vlimit exceeded for step 2899; vmax = 29.2199995
>>
>> NSTEP = 2900 TIME(PS) = 2.900 TEMP(K) = 4210.05 PRESS = 0.0
>> Etot = 30037.6514 EKtot = 19350.9651 EPtot = 10686.6863
>> BOND = 6591.2668 ANGLE = 4091.1307 DIHED = 392.1704
>> 1-4 NB = 441.2596 1-4 EEL = 614.5022 VDWAALS = 1449.9799
>> EELEC = -8302.5333 EHBOND = 0.0000 RESTRAINT = 5408.9098
>> EAMBER (non-restraint) = 5277.7765
>> Ewald error estimate: 0.3600E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2900; vmax = 22.3619825
>> vlimit exceeded for step 2901; vmax = 4483.52354
>> vlimit exceeded for step 2902; vmax = 79.1645674
>> vlimit exceeded for step 2903; vmax = 44.4121194
>> vlimit exceeded for step 2904; vmax = 26.0523201
>> vlimit exceeded for step 2905; vmax = 28.6635671
>> vlimit exceeded for step 2906; vmax = 49.5014375
>> vlimit exceeded for step 2907; vmax = 23.288424
>> vlimit exceeded for step 2908; vmax = 21.8382124
>> vlimit exceeded for step 2909; vmax = 23.1080365
>>
>> NSTEP = 2910 TIME(PS) = 2.910 TEMP(K) = 3930.39 PRESS = 0.0
>> Etot = 29217.6793 EKtot = 18065.5359 EPtot = 11152.1434
>> BOND = 6902.9489 ANGLE = 4023.7942 DIHED = 374.1325
>> 1-4 NB = 276.9649 1-4 EEL = 560.9660 VDWAALS = 1362.5084
>> EELEC = -8196.1219 EHBOND = 0.0000 RESTRAINT = 5846.9504
>> EAMBER (non-restraint) = 5305.1930
>> Ewald error estimate: 0.1207E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2910; vmax = 20.7554801
>> vlimit exceeded for step 2911; vmax = 48.1461551
>> vlimit exceeded for step 2912; vmax = 53.7277361
>> vlimit exceeded for step 2913; vmax = 51.2203691
>> vlimit exceeded for step 2914; vmax = 28.1851089
>> vlimit exceeded for step 2915; vmax = 25.0376321
>> vlimit exceeded for step 2916; vmax = 25.8718226
>> vlimit exceeded for step 2917; vmax = 25.0857787
>> vlimit exceeded for step 2918; vmax = 20.836543
>> vlimit exceeded for step 2919; vmax = 54.404224
>>
>> NSTEP = 2920 TIME(PS) = 2.920 TEMP(K) = 3909.22 PRESS = 0.0
>> Etot = 28515.9645 EKtot = 17968.2271 EPtot = 10547.7373
>> BOND = 5728.8447 ANGLE = 4157.8263 DIHED = 376.8581
>> 1-4 NB = 874.8313 1-4 EEL = 564.1896 VDWAALS = 1398.6987
>> EELEC = -8181.2380 EHBOND = 0.0000 RESTRAINT = 5627.7265
>> EAMBER (non-restraint) = 4920.0108
>> Ewald error estimate: 0.2134E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2920; vmax = 30.3809108
>> vlimit exceeded for step 2921; vmax = 73.0912869
>> vlimit exceeded for step 2922; vmax = 24.2913939
>> vlimit exceeded for step 2923; vmax = 22.3692457
>> vlimit exceeded for step 2924; vmax = 21.1149574
>> vlimit exceeded for step 2925; vmax = 29.2082371
>> vlimit exceeded for step 2926; vmax = 55.7052932
>> vlimit exceeded for step 2927; vmax = 42.8433489
>> vlimit exceeded for step 2928; vmax = 20.8747598
>> vlimit exceeded for step 2929; vmax = 25.3283037
>>
>> NSTEP = 2930 TIME(PS) = 2.930 TEMP(K) = 4120.56 PRESS = 0.0
>> Etot = 27525.3582 EKtot = 18939.6494 EPtot = 8585.7088
>> BOND = 4319.2592 ANGLE = 4358.7335 DIHED = 336.6505
>> 1-4 NB = 374.2021 1-4 EEL = 530.6457 VDWAALS = 1200.6704
>> EELEC = -8108.4321 EHBOND = 0.0000 RESTRAINT = 5573.9794
>> EAMBER (non-restraint) = 3011.7294
>> Ewald error estimate: 0.1780E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2930; vmax = 5801.88732
>> vlimit exceeded for step 2931; vmax = 2604.29849
>> vlimit exceeded for step 2932; vmax = 377.084915
>> vlimit exceeded for step 2933; vmax = 28.1732206
>> vlimit exceeded for step 2934; vmax = 132.598397
>> vlimit exceeded for step 2935; vmax = 25.955305
>> vlimit exceeded for step 2936; vmax = 2224.07776
>> vlimit exceeded for step 2937; vmax = 235.336493
>> vlimit exceeded for step 2938; vmax = 29.7028649
>> vlimit exceeded for step 2939; vmax = 25.1504632
>>
>> NSTEP = 2940 TIME(PS) = 2.940 TEMP(K) = 4216.83 PRESS = 0.0
>> Etot = 26861.0612 EKtot = 19382.1172 EPtot = 7478.9440
>> BOND = 3847.5688 ANGLE = 4316.6920 DIHED = 342.8319
>> 1-4 NB = 612.8690 1-4 EEL = 576.9972 VDWAALS = 1175.0290
>> EELEC = -8199.2133 EHBOND = 0.0000 RESTRAINT = 4806.1693
>> EAMBER (non-restraint) = 2672.7746
>> Ewald error estimate: 0.3858E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2940; vmax = 23.0037324
>> vlimit exceeded for step 2941; vmax = 26.6049811
>> vlimit exceeded for step 2942; vmax = 21.2032767
>> vlimit exceeded for step 2943; vmax = 34.9173871
>> vlimit exceeded for step 2944; vmax = 72.5359748
>> vlimit exceeded for step 2945; vmax = 27.7932402
>> vlimit exceeded for step 2946; vmax = 23.8912636
>> vlimit exceeded for step 2947; vmax = 58.6052844
>> vlimit exceeded for step 2948; vmax = 26.4433589
>> vlimit exceeded for step 2949; vmax = 33.116249
>>
>> NSTEP = 2950 TIME(PS) = 2.950 TEMP(K) = 3729.59 PRESS = 0.0
>> Etot = 25779.9481 EKtot = 17142.5919 EPtot = 8637.3562
>> BOND = 4947.4071 ANGLE = 4084.7269 DIHED = 343.5477
>> 1-4 NB = 563.6529 1-4 EEL = 639.0844 VDWAALS = 1371.6366
>> EELEC = -8176.6689 EHBOND = 0.0000 RESTRAINT = 4863.9696
>> EAMBER (non-restraint) = 3773.3866
>> Ewald error estimate: 0.3696E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2950; vmax = 89.8777459
>> vlimit exceeded for step 2951; vmax = 38.1854654
>> vlimit exceeded for step 2952; vmax = 71.7998482
>> vlimit exceeded for step 2953; vmax = 25.5286752
>> vlimit exceeded for step 2954; vmax = 83.7246443
>> vlimit exceeded for step 2955; vmax = 24.2972967
>> vlimit exceeded for step 2956; vmax = 24.2297156
>> vlimit exceeded for step 2957; vmax = 53.5436793
>> vlimit exceeded for step 2958; vmax = 90.1117185
>> vlimit exceeded for step 2959; vmax = 25.5227395
>>
>> NSTEP = 2960 TIME(PS) = 2.960 TEMP(K) = 3788.56 PRESS = 0.0
>> Etot = 25434.9691 EKtot = 17413.6400 EPtot = 8021.3291
>> BOND = 5230.0697 ANGLE = 3956.3596 DIHED = 383.5925
>> 1-4 NB = 529.2674 1-4 EEL = 621.4541 VDWAALS = 1359.7907
>> EELEC = -8172.8876 EHBOND = 0.0000 RESTRAINT = 4113.6826
>> EAMBER (non-restraint) = 3907.6465
>> Ewald error estimate: 0.8659E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2960; vmax = 668.645447
>> vlimit exceeded for step 2961; vmax = 34.9105224
>> vlimit exceeded for step 2962; vmax = 247.968386
>> vlimit exceeded for step 2963; vmax = 95.1123144
>> vlimit exceeded for step 2964; vmax = 28.342968
>> vlimit exceeded for step 2965; vmax = 75.9766095
>> vlimit exceeded for step 2966; vmax = 100.694086
>> vlimit exceeded for step 2967; vmax = 30.0781866
>> vlimit exceeded for step 2968; vmax = 326.761297
>> vlimit exceeded for step 2969; vmax = 27.9540209
>>
>> NSTEP = 2970 TIME(PS) = 2.970 TEMP(K) = 4908.16 PRESS = 0.0
>> Etot = 31783.2008 EKtot = 22559.7319 EPtot = 9223.4688
>> BOND = 6159.3282 ANGLE = 4030.8784 DIHED = 357.5387
>> 1-4 NB = 724.2443 1-4 EEL = 604.7914 VDWAALS = 1466.7313
>> EELEC = -8129.4016 EHBOND = 0.0000 RESTRAINT = 4009.3580
>> EAMBER (non-restraint) = 5214.1108
>> Ewald error estimate: 0.9845E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2970; vmax = 46.3517114
>> vlimit exceeded for step 2971; vmax = 213.007051
>> vlimit exceeded for step 2972; vmax = 40.9047093
>> vlimit exceeded for step 2973; vmax = 281.031454
>> vlimit exceeded for step 2974; vmax = 240.540946
>> vlimit exceeded for step 2975; vmax = 26.7570893
>> vlimit exceeded for step 2976; vmax = 23.0002509
>> vlimit exceeded for step 2977; vmax = 163.089435
>> vlimit exceeded for step 2978; vmax = 22.0455361
>> vlimit exceeded for step 2979; vmax = 81.1666893
>>
>> NSTEP = 2980 TIME(PS) = 2.980 TEMP(K) = 4446.77 PRESS = 0.0
>> Etot = 30788.9301 EKtot = 20438.9986 EPtot = 10349.9315
>> BOND = 5760.9094 ANGLE = 4423.2195 DIHED = 346.6034
>> 1-4 NB = 1083.3579 1-4 EEL = 500.4690 VDWAALS = 1646.8818
>> EELEC = -8070.5356 EHBOND = 0.0000 RESTRAINT = 4659.0261
>> EAMBER (non-restraint) = 5690.9054
>> Ewald error estimate: 0.1488E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2980; vmax = 28.0499022
>> vlimit exceeded for step 2981; vmax = 89.4068473
>> vlimit exceeded for step 2982; vmax = 74.0959983
>> vlimit exceeded for step 2983; vmax = 771.681556
>> vlimit exceeded for step 2984; vmax = 26.2133124
>> vlimit exceeded for step 2985; vmax = 54.973874
>> vlimit exceeded for step 2986; vmax = 31.7247967
>> vlimit exceeded for step 2987; vmax = 23.9339876
>> vlimit exceeded for step 2988; vmax = 30.6334898
>> vlimit exceeded for step 2989; vmax = 26.7056927
>>
>> NSTEP = 2990 TIME(PS) = 2.990 TEMP(K) = 4734.90 PRESS = 0.0
>> Etot = 30885.1615 EKtot = 21763.3900 EPtot = 9121.7715
>> BOND = 5168.0467 ANGLE = 4405.5444 DIHED = 345.0191
>> 1-4 NB = 470.2014 1-4 EEL = 516.8456 VDWAALS = 1369.4428
>> EELEC = -8086.2661 EHBOND = 0.0000 RESTRAINT = 4932.9375
>> EAMBER (non-restraint) = 4188.8340
>> Ewald error estimate: 0.3331E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 2990; vmax = 22.3135546
>> vlimit exceeded for step 2991; vmax = 8958.26536
>> vlimit exceeded for step 2992; vmax = 32.3236932
>> vlimit exceeded for step 2993; vmax = 24.2445193
>> vlimit exceeded for step 2994; vmax = 21.4443121
>> vlimit exceeded for step 2995; vmax = 127.823476
>> vlimit exceeded for step 2996; vmax = 28.7728324
>> vlimit exceeded for step 2997; vmax = 28.3596631
>> vlimit exceeded for step 2998; vmax = 37.8672422
>> vlimit exceeded for step 2999; vmax = 22.014512
>>check COM velocity, temp: 0.033788 1.72(Removed)
>>
>> NSTEP = 3000 TIME(PS) = 3.000 TEMP(K) = 4214.87 PRESS = 0.0
>> Etot = 29750.6133 EKtot = 19373.1073 EPtot = 10377.5060
>> BOND = 6338.7771 ANGLE = 3854.6516 DIHED = 382.6916
>> 1-4 NB = 422.7544 1-4 EEL = 549.1167 VDWAALS = 1292.1093
>> EELEC = -8107.8917 EHBOND = 0.0000 RESTRAINT = 5645.2971
>> EAMBER (non-restraint) = 4732.2089
>> Ewald error estimate: 0.5641E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3000; vmax = 21.0500422
>> vlimit exceeded for step 3001; vmax = 31.5132675
>> vlimit exceeded for step 3002; vmax = 28.1191286
>> vlimit exceeded for step 3003; vmax = 245.348346
>> vlimit exceeded for step 3004; vmax = 201.162716
>> vlimit exceeded for step 3005; vmax = 67.2033517
>> vlimit exceeded for step 3006; vmax = 62.6339069
>> vlimit exceeded for step 3007; vmax = 29.5100176
>> vlimit exceeded for step 3008; vmax = 23.5709622
>> vlimit exceeded for step 3009; vmax = 63.2254612
>>
>> NSTEP = 3010 TIME(PS) = 3.010 TEMP(K) = 4398.87 PRESS = 0.0
>> Etot = 29548.1373 EKtot = 20218.8642 EPtot = 9329.2731
>> BOND = 5010.4684 ANGLE = 3616.5632 DIHED = 352.3461
>> 1-4 NB = 689.1264 1-4 EEL = 539.6817 VDWAALS = 1436.2700
>> EELEC = -8097.4619 EHBOND = 0.0000 RESTRAINT = 5782.2792
>> EAMBER (non-restraint) = 3546.9939
>> Ewald error estimate: 0.1411E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3010; vmax = 26.0784129
>> vlimit exceeded for step 3011; vmax = 65.5011389
>> vlimit exceeded for step 3012; vmax = 29.8203439
>> vlimit exceeded for step 3013; vmax = 22.0754286
>> vlimit exceeded for step 3014; vmax = 456.36797
>> vlimit exceeded for step 3015; vmax = 55.7629023
>> vlimit exceeded for step 3016; vmax = 66.1528096
>> vlimit exceeded for step 3017; vmax = 242.367658
>> vlimit exceeded for step 3018; vmax = 32.0941625
>> vlimit exceeded for step 3019; vmax = 22.3567029
>>
>> NSTEP = 3020 TIME(PS) = 3.020 TEMP(K) = 4061.85 PRESS = 0.0
>> Etot = 28896.9398 EKtot = 18669.7968 EPtot = 10227.1430
>> BOND = 6077.3419 ANGLE = 3932.3275 DIHED = 392.4515
>> 1-4 NB = 374.2736 1-4 EEL = 581.5413 VDWAALS = 1645.5344
>> EELEC = -8147.7789 EHBOND = 0.0000 RESTRAINT = 5371.4517
>> EAMBER (non-restraint) = 4855.6912
>> Ewald error estimate: 0.2933E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3020; vmax = 164.019654
>> vlimit exceeded for step 3021; vmax = 30.8512573
>> vlimit exceeded for step 3022; vmax = 79.1622485
>> vlimit exceeded for step 3023; vmax = 69.2632977
>> vlimit exceeded for step 3024; vmax = 49.4926487
>> vlimit exceeded for step 3025; vmax = 41.3015094
>> vlimit exceeded for step 3026; vmax = 30.8697991
>> vlimit exceeded for step 3027; vmax = 35.3382537
>> vlimit exceeded for step 3028; vmax = 23.3455172
>> vlimit exceeded for step 3029; vmax = 25.416687
>>
>> NSTEP = 3030 TIME(PS) = 3.030 TEMP(K) = 4421.34 PRESS = 0.0
>> Etot = 27973.5358 EKtot = 20322.1468 EPtot = 7651.3890
>> BOND = 4485.7901 ANGLE = 3378.7771 DIHED = 413.9643
>> 1-4 NB = 501.4103 1-4 EEL = 627.0038 VDWAALS = 1398.6276
>> EELEC = -8122.1578 EHBOND = 0.0000 RESTRAINT = 4967.9738
>> EAMBER (non-restraint) = 2683.4152
>> Ewald error estimate: 0.2986E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3030; vmax = 22.5605308
>> vlimit exceeded for step 3031; vmax = 430.063151
>> vlimit exceeded for step 3032; vmax = 29.5440992
>> vlimit exceeded for step 3033; vmax = 40.5070489
>> vlimit exceeded for step 3034; vmax = 44.897385
>> vlimit exceeded for step 3035; vmax = 132.708578
>> vlimit exceeded for step 3036; vmax = 299.196738
>> vlimit exceeded for step 3037; vmax = 25.3617359
>> vlimit exceeded for step 3038; vmax = 21.8214288
>> vlimit exceeded for step 3039; vmax = 21.357315
>>
>> NSTEP = 3040 TIME(PS) = 3.040 TEMP(K) = 5737.38 PRESS = 0.0
>> Etot = 37313.2631 EKtot = 26371.1567 EPtot = 10942.1064
>> BOND = 6893.0703 ANGLE = 4117.5299 DIHED = 363.0644
>> 1-4 NB = 674.1312 1-4 EEL = 549.6641 VDWAALS = 1218.7067
>> EELEC = -8080.2462 EHBOND = 0.0000 RESTRAINT = 5206.1859
>> EAMBER (non-restraint) = 5735.9205
>> Ewald error estimate: 0.2493E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3040; vmax = 24.8750049
>> vlimit exceeded for step 3041; vmax = 25.8349863
>> vlimit exceeded for step 3043; vmax = 22.8659984
>> vlimit exceeded for step 3044; vmax = 36.9006424
>> vlimit exceeded for step 3045; vmax = 25.0402322
>> vlimit exceeded for step 3046; vmax = 25.9342204
>> vlimit exceeded for step 3047; vmax = 34.2238747
>> vlimit exceeded for step 3048; vmax = 24.7861196
>> vlimit exceeded for step 3049; vmax = 34.9621211
>>
>> NSTEP = 3050 TIME(PS) = 3.050 TEMP(K) = 4974.34 PRESS = 0.0
>> Etot = 36279.2939 EKtot = 22863.9100 EPtot = 13415.3839
>> BOND = 8468.5132 ANGLE = 3945.5320 DIHED = 329.1633
>> 1-4 NB = 697.7365 1-4 EEL = 537.5380 VDWAALS = 1240.5978
>> EELEC = -8047.6362 EHBOND = 0.0000 RESTRAINT = 6243.9394
>> EAMBER (non-restraint) = 7171.4445
>> Ewald error estimate: 0.2624E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3050; vmax = 24.0306215
>> vlimit exceeded for step 3051; vmax = 25.2097727
>> vlimit exceeded for step 3052; vmax = 26.9766515
>> vlimit exceeded for step 3053; vmax = 187.197251
>> vlimit exceeded for step 3054; vmax = 28.272947
>> vlimit exceeded for step 3055; vmax = 20.1844003
>> vlimit exceeded for step 3056; vmax = 29.741825
>> vlimit exceeded for step 3057; vmax = 31.3874542
>> vlimit exceeded for step 3058; vmax = 23.6843628
>> vlimit exceeded for step 3059; vmax = 23.4113574
>>
>> NSTEP = 3060 TIME(PS) = 3.060 TEMP(K) = 4897.37 PRESS = 0.0
>> Etot = 35590.7517 EKtot = 22510.1595 EPtot = 13080.5922
>> BOND = 8306.3273 ANGLE = 3754.5588 DIHED = 332.9566
>> 1-4 NB = 86.2186 1-4 EEL = 572.2127 VDWAALS = 1419.5683
>> EELEC = -8062.2434 EHBOND = 0.0000 RESTRAINT = 6670.9934
>> EAMBER (non-restraint) = 6409.5988
>> Ewald error estimate: 0.1275E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3060; vmax = 24.5066267
>> vlimit exceeded for step 3061; vmax = 20.8104782
>> vlimit exceeded for step 3062; vmax = 20.739663
>> vlimit exceeded for step 3063; vmax = 22.0220928
>> vlimit exceeded for step 3064; vmax = 44.6066707
>> vlimit exceeded for step 3065; vmax = 22.5587446
>> vlimit exceeded for step 3066; vmax = 35.4545736
>> vlimit exceeded for step 3067; vmax = 23.9599065
>> vlimit exceeded for step 3068; vmax = 22.4388303
>> vlimit exceeded for step 3069; vmax = 145.295545
>>
>> NSTEP = 3070 TIME(PS) = 3.070 TEMP(K) = 4714.51 PRESS = 0.0
>> Etot = 35310.1901 EKtot = 21669.6340 EPtot = 13640.5562
>> BOND = 6353.1357 ANGLE = 4846.5944 DIHED = 343.3660
>> 1-4 NB = 825.7728 1-4 EEL = 518.7026 VDWAALS = 2056.5763
>> EELEC = -8010.9389 EHBOND = 0.0000 RESTRAINT = 6707.3472
>> EAMBER (non-restraint) = 6933.2089
>> Ewald error estimate: 0.4390E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3070; vmax = 76.6967312
>> vlimit exceeded for step 3071; vmax = 318.653586
>> vlimit exceeded for step 3072; vmax = 31.4479203
>> vlimit exceeded for step 3073; vmax = 22.0509111
>> vlimit exceeded for step 3074; vmax = 2258.24301
>> vlimit exceeded for step 3075; vmax = 325.561324
>> vlimit exceeded for step 3076; vmax = 586.050129
>> vlimit exceeded for step 3077; vmax = 38.8261184
>> vlimit exceeded for step 3078; vmax = 39.4256252
>> vlimit exceeded for step 3079; vmax = 25.3414855
>>
>> NSTEP = 3080 TIME(PS) = 3.080 TEMP(K) = 6287.41 PRESS = 0.0
>> Etot = 42653.3805 EKtot = 28899.3035 EPtot = 13754.0771
>> BOND = 8149.2993 ANGLE = 4343.1794 DIHED = 366.0684
>> 1-4 NB = 380.9488 1-4 EEL = 523.3876 VDWAALS = 1561.9854
>> EELEC = -7987.5284 EHBOND = 0.0000 RESTRAINT = 6416.7366
>> EAMBER (non-restraint) = 7337.3405
>> Ewald error estimate: 0.2170E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3080; vmax = 23.79735
>> vlimit exceeded for step 3081; vmax = 59.9821769
>> vlimit exceeded for step 3082; vmax = 28.5392268
>> vlimit exceeded for step 3083; vmax = 21.197887
>> vlimit exceeded for step 3084; vmax = 26.0123332
>> vlimit exceeded for step 3085; vmax = 34.1302345
>> vlimit exceeded for step 3086; vmax = 20.880109
>> vlimit exceeded for step 3088; vmax = 34.1961628
>> vlimit exceeded for step 3089; vmax = 48.1875213
>>
>> NSTEP = 3090 TIME(PS) = 3.090 TEMP(K) = 5679.15 PRESS = 0.0
>> Etot = 41111.6076 EKtot = 26103.4826 EPtot = 15008.1250
>> BOND = 9003.3641 ANGLE = 4062.7238 DIHED = 360.0450
>> 1-4 NB = 905.2968 1-4 EEL = 516.6972 VDWAALS = 1449.0267
>> EELEC = -7954.9900 EHBOND = 0.0000 RESTRAINT = 6665.9614
>> EAMBER (non-restraint) = 8342.1636
>> Ewald error estimate: 0.8665E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3090; vmax = 1415.65318
>> vlimit exceeded for step 3091; vmax = 111170.012
>> vlimit exceeded for step 3092; vmax = 40.5105166
>> vlimit exceeded for step 3093; vmax = 68.5231948
>> vlimit exceeded for step 3094; vmax = 21.3783817
>> vlimit exceeded for step 3095; vmax = 182.351986
>> vlimit exceeded for step 3096; vmax = 65.7764891
>> vlimit exceeded for step 3097; vmax = 25.4248171
>> vlimit exceeded for step 3098; vmax = 26.9147802
>> vlimit exceeded for step 3099; vmax = 1150.16613
>>
>> NSTEP = 3100 TIME(PS) = 3.100 TEMP(K) = 5281.78 PRESS = 0.0
>> Etot = 44434.6352 EKtot = 24277.0570 EPtot = 20157.5782
>> BOND = 8947.2059 ANGLE = 4339.0159 DIHED = 366.5390
>> 1-4 NB = 5651.3806 1-4 EEL = 484.0748 VDWAALS = 1337.9596
>> EELEC = -7892.5825 EHBOND = 0.0000 RESTRAINT = 6923.9848
>> EAMBER (non-restraint) = 13233.5935
>> Ewald error estimate: 0.1337E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3100; vmax = 84.5600537
>> vlimit exceeded for step 3101; vmax = 28.8047363
>> vlimit exceeded for step 3102; vmax = 40.6535775
>> vlimit exceeded for step 3103; vmax = 26.773104
>> vlimit exceeded for step 3104; vmax = 50.1316562
>> vlimit exceeded for step 3105; vmax = 89.8478264
>> vlimit exceeded for step 3106; vmax = 30.2112123
>> vlimit exceeded for step 3107; vmax = 42.2005514
>> vlimit exceeded for step 3108; vmax = 34.4527581
>> vlimit exceeded for step 3109; vmax = 22.3408059
>>
>> NSTEP = 3110 TIME(PS) = 3.110 TEMP(K) = 5288.80 PRESS = 0.0
>> Etot = 36562.3658 EKtot = 24309.3213 EPtot = 12253.0444
>> BOND = 6868.1616 ANGLE = 4331.1263 DIHED = 368.8973
>> 1-4 NB = 484.5554 1-4 EEL = 614.8317 VDWAALS = 1404.1566
>> EELEC = -8023.3250 EHBOND = 0.0000 RESTRAINT = 6204.6405
>> EAMBER (non-restraint) = 6048.4039
>> Ewald error estimate: 0.1533E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3110; vmax = 61.1850944
>> vlimit exceeded for step 3111; vmax = 39.9132605
>> vlimit exceeded for step 3112; vmax = 29.5549767
>> vlimit exceeded for step 3113; vmax = 27.4344985
>> vlimit exceeded for step 3114; vmax = 28.9790695
>> vlimit exceeded for step 3115; vmax = 28.8105998
>> vlimit exceeded for step 3116; vmax = 30.6491546
>> vlimit exceeded for step 3117; vmax = 194.803641
>> vlimit exceeded for step 3118; vmax = 35.2672513
>> vlimit exceeded for step 3119; vmax = 24.8652344
>>
>> NSTEP = 3120 TIME(PS) = 3.120 TEMP(K) = 4609.08 PRESS = 0.0
>> Etot = 34057.2890 EKtot = 21185.0636 EPtot = 12872.2253
>> BOND = 7261.5048 ANGLE = 4543.3292 DIHED = 364.3166
>> 1-4 NB = 859.5647 1-4 EEL = 693.9347 VDWAALS = 1494.2456
>> EELEC = -8061.9593 EHBOND = 0.0000 RESTRAINT = 5717.2890
>> EAMBER (non-restraint) = 7154.9363
>> Ewald error estimate: 0.1074E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3120; vmax = 328.950775
>> vlimit exceeded for step 3121; vmax = 60.1076892
>> vlimit exceeded for step 3122; vmax = 44.873827
>> vlimit exceeded for step 3123; vmax = 24.5184839
>> vlimit exceeded for step 3124; vmax = 29.4807313
>> vlimit exceeded for step 3125; vmax = 29.4314626
>> vlimit exceeded for step 3126; vmax = 22.6254388
>> vlimit exceeded for step 3127; vmax = 252.180277
>> vlimit exceeded for step 3128; vmax = 27.3527873
>> vlimit exceeded for step 3129; vmax = 25.1481176
>>
>> NSTEP = 3130 TIME(PS) = 3.130 TEMP(K) = 5365.04 PRESS = 0.0
>> Etot = 33918.7959 EKtot = 24659.7159 EPtot = 9259.0800
>> BOND = 5085.8473 ANGLE = 4489.2618 DIHED = 346.6953
>> 1-4 NB = 700.6727 1-4 EEL = 579.2716 VDWAALS = 1410.4677
>> EELEC = -8017.9467 EHBOND = 0.0000 RESTRAINT = 4664.8102
>> EAMBER (non-restraint) = 4594.2698
>> Ewald error estimate: 0.3231E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3130; vmax = 60.3478533
>> vlimit exceeded for step 3131; vmax = 25.0466321
>> vlimit exceeded for step 3132; vmax = 22.7556195
>> vlimit exceeded for step 3133; vmax = 22.567632
>> vlimit exceeded for step 3134; vmax = 21.4853652
>> vlimit exceeded for step 3135; vmax = 21.6753266
>> vlimit exceeded for step 3136; vmax = 166.164566
>> vlimit exceeded for step 3137; vmax = 59.5571547
>> vlimit exceeded for step 3138; vmax = 27.9536519
>> vlimit exceeded for step 3139; vmax = 92.9651778
>>
>> NSTEP = 3140 TIME(PS) = 3.140 TEMP(K) = 5146.18 PRESS = 0.0
>> Etot = 33940.2370 EKtot = 23653.7510 EPtot = 10286.4860
>> BOND = 5301.4043 ANGLE = 3991.9597 DIHED = 392.3824
>> 1-4 NB = 603.3702 1-4 EEL = 518.5991 VDWAALS = 2335.8083
>> EELEC = -8011.3048 EHBOND = 0.0000 RESTRAINT = 5154.2668
>> EAMBER (non-restraint) = 5132.2192
>> Ewald error estimate: 0.4856E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3140; vmax = 24.0048432
>> vlimit exceeded for step 3141; vmax = 291.39382
>> vlimit exceeded for step 3142; vmax = 22.6766458
>> vlimit exceeded for step 3143; vmax = 23.1726644
>> vlimit exceeded for step 3144; vmax = 116.018828
>> vlimit exceeded for step 3145; vmax = 21.614385
>> vlimit exceeded for step 3146; vmax = 23.0327103
>> vlimit exceeded for step 3147; vmax = 526.07017
>> vlimit exceeded for step 3148; vmax = 55.0344496
>> vlimit exceeded for step 3149; vmax = 34.3017159
>>
>> NSTEP = 3150 TIME(PS) = 3.150 TEMP(K) = 4811.58 PRESS = 0.0
>> Etot = 36915.6688 EKtot = 22115.8306 EPtot = 14799.8382
>> BOND = 9513.0158 ANGLE = 4340.2019 DIHED = 345.3048
>> 1-4 NB = 308.5492 1-4 EEL = 530.8102 VDWAALS = 1296.2366
>> EELEC = -7952.1407 EHBOND = 0.0000 RESTRAINT = 6417.8604
>> EAMBER (non-restraint) = 8381.9778
>> Ewald error estimate: 0.5469E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3150; vmax = 23.6365851
>> vlimit exceeded for step 3151; vmax = 20.0302065
>> vlimit exceeded for step 3152; vmax = 21.9908969
>> vlimit exceeded for step 3153; vmax = 42.8353306
>> vlimit exceeded for step 3154; vmax = 21.8606528
>> vlimit exceeded for step 3155; vmax = 20.2469532
>> vlimit exceeded for step 3156; vmax = 20.8725214
>> vlimit exceeded for step 3157; vmax = 130.069796
>> vlimit exceeded for step 3158; vmax = 1590.02198
>> vlimit exceeded for step 3159; vmax = 38.3068492
>>
>> NSTEP = 3160 TIME(PS) = 3.160 TEMP(K) = 5294.83 PRESS = 0.0
>> Etot = 36448.2362 EKtot = 24337.0383 EPtot = 12111.1980
>> BOND = 6632.6404 ANGLE = 3949.7886 DIHED = 327.3740
>> 1-4 NB = 298.9098 1-4 EEL = 499.0563 VDWAALS = 1623.6353
>> EELEC = -7896.9777 EHBOND = 0.0000 RESTRAINT = 6676.7712
>> EAMBER (non-restraint) = 5434.4268
>> Ewald error estimate: 0.5349E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3160; vmax = 33.6126323
>> vlimit exceeded for step 3161; vmax = 32.0181783
>> vlimit exceeded for step 3162; vmax = 29.5135863
>> vlimit exceeded for step 3163; vmax = 85.4626506
>> vlimit exceeded for step 3164; vmax = 71.7258442
>> vlimit exceeded for step 3165; vmax = 61.9006574
>> vlimit exceeded for step 3166; vmax = 83.8304117
>> vlimit exceeded for step 3167; vmax = 42.3992512
>> vlimit exceeded for step 3168; vmax = 28.1608052
>> vlimit exceeded for step 3169; vmax = 42.4832939
>>
>> NSTEP = 3170 TIME(PS) = 3.170 TEMP(K) = 4963.45 PRESS = 0.0
>> Etot = 35471.9339 EKtot = 22813.8840 EPtot = 12658.0498
>> BOND = 6371.8276 ANGLE = 4126.0985 DIHED = 397.2780
>> 1-4 NB = 709.4979 1-4 EEL = 529.5340 VDWAALS = 1556.5205
>> EELEC = -7923.4535 EHBOND = 0.0000 RESTRAINT = 6890.7467
>> EAMBER (non-restraint) = 5767.3031
>> Ewald error estimate: 0.1693E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3170; vmax = 20.7454797
>> vlimit exceeded for step 3171; vmax = 27.1521951
>> vlimit exceeded for step 3172; vmax = 23.4015037
>> vlimit exceeded for step 3173; vmax = 24.9665989
>> vlimit exceeded for step 3174; vmax = 33.3003808
>> vlimit exceeded for step 3175; vmax = 23.3824341
>> vlimit exceeded for step 3176; vmax = 29.4537467
>> vlimit exceeded for step 3177; vmax = 22.4017657
>> vlimit exceeded for step 3178; vmax = 45.3280754
>> vlimit exceeded for step 3179; vmax = 24.202489
>>
>> NSTEP = 3180 TIME(PS) = 3.180 TEMP(K) = 4475.73 PRESS = 0.0
>> Etot = 33330.9380 EKtot = 20572.1536 EPtot = 12758.7844
>> BOND = 6223.3219 ANGLE = 4331.0596 DIHED = 354.7692
>> 1-4 NB = 653.1180 1-4 EEL = 580.3888 VDWAALS = 1882.4916
>> EELEC = -7949.5547 EHBOND = 0.0000 RESTRAINT = 6683.1901
>> EAMBER (non-restraint) = 6075.5943
>> Ewald error estimate: 0.2056E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3180; vmax = 23.4772914
>> vlimit exceeded for step 3181; vmax = 60.3951782
>> vlimit exceeded for step 3182; vmax = 30.488977
>> vlimit exceeded for step 3183; vmax = 44.034882
>> vlimit exceeded for step 3184; vmax = 29.1572272
>> vlimit exceeded for step 3185; vmax = 109.173889
>> vlimit exceeded for step 3186; vmax = 28.97545
>> vlimit exceeded for step 3187; vmax = 25.9964193
>> vlimit exceeded for step 3188; vmax = 49.8918224
>> vlimit exceeded for step 3189; vmax = 24.1539204
>>
>> NSTEP = 3190 TIME(PS) = 3.190 TEMP(K) = 4671.07 PRESS = 0.0
>> Etot = 33160.9100 EKtot = 21470.0034 EPtot = 11690.9066
>> BOND = 6742.9928 ANGLE = 3771.2455 DIHED = 409.6138
>> 1-4 NB = 623.5881 1-4 EEL = 570.0186 VDWAALS = 1617.0962
>> EELEC = -7897.7646 EHBOND = 0.0000 RESTRAINT = 5854.1164
>> EAMBER (non-restraint) = 5836.7902
>> Ewald error estimate: 0.2616E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3190; vmax = 22.9845188
>> vlimit exceeded for step 3191; vmax = 27.8570573
>> vlimit exceeded for step 3192; vmax = 68.1984039
>> vlimit exceeded for step 3193; vmax = 43.5577191
>> vlimit exceeded for step 3194; vmax = 55.9441146
>> vlimit exceeded for step 3195; vmax = 22.9002502
>> vlimit exceeded for step 3196; vmax = 30.4258198
>> vlimit exceeded for step 3197; vmax = 21.9783074
>> vlimit exceeded for step 3198; vmax = 22.3992977
>> vlimit exceeded for step 3199; vmax = 21.954691
>>
>> NSTEP = 3200 TIME(PS) = 3.200 TEMP(K) = 4702.86 PRESS = 0.0
>> Etot = 31222.7219 EKtot = 21616.0993 EPtot = 9606.6226
>> BOND = 5354.2215 ANGLE = 4498.6407 DIHED = 399.7599
>> 1-4 NB = 550.1600 1-4 EEL = 555.5137 VDWAALS = 1108.0385
>> EELEC = -7877.3528 EHBOND = 0.0000 RESTRAINT = 5017.6410
>> EAMBER (non-restraint) = 4588.9816
>> Ewald error estimate: 0.1586E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3200; vmax = 20.8500128
>> vlimit exceeded for step 3201; vmax = 146.08784
>> vlimit exceeded for step 3202; vmax = 63.5012276
>> vlimit exceeded for step 3203; vmax = 49.5108008
>> vlimit exceeded for step 3204; vmax = 45.1769895
>> vlimit exceeded for step 3205; vmax = 612.622869
>> vlimit exceeded for step 3206; vmax = 9693.36878
>> vlimit exceeded for step 3207; vmax = 25.277758
>> vlimit exceeded for step 3208; vmax = 150.515468
>> vlimit exceeded for step 3209; vmax = 1373.75958
>>
>> NSTEP = 3210 TIME(PS) = 3.210 TEMP(K) = 5965.22 PRESS = 0.0
>> Etot = 46927.6490 EKtot = 27418.3964 EPtot = 19509.2526
>> BOND = 8132.1834 ANGLE = 4434.3735 DIHED = 376.7384
>> 1-4 NB = 7264.5197 1-4 EEL = 614.9866 VDWAALS = 1863.6647
>> EELEC = -7838.0736 EHBOND = 0.0000 RESTRAINT = 4660.8599
>> EAMBER (non-restraint) = 14848.3927
>> Ewald error estimate: 0.5968E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3210; vmax = 33.766774
>> vlimit exceeded for step 3211; vmax = 24.7494275
>> vlimit exceeded for step 3212; vmax = 534.908835
>> vlimit exceeded for step 3213; vmax = 33.7398596
>> vlimit exceeded for step 3214; vmax = 23.2040546
>> vlimit exceeded for step 3215; vmax = 25.5699304
>> vlimit exceeded for step 3216; vmax = 38.2952999
>> vlimit exceeded for step 3217; vmax = 28.4176377
>> vlimit exceeded for step 3218; vmax = 20.8271752
>> vlimit exceeded for step 3219; vmax = 135.974935
>>
>> NSTEP = 3220 TIME(PS) = 3.220 TEMP(K) = 4983.15 PRESS = 0.0
>> Etot = 39925.3954 EKtot = 22904.4127 EPtot = 17020.9827
>> BOND = 11232.8025 ANGLE = 4378.3485 DIHED = 367.8722
>> 1-4 NB = 1118.5209 1-4 EEL = 554.4795 VDWAALS = 1067.0603
>> EELEC = -7745.4099 EHBOND = 0.0000 RESTRAINT = 6047.3089
>> EAMBER (non-restraint) = 10973.6739
>> Ewald error estimate: 0.5910E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3220; vmax = 49.2347423
>> vlimit exceeded for step 3221; vmax = 23.3039145
>> vlimit exceeded for step 3222; vmax = 22.1842939
>> vlimit exceeded for step 3223; vmax = 6964.81431
>> vlimit exceeded for step 3224; vmax = 257.590014
>> vlimit exceeded for step 3225; vmax = 194.888435
>> vlimit exceeded for step 3226; vmax = 2046.99847
>> vlimit exceeded for step 3227; vmax = 47.2128231
>> vlimit exceeded for step 3228; vmax = 1149.43122
>> vlimit exceeded for step 3229; vmax = 28.015192
>>
>> NSTEP = 3230 TIME(PS) = 3.230 TEMP(K) = 5903.96 PRESS = 0.0
>> Etot = 42285.9644 EKtot = 27136.7927 EPtot = 15149.1717
>> BOND = 9693.7345 ANGLE = 4550.1386 DIHED = 382.7181
>> 1-4 NB = 418.7339 1-4 EEL = 471.7173 VDWAALS = 1145.0842
>> EELEC = -7667.8283 EHBOND = 0.0000 RESTRAINT = 6154.8734
>> EAMBER (non-restraint) = 8994.2982
>> Ewald error estimate: 0.3186E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3230; vmax = 20.3338757
>> vlimit exceeded for step 3231; vmax = 22.4170781
>> vlimit exceeded for step 3232; vmax = 21.3687166
>> vlimit exceeded for step 3233; vmax = 22.2290052
>> vlimit exceeded for step 3234; vmax = 98.0683917
>> vlimit exceeded for step 3235; vmax = 30.1955974
>> vlimit exceeded for step 3236; vmax = 32.1723574
>> vlimit exceeded for step 3237; vmax = 26.2744863
>> vlimit exceeded for step 3238; vmax = 119.820922
>> vlimit exceeded for step 3239; vmax = 27.5194
>>
>> NSTEP = 3240 TIME(PS) = 3.240 TEMP(K) = 5987.03 PRESS = 0.0
>> Etot = 41536.9141 EKtot = 27518.6508 EPtot = 14018.2634
>> BOND = 8063.6161 ANGLE = 4141.0245 DIHED = 348.1782
>> 1-4 NB = 272.9794 1-4 EEL = 579.2509 VDWAALS = 2106.4206
>> EELEC = -7702.7323 EHBOND = 0.0000 RESTRAINT = 6209.5260
>> EAMBER (non-restraint) = 7808.7374
>> Ewald error estimate: 0.2410E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3240; vmax = 37.4752977
>> vlimit exceeded for step 3241; vmax = 89.7897005
>> vlimit exceeded for step 3242; vmax = 1128.81338
>> vlimit exceeded for step 3243; vmax = 287.649706
>> vlimit exceeded for step 3244; vmax = 106.264272
>> vlimit exceeded for step 3245; vmax = 145.232354
>> vlimit exceeded for step 3246; vmax = 28.3927094
>> vlimit exceeded for step 3247; vmax = 63.5503179
>> vlimit exceeded for step 3248; vmax = 39.4570105
>> vlimit exceeded for step 3249; vmax = 196.518322
>>
>> NSTEP = 3250 TIME(PS) = 3.250 TEMP(K) = 7410.07 PRESS = 0.0
>> Etot = 49323.7120 EKtot = 34059.4442 EPtot = 15264.2677
>> BOND = 8752.7778 ANGLE = 4518.8179 DIHED = 374.2566
>> 1-4 NB = 1760.5624 1-4 EEL = 571.0899 VDWAALS = 1456.5842
>> EELEC = -7668.5773 EHBOND = 0.0000 RESTRAINT = 5498.7561
>> EAMBER (non-restraint) = 9765.5116
>> Ewald error estimate: 0.8050E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3250; vmax = 2091.88839
>> vlimit exceeded for step 3251; vmax = 27.0247698
>> vlimit exceeded for step 3252; vmax = 145.870634
>> vlimit exceeded for step 3253; vmax = 47.6026504
>> vlimit exceeded for step 3254; vmax = 33.097078
>> vlimit exceeded for step 3255; vmax = 27.0020849
>> vlimit exceeded for step 3256; vmax = 24.0972719
>> vlimit exceeded for step 3257; vmax = 80.8429058
>> vlimit exceeded for step 3258; vmax = 25.4097494
>> vlimit exceeded for step 3259; vmax = 502.690868
>>
>> NSTEP = 3260 TIME(PS) = 3.260 TEMP(K) = 6285.09 PRESS = 0.0
>> Etot = 50747.6927 EKtot = 28888.6069 EPtot = 21859.0858
>> BOND = 12536.5563 ANGLE = 4583.9194 DIHED = 379.7490
>> 1-4 NB = 3858.5662 1-4 EEL = 535.5487 VDWAALS = 1962.3915
>> EELEC = -7640.4770 EHBOND = 0.0000 RESTRAINT = 5642.8317
>> EAMBER (non-restraint) = 16216.2541
>> Ewald error estimate: 0.1863E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3260; vmax = 33.1702799
>> vlimit exceeded for step 3261; vmax = 60.177878
>> vlimit exceeded for step 3262; vmax = 54.3466543
>> vlimit exceeded for step 3263; vmax = 108.739994
>> vlimit exceeded for step 3264; vmax = 96.7260336
>> vlimit exceeded for step 3265; vmax = 43.4474263
>> vlimit exceeded for step 3266; vmax = 54.7457927
>> vlimit exceeded for step 3267; vmax = 24.8500085
>> vlimit exceeded for step 3268; vmax = 100.122055
>> vlimit exceeded for step 3269; vmax = 26.8969529
>>
>> NSTEP = 3270 TIME(PS) = 3.270 TEMP(K) = 5631.91 PRESS = 0.0
>> Etot = 45722.2833 EKtot = 25886.3729 EPtot = 19835.9105
>> BOND = 13722.1358 ANGLE = 4760.6204 DIHED = 375.6265
>> 1-4 NB = 986.5389 1-4 EEL = 543.6227 VDWAALS = 1373.7202
>> EELEC = -7593.3231 EHBOND = 0.0000 RESTRAINT = 5666.9691
>> EAMBER (non-restraint) = 14168.9414
>> Ewald error estimate: 0.3532E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3270; vmax = 25.0014982
>> vlimit exceeded for step 3271; vmax = 32.3164684
>> vlimit exceeded for step 3272; vmax = 23.3136572
>> vlimit exceeded for step 3273; vmax = 22.4059649
>> vlimit exceeded for step 3274; vmax = 23.7615339
>> vlimit exceeded for step 3275; vmax = 20.8327988
>> vlimit exceeded for step 3276; vmax = 24.6063732
>> vlimit exceeded for step 3277; vmax = 45.0948198
>> vlimit exceeded for step 3278; vmax = 29.3342526
>> vlimit exceeded for step 3279; vmax = 71.730197
>>
>> NSTEP = 3280 TIME(PS) = 3.280 TEMP(K) = 6812.69 PRESS = 0.0
>> Etot = 47788.5709 EKtot = 31313.6543 EPtot = 16474.9166
>> BOND = 9351.3339 ANGLE = 4669.6186 DIHED = 343.0545
>> 1-4 NB = 1635.1615 1-4 EEL = 568.4658 VDWAALS = 1539.5066
>> EELEC = -7675.5679 EHBOND = 0.0000 RESTRAINT = 6043.3436
>> EAMBER (non-restraint) = 10431.5729
>> Ewald error estimate: 0.2680E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3280; vmax = 33.6933902
>> vlimit exceeded for step 3281; vmax = 67.4598532
>> vlimit exceeded for step 3282; vmax = 25.0617672
>> vlimit exceeded for step 3283; vmax = 109.729169
>> vlimit exceeded for step 3284; vmax = 34.5255473
>> vlimit exceeded for step 3285; vmax = 24.7837837
>> vlimit exceeded for step 3286; vmax = 27.3089006
>> vlimit exceeded for step 3287; vmax = 23.4717864
>> vlimit exceeded for step 3288; vmax = 340.940282
>> vlimit exceeded for step 3289; vmax = 25.5201986
>>
>> NSTEP = 3290 TIME(PS) = 3.290 TEMP(K) = 6313.34 PRESS = 0.0
>> Etot = 45404.4938 EKtot = 29018.4692 EPtot = 16386.0247
>> BOND = 10515.4050 ANGLE = 4297.5239 DIHED = 354.6157
>> 1-4 NB = 482.9787 1-4 EEL = 524.2934 VDWAALS = 1459.1797
>> EELEC = -7636.1340 EHBOND = 0.0000 RESTRAINT = 6388.1624
>> EAMBER (non-restraint) = 9997.8623
>> Ewald error estimate: 0.2151E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3290; vmax = 26651.389
>> vlimit exceeded for step 3291; vmax = 85.9636017
>> vlimit exceeded for step 3292; vmax = 59.459976
>> vlimit exceeded for step 3293; vmax = 24.4335483
>> vlimit exceeded for step 3294; vmax = 52.905371
>> vlimit exceeded for step 3295; vmax = 75.1251129
>> vlimit exceeded for step 3296; vmax = 32.0713585
>> vlimit exceeded for step 3297; vmax = 41.5983049
>> vlimit exceeded for step 3298; vmax = 28.5969323
>> vlimit exceeded for step 3299; vmax = 56.8754472
>>
>> NSTEP = 3300 TIME(PS) = 3.300 TEMP(K) = 6303.07 PRESS = 0.0
>> Etot = 43888.3932 EKtot = 28971.2576 EPtot = 14917.1355
>> BOND = 8571.1638 ANGLE = 4574.4374 DIHED = 375.1626
>> 1-4 NB = 1054.9986 1-4 EEL = 528.9192 VDWAALS = 1361.7607
>> EELEC = -7655.0941 EHBOND = 0.0000 RESTRAINT = 6105.7872
>> EAMBER (non-restraint) = 8811.3483
>> Ewald error estimate: 0.4568E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3300; vmax = 24.5461868
>> vlimit exceeded for step 3301; vmax = 26.3093163
>> vlimit exceeded for step 3302; vmax = 25.90248
>> vlimit exceeded for step 3303; vmax = 52.7719597
>> vlimit exceeded for step 3304; vmax = 57.0819202
>> vlimit exceeded for step 3305; vmax = 24.3627791
>> vlimit exceeded for step 3306; vmax = 26.0631301
>> vlimit exceeded for step 3307; vmax = 20.9449129
>> vlimit exceeded for step 3308; vmax = 26.9885776
>> vlimit exceeded for step 3309; vmax = 23.5040088
>>
>> NSTEP = 3310 TIME(PS) = 3.310 TEMP(K) = 6183.98 PRESS = 0.0
>> Etot = 41601.9552 EKtot = 28423.9056 EPtot = 13178.0497
>> BOND = 7615.8376 ANGLE = 4076.9266 DIHED = 331.9374
>> 1-4 NB = 252.4903 1-4 EEL = 523.9753 VDWAALS = 1393.0864
>> EELEC = -7577.2101 EHBOND = 0.0000 RESTRAINT = 6561.0063
>> EAMBER (non-restraint) = 6617.0434
>> Ewald error estimate: 0.1750E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3310; vmax = 26.9744776
>> vlimit exceeded for step 3311; vmax = 22.7786285
>> vlimit exceeded for step 3312; vmax = 22.6869517
>> vlimit exceeded for step 3313; vmax = 46.4307032
>> vlimit exceeded for step 3314; vmax = 21.351108
>> vlimit exceeded for step 3315; vmax = 30.5520499
>> vlimit exceeded for step 3316; vmax = 22.0923657
>> vlimit exceeded for step 3318; vmax = 38.6427546
>> vlimit exceeded for step 3319; vmax = 26.3486519
>>
>> NSTEP = 3320 TIME(PS) = 3.320 TEMP(K) = 5966.96 PRESS = 0.0
>> Etot = 40995.0387 EKtot = 27426.3771 EPtot = 13568.6616
>> BOND = 7906.4418 ANGLE = 3791.7805 DIHED = 325.0202
>> 1-4 NB = 334.8406 1-4 EEL = 522.0846 VDWAALS = 1662.5961
>> EELEC = -7530.6446 EHBOND = 0.0000 RESTRAINT = 6556.5424
>> EAMBER (non-restraint) = 7012.1192
>> Ewald error estimate: 0.1864E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3320; vmax = 29.5940114
>> vlimit exceeded for step 3321; vmax = 31.1693856
>> vlimit exceeded for step 3322; vmax = 20.9062518
>> vlimit exceeded for step 3323; vmax = 31.0398441
>> vlimit exceeded for step 3324; vmax = 22.3715715
>> vlimit exceeded for step 3325; vmax = 39.2913883
>> vlimit exceeded for step 3326; vmax = 72.236664
>> vlimit exceeded for step 3327; vmax = 24.9071286
>> vlimit exceeded for step 3328; vmax = 42.32421
>> vlimit exceeded for step 3329; vmax = 378.933481
>>
>> NSTEP = 3330 TIME(PS) = 3.330 TEMP(K) = 5933.74 PRESS = 0.0
>> Etot = 42568.4768 EKtot = 27273.7058 EPtot = 15294.7711
>> BOND = 5692.0423 ANGLE = 4891.1082 DIHED = 361.4237
>> 1-4 NB = 3376.2969 1-4 EEL = 548.1686 VDWAALS = 1292.7519
>> EELEC = -7571.4245 EHBOND = 0.0000 RESTRAINT = 6704.4040
>> EAMBER (non-restraint) = 8590.3671
>> Ewald error estimate: 0.6926E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3330; vmax = 90.7368968
>> vlimit exceeded for step 3331; vmax = 254.378781
>> vlimit exceeded for step 3332; vmax = 58.192548
>> vlimit exceeded for step 3333; vmax = 24.057656
>> vlimit exceeded for step 3334; vmax = 27.6788216
>> vlimit exceeded for step 3335; vmax = 23.2095232
>> vlimit exceeded for step 3336; vmax = 44.635989
>> vlimit exceeded for step 3337; vmax = 147.994284
>> vlimit exceeded for step 3338; vmax = 41.3801721
>> vlimit exceeded for step 3339; vmax = 73.9470362
>>
>> NSTEP = 3340 TIME(PS) = 3.340 TEMP(K) = 6143.79 PRESS = 0.0
>> Etot = 43287.8955 EKtot = 28239.1805 EPtot = 15048.7150
>> BOND = 8168.4064 ANGLE = 4214.4568 DIHED = 391.5205
>> 1-4 NB = 1416.8055 1-4 EEL = 591.6770 VDWAALS = 1487.2276
>> EELEC = -7541.1810 EHBOND = 0.0000 RESTRAINT = 6319.8021
>> EAMBER (non-restraint) = 8728.9129
>> Ewald error estimate: 0.9881E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3340; vmax = 33.9863716
>> vlimit exceeded for step 3341; vmax = 20.2496102
>> vlimit exceeded for step 3342; vmax = 27.1784459
>> vlimit exceeded for step 3343; vmax = 163.639239
>> vlimit exceeded for step 3344; vmax = 56.4800733
>> vlimit exceeded for step 3345; vmax = 47.3125942
>> vlimit exceeded for step 3346; vmax = 22.2981677
>> vlimit exceeded for step 3347; vmax = 59.7905657
>> vlimit exceeded for step 3348; vmax = 36.9709894
>> vlimit exceeded for step 3349; vmax = 72.4627066
>>
>> NSTEP = 3350 TIME(PS) = 3.350 TEMP(K) = 5695.38 PRESS = 0.0
>> Etot = 41160.2108 EKtot = 26178.0842 EPtot = 14982.1266
>> BOND = 8217.4494 ANGLE = 3997.1514 DIHED = 331.5508
>> 1-4 NB = 1439.8085 1-4 EEL = 656.7680 VDWAALS = 1604.7341
>> EELEC = -7556.1293 EHBOND = 0.0000 RESTRAINT = 6290.7937
>> EAMBER (non-restraint) = 8691.3329
>> Ewald error estimate: 0.4533E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3350; vmax = 29.1303972
>> vlimit exceeded for step 3351; vmax = 24.0608472
>> vlimit exceeded for step 3352; vmax = 63.4573743
>> vlimit exceeded for step 3353; vmax = 27.7733778
>> vlimit exceeded for step 3354; vmax = 32.9907601
>> vlimit exceeded for step 3355; vmax = 51.9056288
>> vlimit exceeded for step 3356; vmax = 30.4428397
>> vlimit exceeded for step 3357; vmax = 263.079638
>> vlimit exceeded for step 3358; vmax = 24.2765414
>> vlimit exceeded for step 3359; vmax = 22.8407194
>>
>> NSTEP = 3360 TIME(PS) = 3.360 TEMP(K) = 5568.98 PRESS = 0.0
>> Etot = 40515.9561 EKtot = 25597.1000 EPtot = 14918.8561
>> BOND = 6839.8163 ANGLE = 4079.6248 DIHED = 321.6384
>> 1-4 NB = 1241.0260 1-4 EEL = 622.8797 VDWAALS = 2079.8451
>> EELEC = -7523.1390 EHBOND = 0.0000 RESTRAINT = 7257.1649
>> EAMBER (non-restraint) = 7661.6913
>> Ewald error estimate: 0.5380E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3360; vmax = 100.817722
>> vlimit exceeded for step 3361; vmax = 26.2481998
>> vlimit exceeded for step 3362; vmax = 23.3447846
>> vlimit exceeded for step 3363; vmax = 25.3310172
>> vlimit exceeded for step 3364; vmax = 27.8072055
>> vlimit exceeded for step 3365; vmax = 22.2331213
>> vlimit exceeded for step 3366; vmax = 21.765043
>> vlimit exceeded for step 3367; vmax = 101.169979
>> vlimit exceeded for step 3368; vmax = 22.5034219
>> vlimit exceeded for step 3369; vmax = 33.2962321
>>
>> NSTEP = 3370 TIME(PS) = 3.370 TEMP(K) = 5625.58 PRESS = 0.0
>> Etot = 40345.5678 EKtot = 25857.2790 EPtot = 14488.2888
>> BOND = 6664.2136 ANGLE = 4584.7135 DIHED = 372.2677
>> 1-4 NB = 1054.8158 1-4 EEL = 606.8571 VDWAALS = 1272.1308
>> EELEC = -7535.5079 EHBOND = 0.0000 RESTRAINT = 7468.7982
>> EAMBER (non-restraint) = 7019.4906
>> Ewald error estimate: 0.3057E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3370; vmax = 23.4174952
>> vlimit exceeded for step 3371; vmax = 22.0785305
>> vlimit exceeded for step 3372; vmax = 25.269618
>> vlimit exceeded for step 3373; vmax = 24.9551359
>> vlimit exceeded for step 3374; vmax = 71.8569944
>> vlimit exceeded for step 3375; vmax = 36.8922943
>> vlimit exceeded for step 3376; vmax = 24.8944591
>> vlimit exceeded for step 3377; vmax = 23.8203859
>> vlimit exceeded for step 3378; vmax = 371.697695
>> vlimit exceeded for step 3379; vmax = 34.9085364
>>
>> NSTEP = 3380 TIME(PS) = 3.380 TEMP(K) = 5578.33 PRESS = 0.0
>> Etot = 41338.6384 EKtot = 25640.0740 EPtot = 15698.5644
>> BOND = 8029.1671 ANGLE = 4084.6771 DIHED = 371.5635
>> 1-4 NB = 638.4616 1-4 EEL = 599.4068 VDWAALS = 1305.0282
>> EELEC = -7437.9442 EHBOND = 0.0000 RESTRAINT = 8108.2044
>> EAMBER (non-restraint) = 7590.3600
>> Ewald error estimate: 0.2161E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3380; vmax = 56.4876552
>> vlimit exceeded for step 3381; vmax = 42.9655846
>> vlimit exceeded for step 3382; vmax = 26.0148557
>> vlimit exceeded for step 3383; vmax = 251.452217
>> vlimit exceeded for step 3384; vmax = 32.2672274
>> vlimit exceeded for step 3385; vmax = 92.6338249
>> vlimit exceeded for step 3386; vmax = 202.31545
>> vlimit exceeded for step 3387; vmax = 26.6655789
>> vlimit exceeded for step 3388; vmax = 51.3474172
>> vlimit exceeded for step 3389; vmax = 84.6163385
>>
>> NSTEP = 3390 TIME(PS) = 3.390 TEMP(K) = 5565.22 PRESS = 0.0
>> Etot = 41874.2220 EKtot = 25579.8129 EPtot = 16294.4091
>> BOND = 8497.7125 ANGLE = 4312.9524 DIHED = 309.6619
>> 1-4 NB = 1491.9264 1-4 EEL = 563.8758 VDWAALS = 939.7560
>> EELEC = -7370.7487 EHBOND = 0.0000 RESTRAINT = 7549.2727
>> EAMBER (non-restraint) = 8745.1364
>> Ewald error estimate: 0.3091E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3390; vmax = 47.342949
>> vlimit exceeded for step 3391; vmax = 31.0588276
>> vlimit exceeded for step 3392; vmax = 21.6105715
>> vlimit exceeded for step 3393; vmax = 55.7528533
>> vlimit exceeded for step 3394; vmax = 22.4596238
>> vlimit exceeded for step 3395; vmax = 484.963636
>> vlimit exceeded for step 3396; vmax = 26.3198991
>> vlimit exceeded for step 3397; vmax = 22.088408
>> vlimit exceeded for step 3398; vmax = 32.2421874
>> vlimit exceeded for step 3399; vmax = 90.4269246
>>
>> NSTEP = 3400 TIME(PS) = 3.400 TEMP(K) = 6072.94 PRESS = 0.0
>> Etot = 42939.1309 EKtot = 27913.4959 EPtot = 15025.6350
>> BOND = 7628.5158 ANGLE = 4005.3029 DIHED = 375.6334
>> 1-4 NB = 1531.5015 1-4 EEL = 573.4098 VDWAALS = 1315.4891
>> EELEC = -7321.3722 EHBOND = 0.0000 RESTRAINT = 6917.1547
>> EAMBER (non-restraint) = 8108.4803
>> Ewald error estimate: 0.2519E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3400; vmax = 174.959149
>> vlimit exceeded for step 3401; vmax = 57.2481509
>> vlimit exceeded for step 3402; vmax = 23.6265647
>> vlimit exceeded for step 3403; vmax = 463.782778
>> vlimit exceeded for step 3404; vmax = 29.6598985
>> vlimit exceeded for step 3405; vmax = 31.1170918
>> vlimit exceeded for step 3406; vmax = 66.3688269
>> vlimit exceeded for step 3407; vmax = 20.3282329
>> vlimit exceeded for step 3408; vmax = 601.691718
>> vlimit exceeded for step 3409; vmax = 37.7385036
>>
>> NSTEP = 3410 TIME(PS) = 3.410 TEMP(K) = 6155.24 PRESS = 0.0
>> Etot = 42501.4199 EKtot = 28291.7833 EPtot = 14209.6366
>> BOND = 8194.5235 ANGLE = 4326.6332 DIHED = 378.1987
>> 1-4 NB = 869.8407 1-4 EEL = 561.4041 VDWAALS = 971.7542
>> EELEC = -7322.8380 EHBOND = 0.0000 RESTRAINT = 6230.1202
>> EAMBER (non-restraint) = 7979.5164
>> Ewald error estimate: 0.1161E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3410; vmax = 27.1276381
>> vlimit exceeded for step 3411; vmax = 33.5510263
>> vlimit exceeded for step 3412; vmax = 22.794399
>> vlimit exceeded for step 3413; vmax = 73.8552232
>> vlimit exceeded for step 3414; vmax = 26.3220462
>> vlimit exceeded for step 3415; vmax = 67.1605923
>> vlimit exceeded for step 3416; vmax = 29.517478
>> vlimit exceeded for step 3417; vmax = 24.023913
>> vlimit exceeded for step 3418; vmax = 51.8886634
>> vlimit exceeded for step 3419; vmax = 1047.72916
>>
>> NSTEP = 3420 TIME(PS) = 3.420 TEMP(K) = 6272.87 PRESS = 0.0
>> Etot = 47902.8114 EKtot = 28832.4368 EPtot = 19070.3746
>> BOND = 6543.1101 ANGLE = 3952.1055 DIHED = 353.2828
>> 1-4 NB = 7889.4289 1-4 EEL = 563.8962 VDWAALS = 1173.8446
>> EELEC = -7310.1787 EHBOND = 0.0000 RESTRAINT = 5904.8852
>> EAMBER (non-restraint) = 13165.4894
>> Ewald error estimate: 0.2058E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3420; vmax = 28.6495675
>> vlimit exceeded for step 3421; vmax = 27.5052711
>> vlimit exceeded for step 3422; vmax = 25.3047705
>> vlimit exceeded for step 3423; vmax = 33.7512741
>> vlimit exceeded for step 3424; vmax = 24.7701441
>> vlimit exceeded for step 3425; vmax = 76.757826
>> vlimit exceeded for step 3426; vmax = 26.8174632
>> vlimit exceeded for step 3427; vmax = 67.4059792
>> vlimit exceeded for step 3428; vmax = 104.073096
>> vlimit exceeded for step 3429; vmax = 33.6566039
>>
>> NSTEP = 3430 TIME(PS) = 3.430 TEMP(K) = 6227.15 PRESS = 0.0
>> Etot = 44193.3055 EKtot = 28622.3142 EPtot = 15570.9913
>> BOND = 8931.5925 ANGLE = 4318.7787 DIHED = 340.4918
>> 1-4 NB = 280.7540 1-4 EEL = 548.6475 VDWAALS = 1575.1600
>> EELEC = -7272.9387 EHBOND = 0.0000 RESTRAINT = 6848.5055
>> EAMBER (non-restraint) = 8722.4858
>> Ewald error estimate: 0.1696E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3430; vmax = 27.5298705
>> vlimit exceeded for step 3431; vmax = 24.2634483
>> vlimit exceeded for step 3433; vmax = 25.209683
>> vlimit exceeded for step 3434; vmax = 21.4237221
>> vlimit exceeded for step 3435; vmax = 550.271596
>> vlimit exceeded for step 3436; vmax = 32.4973685
>> vlimit exceeded for step 3437; vmax = 23.8702324
>> vlimit exceeded for step 3438; vmax = 28.1008658
>> vlimit exceeded for step 3439; vmax = 23.3829129
>>
>> NSTEP = 3440 TIME(PS) = 3.440 TEMP(K) = 5819.79 PRESS = 0.0
>> Etot = 42108.3522 EKtot = 26749.9170 EPtot = 15358.4352
>> BOND = 8525.4737 ANGLE = 4356.4198 DIHED = 394.4762
>> 1-4 NB = 517.2419 1-4 EEL = 531.1453 VDWAALS = 1289.9581
>> EELEC = -7247.8688 EHBOND = 0.0000 RESTRAINT = 6991.5891
>> EAMBER (non-restraint) = 8366.8461
>> Ewald error estimate: 0.1071E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3440; vmax = 36.8647706
>> vlimit exceeded for step 3441; vmax = 25.8729624
>> vlimit exceeded for step 3442; vmax = 34.3147776
>> vlimit exceeded for step 3443; vmax = 77.3394383
>> vlimit exceeded for step 3444; vmax = 23.015139
>> vlimit exceeded for step 3445; vmax = 58.9541882
>> vlimit exceeded for step 3446; vmax = 29.3229377
>> vlimit exceeded for step 3447; vmax = 202.067307
>> vlimit exceeded for step 3448; vmax = 40.5075828
>> vlimit exceeded for step 3449; vmax = 31.4471134
>>
>> NSTEP = 3450 TIME(PS) = 3.450 TEMP(K) = 5950.95 PRESS = 0.0
>> Etot = 43014.7954 EKtot = 27352.7998 EPtot = 15661.9955
>> BOND = 7851.3850 ANGLE = 4563.3644 DIHED = 313.6035
>> 1-4 NB = 902.7976 1-4 EEL = 564.9886 VDWAALS = 1516.9832
>> EELEC = -7265.7089 EHBOND = 0.0000 RESTRAINT = 7214.5821
>> EAMBER (non-restraint) = 8447.4134
>> Ewald error estimate: 0.2161E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3450; vmax = 413.812203
>> vlimit exceeded for step 3451; vmax = 23.3707681
>> vlimit exceeded for step 3452; vmax = 36.6904235
>> vlimit exceeded for step 3453; vmax = 160.89442
>> vlimit exceeded for step 3454; vmax = 156.543324
>> vlimit exceeded for step 3455; vmax = 31.3843012
>> vlimit exceeded for step 3456; vmax = 202.336497
>> vlimit exceeded for step 3457; vmax = 31.9186836
>> vlimit exceeded for step 3458; vmax = 58.345335
>> vlimit exceeded for step 3459; vmax = 11252.6309
>>
>> NSTEP = 3460 TIME(PS) = 3.460 TEMP(K) = 7256.60 PRESS = 0.0
>> Etot = 79458.6971 EKtot = 33354.0588 EPtot = 46104.6383
>> BOND = 10957.7993 ANGLE = 4116.2404 DIHED = 402.2978
>> 1-4 NB = 29064.6542 1-4 EEL = 575.1489 VDWAALS = 1153.3244
>> EELEC = -7263.2500 EHBOND = 0.0000 RESTRAINT = 7098.4233
>> EAMBER (non-restraint) = 39006.2150
>> Ewald error estimate: 0.2465E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3460; vmax = 26.0664053
>> vlimit exceeded for step 3461; vmax = 23.1216224
>> vlimit exceeded for step 3462; vmax = 24.5907107
>> vlimit exceeded for step 3463; vmax = 25.7099593
>> vlimit exceeded for step 3464; vmax = 30.4749097
>> vlimit exceeded for step 3465; vmax = 211.104048
>> vlimit exceeded for step 3466; vmax = 43.9404069
>> vlimit exceeded for step 3467; vmax = 228.060037
>> vlimit exceeded for step 3468; vmax = 33.4866951
>> vlimit exceeded for step 3469; vmax = 29.4245972
>>
>> NSTEP = 3470 TIME(PS) = 3.470 TEMP(K) = 7147.71 PRESS = 0.0
>> Etot = 49266.1150 EKtot = 32853.5324 EPtot = 16412.5825
>> BOND = 10157.9494 ANGLE = 4387.3362 DIHED = 318.8757
>> 1-4 NB = 215.0313 1-4 EEL = 572.3075 VDWAALS = 1308.8704
>> EELEC = -7272.8918 EHBOND = 0.0000 RESTRAINT = 6725.1039
>> EAMBER (non-restraint) = 9687.4787
>> Ewald error estimate: 0.4058E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3470; vmax = 82.0841922
>> vlimit exceeded for step 3471; vmax = 24.7917547
>> vlimit exceeded for step 3472; vmax = 1662.02673
>> vlimit exceeded for step 3473; vmax = 262.414372
>> vlimit exceeded for step 3474; vmax = 43.8980961
>> vlimit exceeded for step 3475; vmax = 78.5022367
>> vlimit exceeded for step 3476; vmax = 115.26887
>> vlimit exceeded for step 3477; vmax = 26.9515902
>> vlimit exceeded for step 3478; vmax = 23.4945486
>> vlimit exceeded for step 3479; vmax = 24.7693529
>>
>> NSTEP = 3480 TIME(PS) = 3.480 TEMP(K) = 6705.88 PRESS = 0.0
>> Etot = 50303.0968 EKtot = 30822.7434 EPtot = 19480.3534
>> BOND = 12508.5473 ANGLE = 4721.3596 DIHED = 347.9310
>> 1-4 NB = 415.8590 1-4 EEL = 479.8966 VDWAALS = 1202.8347
>> EELEC = -7219.1462 EHBOND = 0.0000 RESTRAINT = 7023.0715
>> EAMBER (non-restraint) = 12457.2819
>> Ewald error estimate: 0.1251E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3480; vmax = 89.1045106
>> vlimit exceeded for step 3481; vmax = 34.00648
>> vlimit exceeded for step 3482; vmax = 115.055782
>> vlimit exceeded for step 3483; vmax = 59.0347465
>> vlimit exceeded for step 3484; vmax = 38.8057902
>> vlimit exceeded for step 3485; vmax = 23.1528046
>> vlimit exceeded for step 3486; vmax = 22.8728079
>> vlimit exceeded for step 3487; vmax = 32.4940762
>> vlimit exceeded for step 3488; vmax = 21.7379035
>> vlimit exceeded for step 3489; vmax = 23.8533602
>>
>> NSTEP = 3490 TIME(PS) = 3.490 TEMP(K) = 6520.35 PRESS = 0.0
>> Etot = 48815.5705 EKtot = 29969.9911 EPtot = 18845.5794
>> BOND = 12663.5037 ANGLE = 4152.2090 DIHED = 408.0715
>> 1-4 NB = 542.9539 1-4 EEL = 515.8652 VDWAALS = 1108.5836
>> EELEC = -7175.7479 EHBOND = 0.0000 RESTRAINT = 6630.1404
>> EAMBER (non-restraint) = 12215.4390
>> Ewald error estimate: 0.1135E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3490; vmax = 104796.869
>> vlimit exceeded for step 3491; vmax = 32.2341132
>> vlimit exceeded for step 3492; vmax = 29.7771465
>> vlimit exceeded for step 3493; vmax = 54.5394178
>> vlimit exceeded for step 3494; vmax = 93.2630619
>> vlimit exceeded for step 3495; vmax = 24.1090345
>> vlimit exceeded for step 3496; vmax = 27.0832505
>> vlimit exceeded for step 3497; vmax = 80.7423987
>> vlimit exceeded for step 3498; vmax = 92.8933763
>> vlimit exceeded for step 3499; vmax = 45.9771219
>>
>> NSTEP = 3500 TIME(PS) = 3.500 TEMP(K) = 6463.05 PRESS = 0.0
>> Etot = 46939.0355 EKtot = 29706.6172 EPtot = 17232.4183
>> BOND = 10805.5311 ANGLE = 4272.5834 DIHED = 371.7768
>> 1-4 NB = 755.8829 1-4 EEL = 506.2410 VDWAALS = 1105.8748
>> EELEC = -7195.0481 EHBOND = 0.0000 RESTRAINT = 6609.5764
>> EAMBER (non-restraint) = 10622.8419
>> Ewald error estimate: 0.2434E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3500; vmax = 13331.9292
>> vlimit exceeded for step 3501; vmax = 34.88774
>> vlimit exceeded for step 3502; vmax = 24.0283909
>> vlimit exceeded for step 3503; vmax = 32.0714632
>> vlimit exceeded for step 3504; vmax = 141.982891
>> vlimit exceeded for step 3505; vmax = 187.115492
>> vlimit exceeded for step 3506; vmax = 82.4587959
>> vlimit exceeded for step 3507; vmax = 34.5383756
>> vlimit exceeded for step 3508; vmax = 38.043384
>> vlimit exceeded for step 3509; vmax = 28.8826567
>>
>> NSTEP = 3510 TIME(PS) = 3.510 TEMP(K) = 8163.47 PRESS = 0.0
>> Etot = 54180.2639 EKtot = 37522.3556 EPtot = 16657.9083
>> BOND = 10082.6817 ANGLE = 4388.8490 DIHED = 339.6766
>> 1-4 NB = 535.9512 1-4 EEL = 530.2064 VDWAALS = 1388.5415
>> EELEC = -7268.1802 EHBOND = 0.0000 RESTRAINT = 6660.1821
>> EAMBER (non-restraint) = 9997.7261
>> Ewald error estimate: 0.1592E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3510; vmax = 29.5379753
>> vlimit exceeded for step 3511; vmax = 24.5578847
>> vlimit exceeded for step 3512; vmax = 26.9585029
>> vlimit exceeded for step 3513; vmax = 91.1392043
>> vlimit exceeded for step 3514; vmax = 103.589662
>> vlimit exceeded for step 3515; vmax = 108.854868
>> vlimit exceeded for step 3516; vmax = 29.7318195
>> vlimit exceeded for step 3517; vmax = 50.6315864
>> vlimit exceeded for step 3518; vmax = 963.762696
>> vlimit exceeded for step 3519; vmax = 36.0318402
>>
>> NSTEP = 3520 TIME(PS) = 3.520 TEMP(K) = 8303.58 PRESS = 0.0
>> Etot = 54158.6629 EKtot = 38166.3415 EPtot = 15992.3215
>> BOND = 9244.4184 ANGLE = 4339.9343 DIHED = 338.1808
>> 1-4 NB = 595.5572 1-4 EEL = 569.7430 VDWAALS = 1416.3017
>> EELEC = -7262.3014 EHBOND = 0.0000 RESTRAINT = 6750.4875
>> EAMBER (non-restraint) = 9241.8339
>> Ewald error estimate: 0.1310E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3520; vmax = 37.5352287
>> vlimit exceeded for step 3521; vmax = 60.9097663
>> vlimit exceeded for step 3522; vmax = 27.1229648
>> vlimit exceeded for step 3523; vmax = 55.5837449
>> vlimit exceeded for step 3524; vmax = 25.1080701
>> vlimit exceeded for step 3525; vmax = 26.2627839
>> vlimit exceeded for step 3526; vmax = 39.7442209
>> vlimit exceeded for step 3527; vmax = 21.2779206
>> vlimit exceeded for step 3528; vmax = 29.2907011
>> vlimit exceeded for step 3529; vmax = 23.657659
>>
>> NSTEP = 3530 TIME(PS) = 3.530 TEMP(K) = 7815.42 PRESS = 0.0
>> Etot = 52795.4408 EKtot = 35922.6029 EPtot = 16872.8379
>> BOND = 9633.7712 ANGLE = 4881.9481 DIHED = 345.2437
>> 1-4 NB = 446.2701 1-4 EEL = 627.6720 VDWAALS = 1356.6270
>> EELEC = -7279.4060 EHBOND = 0.0000 RESTRAINT = 6860.7118
>> EAMBER (non-restraint) = 10012.1261
>> Ewald error estimate: 0.1796E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3530; vmax = 58.2717818
>> vlimit exceeded for step 3531; vmax = 85.111455
>> vlimit exceeded for step 3532; vmax = 23.420898
>> vlimit exceeded for step 3533; vmax = 24.3683682
>> vlimit exceeded for step 3534; vmax = 27.8380216
>> vlimit exceeded for step 3535; vmax = 50.1131359
>> vlimit exceeded for step 3536; vmax = 72.8752347
>> vlimit exceeded for step 3537; vmax = 35.2439249
>> vlimit exceeded for step 3538; vmax = 25.7457913
>> vlimit exceeded for step 3539; vmax = 46.1546503
>>
>> NSTEP = 3540 TIME(PS) = 3.540 TEMP(K) = 7090.62 PRESS = 0.0
>> Etot = 50302.7476 EKtot = 32591.1310 EPtot = 17711.6166
>> BOND = 9289.2194 ANGLE = 4657.4220 DIHED = 371.8759
>> 1-4 NB = 759.5018 1-4 EEL = 603.0938 VDWAALS = 1833.6410
>> EELEC = -7220.9763 EHBOND = 0.0000 RESTRAINT = 7417.8389
>> EAMBER (non-restraint) = 10293.7776
>> Ewald error estimate: 0.1429E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3540; vmax = 58.691776
>> vlimit exceeded for step 3541; vmax = 58.773345
>> vlimit exceeded for step 3542; vmax = 25.057552
>> vlimit exceeded for step 3543; vmax = 24.3915137
>> vlimit exceeded for step 3544; vmax = 21.6624626
>> vlimit exceeded for step 3545; vmax = 24.3719022
>> vlimit exceeded for step 3546; vmax = 64.7478053
>> vlimit exceeded for step 3547; vmax = 45.5244581
>> vlimit exceeded for step 3548; vmax = 23.2552678
>> vlimit exceeded for step 3549; vmax = 35.1727777
>>
>> NSTEP = 3550 TIME(PS) = 3.550 TEMP(K) = 6356.03 PRESS = 0.0
>> Etot = 48280.6312 EKtot = 29214.7024 EPtot = 19065.9288
>> BOND = 9882.3700 ANGLE = 5480.9173 DIHED = 413.8996
>> 1-4 NB = 539.9365 1-4 EEL = 509.0484 VDWAALS = 2049.4548
>> EELEC = -7173.6001 EHBOND = 0.0000 RESTRAINT = 7363.9022
>> EAMBER (non-restraint) = 11702.0266
>> Ewald error estimate: 0.1317E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3550; vmax = 202.192266
>> vlimit exceeded for step 3551; vmax = 151.283678
>> vlimit exceeded for step 3552; vmax = 37.5834637
>> vlimit exceeded for step 3553; vmax = 68.9903171
>> vlimit exceeded for step 3554; vmax = 65.7792369
>> vlimit exceeded for step 3555; vmax = 33.7414861
>> vlimit exceeded for step 3556; vmax = 29.7383827
>> vlimit exceeded for step 3557; vmax = 26.6852643
>> vlimit exceeded for step 3558; vmax = 26.0615226
>> vlimit exceeded for step 3559; vmax = 25.383516
>>
>> NSTEP = 3560 TIME(PS) = 3.560 TEMP(K) = 6162.65 PRESS = 0.0
>> Etot = 45997.5258 EKtot = 28325.8564 EPtot = 17671.6694
>> BOND = 9314.6877 ANGLE = 5447.6430 DIHED = 315.7247
>> 1-4 NB = 374.9803 1-4 EEL = 542.3388 VDWAALS = 1210.3982
>> EELEC = -7167.3663 EHBOND = 0.0000 RESTRAINT = 7633.2630
>> EAMBER (non-restraint) = 10038.4064
>> Ewald error estimate: 0.6576E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3560; vmax = 58.4732365
>> vlimit exceeded for step 3561; vmax = 31.4630823
>> vlimit exceeded for step 3562; vmax = 75.1326176
>> vlimit exceeded for step 3563; vmax = 28.2767868
>> vlimit exceeded for step 3564; vmax = 28.62164
>> vlimit exceeded for step 3565; vmax = 168.976752
>> vlimit exceeded for step 3566; vmax = 48.6150361
>> vlimit exceeded for step 3567; vmax = 42.3259809
>> vlimit exceeded for step 3568; vmax = 23.9162723
>> vlimit exceeded for step 3569; vmax = 25.2408186
>>
>> NSTEP = 3570 TIME(PS) = 3.570 TEMP(K) = 6291.14 PRESS = 0.0
>> Etot = 44774.9969 EKtot = 28916.4491 EPtot = 15858.5478
>> BOND = 8549.0557 ANGLE = 4570.5985 DIHED = 370.2114
>> 1-4 NB = 580.3806 1-4 EEL = 608.6664 VDWAALS = 1383.5000
>> EELEC = -7203.0722 EHBOND = 0.0000 RESTRAINT = 6999.2073
>> EAMBER (non-restraint) = 8859.3405
>> Ewald error estimate: 0.2586E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3570; vmax = 22.2019079
>> vlimit exceeded for step 3571; vmax = 27.8078631
>> vlimit exceeded for step 3572; vmax = 330.101798
>> vlimit exceeded for step 3573; vmax = 30.0335395
>> vlimit exceeded for step 3574; vmax = 22.7258591
>> vlimit exceeded for step 3575; vmax = 28.7638772
>> vlimit exceeded for step 3576; vmax = 22.1800656
>> vlimit exceeded for step 3577; vmax = 21.928771
>> vlimit exceeded for step 3578; vmax = 25.6824157
>> vlimit exceeded for step 3579; vmax = 232.862388
>>
>> NSTEP = 3580 TIME(PS) = 3.580 TEMP(K) = 6784.26 PRESS = 0.0
>> Etot = 47433.9141 EKtot = 31183.0107 EPtot = 16250.9034
>> BOND = 9316.6435 ANGLE = 3922.3940 DIHED = 358.7209
>> 1-4 NB = 1596.7657 1-4 EEL = 545.4378 VDWAALS = 1236.9309
>> EELEC = -7127.7304 EHBOND = 0.0000 RESTRAINT = 6401.7409
>> EAMBER (non-restraint) = 9849.1625
>> Ewald error estimate: 0.1004E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3580; vmax = 28.0535538
>> vlimit exceeded for step 3581; vmax = 79.9779213
>> vlimit exceeded for step 3582; vmax = 27.730276
>> vlimit exceeded for step 3583; vmax = 22.8300901
>> vlimit exceeded for step 3584; vmax = 93.3407174
>> vlimit exceeded for step 3585; vmax = 104.943389
>> vlimit exceeded for step 3586; vmax = 166.768112
>> vlimit exceeded for step 3587; vmax = 37.951235
>> vlimit exceeded for step 3588; vmax = 24.7380164
>> vlimit exceeded for step 3589; vmax = 26.339164
>>
>> NSTEP = 3590 TIME(PS) = 3.590 TEMP(K) = 5990.48 PRESS = 0.0
>> Etot = 44931.3446 EKtot = 27534.4845 EPtot = 17396.8601
>> BOND = 11085.7754 ANGLE = 3809.8792 DIHED = 403.1599
>> 1-4 NB = 294.9306 1-4 EEL = 514.8523 VDWAALS = 1375.2927
>> EELEC = -7072.2196 EHBOND = 0.0000 RESTRAINT = 6985.1896
>> EAMBER (non-restraint) = 10411.6705
>> Ewald error estimate: 0.2252E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3590; vmax = 22.5592285
>> vlimit exceeded for step 3591; vmax = 23.730162
>> vlimit exceeded for step 3592; vmax = 22.1179786
>> vlimit exceeded for step 3593; vmax = 126.985159
>> vlimit exceeded for step 3594; vmax = 84.288025
>> vlimit exceeded for step 3595; vmax = 43.5137674
>> vlimit exceeded for step 3596; vmax = 48.717923
>> vlimit exceeded for step 3597; vmax = 29.146043
>> vlimit exceeded for step 3598; vmax = 23.2440803
>> vlimit exceeded for step 3599; vmax = 43.3477448
>>
>> NSTEP = 3600 TIME(PS) = 3.600 TEMP(K) = 6048.68 PRESS = 0.0
>> Etot = 43923.9274 EKtot = 27801.9882 EPtot = 16121.9392
>> BOND = 9300.0347 ANGLE = 4619.6781 DIHED = 315.7682
>> 1-4 NB = 593.9158 1-4 EEL = 649.6396 VDWAALS = 1145.3004
>> EELEC = -7111.6430 EHBOND = 0.0000 RESTRAINT = 6609.2454
>> EAMBER (non-restraint) = 9512.6938
>> Ewald error estimate: 0.1454E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3600; vmax = 30.8970529
>> vlimit exceeded for step 3601; vmax = 21.5697645
>> vlimit exceeded for step 3602; vmax = 25.4382527
>> vlimit exceeded for step 3603; vmax = 22.6427702
>> vlimit exceeded for step 3604; vmax = 1841.58191
>> vlimit exceeded for step 3605; vmax = 55.7401672
>> vlimit exceeded for step 3606; vmax = 90.0199145
>> vlimit exceeded for step 3607; vmax = 37.4127549
>> vlimit exceeded for step 3608; vmax = 1245.379
>> vlimit exceeded for step 3609; vmax = 30.3238392
>>
>> NSTEP = 3610 TIME(PS) = 3.610 TEMP(K) = 6900.88 PRESS = 0.0
>> Etot = 48029.5662 EKtot = 31719.0413 EPtot = 16310.5250
>> BOND = 9729.5231 ANGLE = 4792.5451 DIHED = 347.9103
>> 1-4 NB = 1226.0420 1-4 EEL = 605.9116 VDWAALS = 1039.0527
>> EELEC = -7154.4668 EHBOND = 0.0000 RESTRAINT = 5724.0069
>> EAMBER (non-restraint) = 10586.5180
>> Ewald error estimate: 0.1263E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3610; vmax = 25.2895709
>> vlimit exceeded for step 3611; vmax = 49.2381571
>> vlimit exceeded for step 3612; vmax = 181.894462
>> vlimit exceeded for step 3613; vmax = 25.7133058
>> vlimit exceeded for step 3614; vmax = 238.341604
>> vlimit exceeded for step 3615; vmax = 98.6217602
>> vlimit exceeded for step 3616; vmax = 133.462501
>> vlimit exceeded for step 3617; vmax = 23.9774696
>> vlimit exceeded for step 3618; vmax = 197.051971
>> vlimit exceeded for step 3619; vmax = 37.1099708
>>
>> NSTEP = 3620 TIME(PS) = 3.620 TEMP(K) = 6078.18 PRESS = 0.0
>> Etot = 47920.6852 EKtot = 27937.5830 EPtot = 19983.1022
>> BOND = 12981.9160 ANGLE = 4906.1224 DIHED = 353.4148
>> 1-4 NB = 480.5469 1-4 EEL = 438.6313 VDWAALS = 1318.3938
>> EELEC = -7081.9879 EHBOND = 0.0000 RESTRAINT = 6586.0648
>> EAMBER (non-restraint) = 13397.0374
>> Ewald error estimate: 0.6102E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3620; vmax = 21.7229925
>> vlimit exceeded for step 3621; vmax = 26.0212607
>> vlimit exceeded for step 3622; vmax = 31.6756893
>> vlimit exceeded for step 3623; vmax = 22.5158016
>> vlimit exceeded for step 3624; vmax = 22.1263005
>> vlimit exceeded for step 3625; vmax = 336.333559
>> vlimit exceeded for step 3626; vmax = 25.1349592
>> vlimit exceeded for step 3627; vmax = 25.7768057
>> vlimit exceeded for step 3628; vmax = 424.387458
>> vlimit exceeded for step 3629; vmax = 59.6628956
>>
>> NSTEP = 3630 TIME(PS) = 3.630 TEMP(K) = 6501.94 PRESS = 0.0
>> Etot = 49100.4635 EKtot = 29885.3691 EPtot = 19215.0944
>> BOND = 10476.6193 ANGLE = 4531.5161 DIHED = 320.0317
>> 1-4 NB = 1220.8607 1-4 EEL = 559.9765 VDWAALS = 1420.4580
>> EELEC = -7109.0470 EHBOND = 0.0000 RESTRAINT = 7794.6790
>> EAMBER (non-restraint) = 11420.4155
>> Ewald error estimate: 0.1883E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3630; vmax = 24.0117441
>> vlimit exceeded for step 3631; vmax = 24651.7889
>> vlimit exceeded for step 3632; vmax = 1537.53516
>> vlimit exceeded for step 3633; vmax = 30.033601
>> vlimit exceeded for step 3634; vmax = 22.1444777
>> vlimit exceeded for step 3635; vmax = 24.6936446
>> vlimit exceeded for step 3636; vmax = 25.9934614
>> vlimit exceeded for step 3637; vmax = 139.349869
>> vlimit exceeded for step 3638; vmax = 25.4640032
>> vlimit exceeded for step 3639; vmax = 46.0321751
>>
>> NSTEP = 3640 TIME(PS) = 3.640 TEMP(K) = 6954.79 PRESS = 0.0
>> Etot = 56017.9613 EKtot = 31966.8249 EPtot = 24051.1365
>> BOND = 15274.8089 ANGLE = 4730.8970 DIHED = 344.0184
>> 1-4 NB = 1016.8961 1-4 EEL = 606.4595 VDWAALS = 1236.2412
>> EELEC = -7132.8900 EHBOND = 0.0000 RESTRAINT = 7974.7053
>> EAMBER (non-restraint) = 16076.4311
>> Ewald error estimate: 0.3731E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3640; vmax = 162.099778
>> vlimit exceeded for step 3641; vmax = 21.060021
>> vlimit exceeded for step 3642; vmax = 23.0061378
>> vlimit exceeded for step 3643; vmax = 24.891198
>> vlimit exceeded for step 3644; vmax = 32.3415945
>> vlimit exceeded for step 3645; vmax = 33.5592531
>> vlimit exceeded for step 3646; vmax = 25.0088269
>> vlimit exceeded for step 3647; vmax = 181.237558
>> vlimit exceeded for step 3648; vmax = 19642.4411
>> vlimit exceeded for step 3649; vmax = 31.7371392
>>
>> NSTEP = 3650 TIME(PS) = 3.650 TEMP(K) = 7522.41 PRESS = 0.0
>> Etot = 56829.0035 EKtot = 34575.8018 EPtot = 22253.2017
>> BOND = 14363.5894 ANGLE = 4829.7455 DIHED = 364.3424
>> 1-4 NB = 810.8914 1-4 EEL = 586.6905 VDWAALS = 1054.2058
>> EELEC = -7077.3606 EHBOND = 0.0000 RESTRAINT = 7321.0973
>> EAMBER (non-restraint) = 14932.1044
>> Ewald error estimate: 0.5918E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3650; vmax = 491.33008
>> vlimit exceeded for step 3651; vmax = 42.5880872
>> vlimit exceeded for step 3652; vmax = 31.5939955
>> vlimit exceeded for step 3653; vmax = 67.0296216
>> vlimit exceeded for step 3654; vmax = 55.7942592
>> vlimit exceeded for step 3655; vmax = 28.2778672
>> vlimit exceeded for step 3656; vmax = 27.6636316
>> vlimit exceeded for step 3657; vmax = 32.4392064
>> vlimit exceeded for step 3658; vmax = 23.07455
>> vlimit exceeded for step 3659; vmax = 25965.0062
>>
>> NSTEP = 3660 TIME(PS) = 3.660 TEMP(K) = 6951.97 PRESS = 0.0
>> Etot = 141248.3431 EKtot = 31953.8348 EPtot = 109294.5083
>> BOND = 13273.4653 ANGLE = 4828.9169 DIHED = 419.5994
>> 1-4 NB = 88797.2284 1-4 EEL = 443.8834 VDWAALS = 1238.7083
>> EELEC = -7005.4086 EHBOND = 0.0000 RESTRAINT = 7298.1152
>> EAMBER (non-restraint) = 101996.3931
>> Ewald error estimate: 0.3917E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3660; vmax = 59.3577387
>> vlimit exceeded for step 3661; vmax = 27.3539407
>> vlimit exceeded for step 3662; vmax = 31.9299951
>> vlimit exceeded for step 3663; vmax = 52.2164588
>> vlimit exceeded for step 3664; vmax = 30.4700407
>> vlimit exceeded for step 3665; vmax = 23.3089761
>> vlimit exceeded for step 3666; vmax = 32.6292448
>> vlimit exceeded for step 3667; vmax = 25.844993
>> vlimit exceeded for step 3668; vmax = 20.8044695
>> vlimit exceeded for step 3669; vmax = 32.5215993
>>
>> NSTEP = 3670 TIME(PS) = 3.670 TEMP(K) = 7671.83 PRESS = 0.0
>> Etot = 52249.0043 EKtot = 35262.5841 EPtot = 16986.4202
>> BOND = 8355.7250 ANGLE = 4843.1910 DIHED = 355.8731
>> 1-4 NB = 711.9004 1-4 EEL = 508.2967 VDWAALS = 1347.0186
>> EELEC = -6993.9646 EHBOND = 0.0000 RESTRAINT = 7858.3799
>> EAMBER (non-restraint) = 9128.0403
>> Ewald error estimate: 0.6157E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3670; vmax = 628.255956
>> vlimit exceeded for step 3671; vmax = 59.7661171
>> vlimit exceeded for step 3672; vmax = 25.1381392
>> vlimit exceeded for step 3673; vmax = 230.409157
>> vlimit exceeded for step 3674; vmax = 97.9954642
>> vlimit exceeded for step 3675; vmax = 109.451897
>> vlimit exceeded for step 3676; vmax = 1001.35649
>> vlimit exceeded for step 3677; vmax = 33.5857245
>> vlimit exceeded for step 3678; vmax = 34.4331488
>> vlimit exceeded for step 3679; vmax = 51.4872848
>>
>> NSTEP = 3680 TIME(PS) = 3.680 TEMP(K) = 6968.48 PRESS = 0.0
>> Etot = 52982.9776 EKtot = 32029.7209 EPtot = 20953.2567
>> BOND = 11562.5407 ANGLE = 4141.1548 DIHED = 360.5234
>> 1-4 NB = 961.2151 1-4 EEL = 563.1817 VDWAALS = 1541.2495
>> EELEC = -7000.4335 EHBOND = 0.0000 RESTRAINT = 8823.8249
>> EAMBER (non-restraint) = 12129.4318
>> Ewald error estimate: 0.6049E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3680; vmax = 36.1384504
>> vlimit exceeded for step 3681; vmax = 50.5444603
>> vlimit exceeded for step 3682; vmax = 147.226391
>> vlimit exceeded for step 3683; vmax = 27.27067
>> vlimit exceeded for step 3684; vmax = 22.005044
>> vlimit exceeded for step 3685; vmax = 22.8882265
>> vlimit exceeded for step 3686; vmax = 23.0072267
>> vlimit exceeded for step 3687; vmax = 24.9100884
>> vlimit exceeded for step 3688; vmax = 30.9914438
>> vlimit exceeded for step 3689; vmax = 27.7307057
>>
>> NSTEP = 3690 TIME(PS) = 3.690 TEMP(K) = 7701.06 PRESS = 0.0
>> Etot = 54763.7113 EKtot = 35396.9474 EPtot = 19366.7639
>> BOND = 12059.5076 ANGLE = 4616.8947 DIHED = 378.1575
>> 1-4 NB = 448.8944 1-4 EEL = 518.8362 VDWAALS = 1031.0176
>> EELEC = -6965.4158 EHBOND = 0.0000 RESTRAINT = 7278.8718
>> EAMBER (non-restraint) = 12087.8921
>> Ewald error estimate: 0.1598E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3690; vmax = 28.7332596
>> vlimit exceeded for step 3691; vmax = 209.864788
>> vlimit exceeded for step 3692; vmax = 4572.83614
>> vlimit exceeded for step 3693; vmax = 29.4984678
>> vlimit exceeded for step 3694; vmax = 94.5936345
>> vlimit exceeded for step 3695; vmax = 25.2479766
>> vlimit exceeded for step 3696; vmax = 8227.82108
>> vlimit exceeded for step 3697; vmax = 72.8368807
>> vlimit exceeded for step 3698; vmax = 43.0018824
>> vlimit exceeded for step 3699; vmax = 51.381722
>>
>> NSTEP = 3700 TIME(PS) = 3.700 TEMP(K) = 8944.68 PRESS = 0.0
>> Etot = 60105.1264 EKtot = 41113.1009 EPtot = 18992.0256
>> BOND = 10983.3471 ANGLE = 4956.4144 DIHED = 330.6906
>> 1-4 NB = 1219.3204 1-4 EEL = 422.1737 VDWAALS = 1128.4893
>> EELEC = -6878.9498 EHBOND = 0.0000 RESTRAINT = 6830.5398
>> EAMBER (non-restraint) = 12161.4857
>> Ewald error estimate: 0.7530E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3700; vmax = 287.462845
>> vlimit exceeded for step 3701; vmax = 27.4202173
>> vlimit exceeded for step 3702; vmax = 23.4400749
>> vlimit exceeded for step 3703; vmax = 24.321117
>> vlimit exceeded for step 3704; vmax = 237.386171
>> vlimit exceeded for step 3705; vmax = 22.0021013
>> vlimit exceeded for step 3706; vmax = 68.7592644
>> vlimit exceeded for step 3707; vmax = 114.712239
>> vlimit exceeded for step 3708; vmax = 27.6571334
>> vlimit exceeded for step 3709; vmax = 44366.9549
>>
>> NSTEP = 3710 TIME(PS) = 3.710 TEMP(K) = 7772.56 PRESS = 0.0
>> Etot = 162295.7823 EKtot = 35725.5859 EPtot = 126570.1965
>> BOND = 15638.9705 ANGLE = 4229.4917 DIHED = 381.9505
>> 1-4 NB = 102490.8815 1-4 EEL = 475.0317 VDWAALS = 959.9704
>> EELEC = -6789.9945 EHBOND = 0.0000 RESTRAINT = 9183.8946
>> EAMBER (non-restraint) = 117386.3018
>> Ewald error estimate: 0.2606E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3710; vmax = 45.5291858
>> vlimit exceeded for step 3711; vmax = 24.1632422
>> vlimit exceeded for step 3712; vmax = 49.1855269
>> vlimit exceeded for step 3713; vmax = 24.5200124
>> vlimit exceeded for step 3714; vmax = 56.6737966
>> vlimit exceeded for step 3715; vmax = 25.3765182
>> vlimit exceeded for step 3716; vmax = 25.4934521
>> vlimit exceeded for step 3717; vmax = 25.2844658
>> vlimit exceeded for step 3718; vmax = 47.8496207
>> vlimit exceeded for step 3719; vmax = 76.9955616
>>
>> NSTEP = 3720 TIME(PS) = 3.720 TEMP(K) = 7896.78 PRESS = 0.0
>> Etot = 61949.2446 EKtot = 36296.5800 EPtot = 25652.6646
>> BOND = 11703.2959 ANGLE = 3872.5415 DIHED = 343.0646
>> 1-4 NB = 3325.8925 1-4 EEL = 510.1048 VDWAALS = 2307.4100
>> EELEC = -6832.7114 EHBOND = 0.0000 RESTRAINT = 10423.0667
>> EAMBER (non-restraint) = 15229.5979
>> Ewald error estimate: 0.3162E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3720; vmax = 376.523173
>> vlimit exceeded for step 3721; vmax = 30.7035785
>> vlimit exceeded for step 3722; vmax = 395.692
>> vlimit exceeded for step 3723; vmax = 32.3670829
>> vlimit exceeded for step 3724; vmax = 35.994736
>> vlimit exceeded for step 3725; vmax = 36.6383408
>> vlimit exceeded for step 3726; vmax = 234.665463
>> vlimit exceeded for step 3727; vmax = 31.0680508
>> vlimit exceeded for step 3728; vmax = 29.7662975
>> vlimit exceeded for step 3729; vmax = 22.496774
>>
>> NSTEP = 3730 TIME(PS) = 3.730 TEMP(K) = 7828.77 PRESS = 0.0
>> Etot = 62995.5546 EKtot = 35983.9600 EPtot = 27011.5946
>> BOND = 16104.9347 ANGLE = 4620.1001 DIHED = 330.9976
>> 1-4 NB = 372.8089 1-4 EEL = 460.4517 VDWAALS = 1040.8056
>> EELEC = -6778.1288 EHBOND = 0.0000 RESTRAINT = 10859.6249
>> EAMBER (non-restraint) = 16151.9697
>> Ewald error estimate: 0.5183E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3730; vmax = 29.0689021
>> vlimit exceeded for step 3731; vmax = 108.175178
>> vlimit exceeded for step 3732; vmax = 26.620159
>> vlimit exceeded for step 3733; vmax = 30.8685464
>> vlimit exceeded for step 3734; vmax = 37.6768368
>> vlimit exceeded for step 3735; vmax = 121.623532
>> vlimit exceeded for step 3736; vmax = 21.3260857
>> vlimit exceeded for step 3737; vmax = 113.85489
>> vlimit exceeded for step 3738; vmax = 25.0584112
>> vlimit exceeded for step 3739; vmax = 302.861154
>>
>> NSTEP = 3740 TIME(PS) = 3.740 TEMP(K) = 6778.98 PRESS = 0.0
>> Etot = 61465.5939 EKtot = 31158.7393 EPtot = 30306.8546
>> BOND = 18096.8057 ANGLE = 5286.8903 DIHED = 328.3913
>> 1-4 NB = 2122.1844 1-4 EEL = 441.1381 VDWAALS = 918.8218
>> EELEC = -6781.3946 EHBOND = 0.0000 RESTRAINT = 9894.0175
>> EAMBER (non-restraint) = 20412.8371
>> Ewald error estimate: 0.5166E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3740; vmax = 29.3193038
>> vlimit exceeded for step 3741; vmax = 44.0502868
>> vlimit exceeded for step 3742; vmax = 153.450351
>> vlimit exceeded for step 3743; vmax = 26.8556721
>> vlimit exceeded for step 3744; vmax = 34.5249229
>> vlimit exceeded for step 3745; vmax = 196.988689
>> vlimit exceeded for step 3746; vmax = 24.3055545
>> vlimit exceeded for step 3747; vmax = 36.3645584
>> vlimit exceeded for step 3748; vmax = 28.4030453
>> vlimit exceeded for step 3749; vmax = 121.339251
>>
>> NSTEP = 3750 TIME(PS) = 3.750 TEMP(K) = 8739.85 PRESS = 0.0
>> Etot = 58813.7113 EKtot = 40171.6361 EPtot = 18642.0752
>> BOND = 9248.8900 ANGLE = 4493.7665 DIHED = 381.5866
>> 1-4 NB = 1313.9038 1-4 EEL = 531.9321 VDWAALS = 1051.0878
>> EELEC = -6778.4869 EHBOND = 0.0000 RESTRAINT = 8399.3952
>> EAMBER (non-restraint) = 10242.6799
>> Ewald error estimate: 0.3415E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3750; vmax = 43.404594
>> vlimit exceeded for step 3751; vmax = 44.8382814
>> vlimit exceeded for step 3752; vmax = 200.403825
>> vlimit exceeded for step 3753; vmax = 33.9025689
>> vlimit exceeded for step 3754; vmax = 22.9011122
>> vlimit exceeded for step 3755; vmax = 97.1604584
>> vlimit exceeded for step 3756; vmax = 189.958169
>> vlimit exceeded for step 3757; vmax = 165.642614
>> vlimit exceeded for step 3758; vmax = 26.5803779
>> vlimit exceeded for step 3759; vmax = 66.4345033
>>
>> NSTEP = 3760 TIME(PS) = 3.760 TEMP(K) = 7980.09 PRESS = 0.0
>> Etot = 56603.1691 EKtot = 36679.4840 EPtot = 19923.6851
>> BOND = 9444.4715 ANGLE = 4524.0561 DIHED = 343.0308
>> 1-4 NB = 1188.5497 1-4 EEL = 580.8746 VDWAALS = 1335.6993
>> EELEC = -6823.4643 EHBOND = 0.0000 RESTRAINT = 9330.4674
>> EAMBER (non-restraint) = 10593.2177
>> Ewald error estimate: 0.3807E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3760; vmax = 44.9871451
>> vlimit exceeded for step 3761; vmax = 27.6431603
>> vlimit exceeded for step 3762; vmax = 125.800526
>> vlimit exceeded for step 3763; vmax = 31.095917
>> vlimit exceeded for step 3764; vmax = 29.1512597
>> vlimit exceeded for step 3765; vmax = 20.6375146
>> vlimit exceeded for step 3766; vmax = 67.3530833
>> vlimit exceeded for step 3767; vmax = 53.7782747
>> vlimit exceeded for step 3768; vmax = 29.5024062
>> vlimit exceeded for step 3769; vmax = 26.9946306
>>
>> NSTEP = 3770 TIME(PS) = 3.770 TEMP(K) = 6946.11 PRESS = 0.0
>> Etot = 54093.2294 EKtot = 31926.9382 EPtot = 22166.2911
>> BOND = 10157.0832 ANGLE = 4638.7090 DIHED = 352.4512
>> 1-4 NB = 692.4759 1-4 EEL = 644.9324 VDWAALS = 1806.8291
>> EELEC = -6861.4169 EHBOND = 0.0000 RESTRAINT = 10735.2272
>> EAMBER (non-restraint) = 11431.0639
>> Ewald error estimate: 0.5134E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3770; vmax = 180.72314
>> vlimit exceeded for step 3771; vmax = 29.1868212
>> vlimit exceeded for step 3772; vmax = 65.3928001
>> vlimit exceeded for step 3773; vmax = 26.5591246
>> vlimit exceeded for step 3774; vmax = 27.4564866
>> vlimit exceeded for step 3775; vmax = 30.2602847
>> vlimit exceeded for step 3776; vmax = 33.8503145
>> vlimit exceeded for step 3777; vmax = 63.3298324
>> vlimit exceeded for step 3778; vmax = 52.8111439
>> vlimit exceeded for step 3779; vmax = 446.445974
>>
>> NSTEP = 3780 TIME(PS) = 3.780 TEMP(K) = 7167.59 PRESS = 0.0
>> Etot = 52707.3528 EKtot = 32944.9089 EPtot = 19762.4439
>> BOND = 7520.5807 ANGLE = 3895.4416 DIHED = 374.0159
>> 1-4 NB = 3428.9097 1-4 EEL = 572.8257 VDWAALS = 1703.9982
>> EELEC = -6774.0007 EHBOND = 0.0000 RESTRAINT = 9040.6728
>> EAMBER (non-restraint) = 10721.7711
>> Ewald error estimate: 0.4881E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3780; vmax = 278.822744
>> vlimit exceeded for step 3781; vmax = 56.9817736
>> vlimit exceeded for step 3782; vmax = 68.4505845
>> vlimit exceeded for step 3783; vmax = 31.6361737
>> vlimit exceeded for step 3784; vmax = 40.7215514
>> vlimit exceeded for step 3785; vmax = 31.0035605
>> vlimit exceeded for step 3786; vmax = 25.2901083
>> vlimit exceeded for step 3787; vmax = 22.311957
>> vlimit exceeded for step 3788; vmax = 78.3671058
>> vlimit exceeded for step 3789; vmax = 23.8797394
>>
>> NSTEP = 3790 TIME(PS) = 3.790 TEMP(K) = 6486.16 PRESS = 0.0
>> Etot = 47527.6305 EKtot = 29812.8007 EPtot = 17714.8298
>> BOND = 9410.7228 ANGLE = 4030.1208 DIHED = 349.4289
>> 1-4 NB = 654.1161 1-4 EEL = 539.3977 VDWAALS = 1251.8250
>> EELEC = -6748.8124 EHBOND = 0.0000 RESTRAINT = 8228.0309
>> EAMBER (non-restraint) = 9486.7990
>> Ewald error estimate: 0.2726E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3790; vmax = 23.2398176
>> vlimit exceeded for step 3791; vmax = 28.9478787
>> vlimit exceeded for step 3792; vmax = 22.4442303
>> vlimit exceeded for step 3793; vmax = 37.5477806
>> vlimit exceeded for step 3794; vmax = 23.2758072
>> vlimit exceeded for step 3795; vmax = 43.2207176
>> vlimit exceeded for step 3796; vmax = 92.3033692
>> vlimit exceeded for step 3797; vmax = 31.6236332
>> vlimit exceeded for step 3798; vmax = 50.7585966
>> vlimit exceeded for step 3799; vmax = 1175.80414
>>
>> NSTEP = 3800 TIME(PS) = 3.800 TEMP(K) = 5921.25 PRESS = 0.0
>> Etot = 50690.6404 EKtot = 27216.2626 EPtot = 23474.3779
>> BOND = 11222.2839 ANGLE = 3698.6992 DIHED = 357.4383
>> 1-4 NB = 5680.3671 1-4 EEL = 551.7194 VDWAALS = 1265.9972
>> EELEC = -6714.8147 EHBOND = 0.0000 RESTRAINT = 7412.6874
>> EAMBER (non-restraint) = 16061.6905
>> Ewald error estimate: 0.4010E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3800; vmax = 269.885011
>> vlimit exceeded for step 3801; vmax = 24.4257448
>> vlimit exceeded for step 3802; vmax = 80.1622019
>> vlimit exceeded for step 3803; vmax = 75.130269
>> vlimit exceeded for step 3804; vmax = 25.4604791
>> vlimit exceeded for step 3805; vmax = 78.1328298
>> vlimit exceeded for step 3806; vmax = 24.9471905
>> vlimit exceeded for step 3807; vmax = 37.6621854
>> vlimit exceeded for step 3808; vmax = 68.4281448
>> vlimit exceeded for step 3809; vmax = 111.554705
>>
>> NSTEP = 3810 TIME(PS) = 3.810 TEMP(K) = 6493.82 PRESS = 0.0
>> Etot = 45692.9629 EKtot = 29848.0412 EPtot = 15844.9217
>> BOND = 8842.7749 ANGLE = 4235.4268 DIHED = 379.6673
>> 1-4 NB = 811.8060 1-4 EEL = 420.9867 VDWAALS = 983.5536
>> EELEC = -6584.3578 EHBOND = 0.0000 RESTRAINT = 6755.0643
>> EAMBER (non-restraint) = 9089.8575
>> Ewald error estimate: 0.2183E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3810; vmax = 25.5755524
>> vlimit exceeded for step 3811; vmax = 21.5725819
>> vlimit exceeded for step 3812; vmax = 33.0791773
>> vlimit exceeded for step 3813; vmax = 34.7662863
>> vlimit exceeded for step 3814; vmax = 111.364392
>> vlimit exceeded for step 3815; vmax = 23.4342316
>> vlimit exceeded for step 3816; vmax = 226.131579
>> vlimit exceeded for step 3817; vmax = 21.4180171
>> vlimit exceeded for step 3818; vmax = 437.622774
>> vlimit exceeded for step 3819; vmax = 33.6161972
>>
>> NSTEP = 3820 TIME(PS) = 3.820 TEMP(K) = 6901.71 PRESS = 0.0
>> Etot = 45241.4740 EKtot = 31722.8399 EPtot = 13518.6341
>> BOND = 7226.7696 ANGLE = 3961.6556 DIHED = 292.2803
>> 1-4 NB = 629.5042 1-4 EEL = 577.3750 VDWAALS = 1441.6037
>> EELEC = -6673.1046 EHBOND = 0.0000 RESTRAINT = 6062.5503
>> EAMBER (non-restraint) = 7456.0838
>> Ewald error estimate: 0.4250E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3820; vmax = 21.3345184
>> vlimit exceeded for step 3821; vmax = 24.5441498
>> vlimit exceeded for step 3822; vmax = 309.509458
>> vlimit exceeded for step 3823; vmax = 161.863895
>> vlimit exceeded for step 3824; vmax = 31.1923356
>> vlimit exceeded for step 3825; vmax = 27.248572
>> vlimit exceeded for step 3826; vmax = 27.1958373
>> vlimit exceeded for step 3827; vmax = 52.7535381
>> vlimit exceeded for step 3828; vmax = 22.6446201
>> vlimit exceeded for step 3829; vmax = 26.907656
>>
>> NSTEP = 3830 TIME(PS) = 3.830 TEMP(K) = 6848.28 PRESS = 0.0
>> Etot = 45082.3824 EKtot = 31477.2420 EPtot = 13605.1404
>> BOND = 8475.3379 ANGLE = 4163.1322 DIHED = 357.9047
>> 1-4 NB = 527.3736 1-4 EEL = 546.9780 VDWAALS = 1073.0462
>> EELEC = -6604.1671 EHBOND = 0.0000 RESTRAINT = 5065.5348
>> EAMBER (non-restraint) = 8539.6056
>> Ewald error estimate: 0.1953E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3830; vmax = 21.7971994
>> vlimit exceeded for step 3831; vmax = 146.884096
>> vlimit exceeded for step 3832; vmax = 129.793326
>> vlimit exceeded for step 3833; vmax = 119.643853
>> vlimit exceeded for step 3834; vmax = 26.8842535
>> vlimit exceeded for step 3835; vmax = 23.9416167
>> vlimit exceeded for step 3836; vmax = 74.9686691
>> vlimit exceeded for step 3837; vmax = 126.582058
>> vlimit exceeded for step 3838; vmax = 79.7142462
>> vlimit exceeded for step 3839; vmax = 24.8809513
>>
>> NSTEP = 3840 TIME(PS) = 3.840 TEMP(K) = 6857.04 PRESS = 0.0
>> Etot = 46212.9998 EKtot = 31517.5093 EPtot = 14695.4906
>> BOND = 8466.2222 ANGLE = 4419.9168 DIHED = 348.3080
>> 1-4 NB = 246.6781 1-4 EEL = 489.2776 VDWAALS = 1558.9753
>> EELEC = -6540.1117 EHBOND = 0.0000 RESTRAINT = 5706.2243
>> EAMBER (non-restraint) = 8989.2662
>> Ewald error estimate: 0.3679E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3840; vmax = 23.1083486
>> vlimit exceeded for step 3841; vmax = 25.0532383
>> vlimit exceeded for step 3842; vmax = 26.9081279
>> vlimit exceeded for step 3843; vmax = 814.243138
>> vlimit exceeded for step 3844; vmax = 162.691203
>> vlimit exceeded for step 3845; vmax = 32.2466594
>> vlimit exceeded for step 3846; vmax = 25.6182225
>> vlimit exceeded for step 3847; vmax = 25.4983251
>> vlimit exceeded for step 3848; vmax = 21.7699179
>> vlimit exceeded for step 3849; vmax = 20.2468591
>>
>> NSTEP = 3850 TIME(PS) = 3.850 TEMP(K) = 6712.38 PRESS = 0.0
>> Etot = 44439.6851 EKtot = 30852.5893 EPtot = 13587.0959
>> BOND = 7314.1284 ANGLE = 4293.8383 DIHED = 365.8685
>> 1-4 NB = 455.6325 1-4 EEL = 471.5745 VDWAALS = 1182.0869
>> EELEC = -6554.2221 EHBOND = 0.0000 RESTRAINT = 6058.1889
>> EAMBER (non-restraint) = 7528.9069
>> Ewald error estimate: 0.2123E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3850; vmax = 35.9500452
>> vlimit exceeded for step 3851; vmax = 26.8760735
>> vlimit exceeded for step 3852; vmax = 150.957855
>> vlimit exceeded for step 3853; vmax = 45.5810706
>> vlimit exceeded for step 3854; vmax = 377.416726
>> vlimit exceeded for step 3855; vmax = 30.8425347
>> vlimit exceeded for step 3856; vmax = 24.7825351
>> vlimit exceeded for step 3857; vmax = 24.448121
>> vlimit exceeded for step 3858; vmax = 25.7410472
>> vlimit exceeded for step 3859; vmax = 22.2004754
>>
>> NSTEP = 3860 TIME(PS) = 3.860 TEMP(K) = 6062.08 PRESS = 0.0
>> Etot = 43081.7086 EKtot = 27863.5705 EPtot = 15218.1381
>> BOND = 7984.3749 ANGLE = 4171.9205 DIHED = 340.1130
>> 1-4 NB = 181.8845 1-4 EEL = 531.8410 VDWAALS = 1299.1540
>> EELEC = -6540.0054 EHBOND = 0.0000 RESTRAINT = 7248.8555
>> EAMBER (non-restraint) = 7969.2825
>> Ewald error estimate: 0.7724E-05
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3860; vmax = 302.490171
>> vlimit exceeded for step 3861; vmax = 29.0929632
>> vlimit exceeded for step 3862; vmax = 33.3900862
>> vlimit exceeded for step 3863; vmax = 469.460158
>> vlimit exceeded for step 3864; vmax = 28.2193003
>> vlimit exceeded for step 3865; vmax = 20.3138971
>> vlimit exceeded for step 3866; vmax = 95.4926898
>> vlimit exceeded for step 3867; vmax = 84.6856739
>> vlimit exceeded for step 3868; vmax = 47.1172374
>> vlimit exceeded for step 3869; vmax = 64.2431444
>>
>> NSTEP = 3870 TIME(PS) = 3.870 TEMP(K) = 5862.89 PRESS = 0.0
>> Etot = 43342.2225 EKtot = 26948.0275 EPtot = 16394.1950
>> BOND = 7850.7115 ANGLE = 4739.4044 DIHED = 411.6767
>> 1-4 NB = 1076.3860 1-4 EEL = 572.9799 VDWAALS = 1400.1491
>> EELEC = -6627.5785 EHBOND = 0.0000 RESTRAINT = 6970.4658
>> EAMBER (non-restraint) = 9423.7291
>> Ewald error estimate: 0.2667E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3870; vmax = 24.703365
>> vlimit exceeded for step 3871; vmax = 37.8767895
>> vlimit exceeded for step 3872; vmax = 43.6671186
>> vlimit exceeded for step 3873; vmax = 41.1709759
>> vlimit exceeded for step 3874; vmax = 25.3814721
>> vlimit exceeded for step 3875; vmax = 22.8250856
>> vlimit exceeded for step 3876; vmax = 25.856159
>> vlimit exceeded for step 3877; vmax = 70.1395824
>> vlimit exceeded for step 3878; vmax = 48.6432687
>> vlimit exceeded for step 3879; vmax = 61.5291811
>>
>> NSTEP = 3880 TIME(PS) = 3.880 TEMP(K) = 5546.02 PRESS = 0.0
>> Etot = 43028.3903 EKtot = 25491.5746 EPtot = 17536.8157
>> BOND = 8166.0801 ANGLE = 4429.2956 DIHED = 368.0423
>> 1-4 NB = 747.9220 1-4 EEL = 535.5378 VDWAALS = 2016.9058
>> EELEC = -6600.7087 EHBOND = 0.0000 RESTRAINT = 7873.7409
>> EAMBER (non-restraint) = 9663.0748
>> Ewald error estimate: 0.1727E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3880; vmax = 137.90707
>> vlimit exceeded for step 3881; vmax = 62.7342017
>> vlimit exceeded for step 3882; vmax = 64.2843593
>> vlimit exceeded for step 3883; vmax = 323.558638
>> vlimit exceeded for step 3884; vmax = 81.8592483
>> vlimit exceeded for step 3885; vmax = 37.9182855
>> vlimit exceeded for step 3886; vmax = 37.7833409
>> vlimit exceeded for step 3887; vmax = 79.1398674
>> vlimit exceeded for step 3888; vmax = 24.1661928
>> vlimit exceeded for step 3889; vmax = 25.0741518
>>
>> NSTEP = 3890 TIME(PS) = 3.890 TEMP(K) = 6310.11 PRESS = 0.0
>> Etot = 45032.7551 EKtot = 29003.6212 EPtot = 16029.1338
>> BOND = 7845.8116 ANGLE = 4597.8668 DIHED = 381.1916
>> 1-4 NB = 222.0632 1-4 EEL = 620.7696 VDWAALS = 1432.6646
>> EELEC = -6521.6123 EHBOND = 0.0000 RESTRAINT = 7450.3787
>> EAMBER (non-restraint) = 8578.7552
>> Ewald error estimate: 0.3446E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3890; vmax = 121.233514
>> vlimit exceeded for step 3891; vmax = 56.3589481
>> vlimit exceeded for step 3892; vmax = 109.632584
>> vlimit exceeded for step 3893; vmax = 23.9832116
>> vlimit exceeded for step 3894; vmax = 23.3951926
>> vlimit exceeded for step 3895; vmax = 23.0418767
>> vlimit exceeded for step 3896; vmax = 32.9371926
>> vlimit exceeded for step 3897; vmax = 42.866655
>> vlimit exceeded for step 3898; vmax = 41.4675919
>> vlimit exceeded for step 3899; vmax = 25.2262387
>>
>> NSTEP = 3900 TIME(PS) = 3.900 TEMP(K) = 5313.93 PRESS = 0.0
>> Etot = 43187.5610 EKtot = 24424.7928 EPtot = 18762.7682
>> BOND = 10934.0027 ANGLE = 4444.3870 DIHED = 389.5184
>> 1-4 NB = 396.2739 1-4 EEL = 546.8180 VDWAALS = 1009.3246
>> EELEC = -6475.2454 EHBOND = 0.0000 RESTRAINT = 7517.6891
>> EAMBER (non-restraint) = 11245.0791
>> Ewald error estimate: 0.4802E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3900; vmax = 34.3867704
>> vlimit exceeded for step 3901; vmax = 37.517277
>> vlimit exceeded for step 3902; vmax = 22.7631748
>> vlimit exceeded for step 3903; vmax = 51.4053052
>> vlimit exceeded for step 3904; vmax = 94.4052866
>> vlimit exceeded for step 3905; vmax = 25.3765891
>> vlimit exceeded for step 3906; vmax = 26.8218296
>> vlimit exceeded for step 3907; vmax = 24.0486402
>> vlimit exceeded for step 3908; vmax = 44.4411346
>> vlimit exceeded for step 3909; vmax = 26.1253758
>>
>> NSTEP = 3910 TIME(PS) = 3.910 TEMP(K) = 5831.60 PRESS = 0.0
>> Etot = 41321.4537 EKtot = 26804.2165 EPtot = 14517.2373
>> BOND = 7988.9139 ANGLE = 3927.8657 DIHED = 331.5014
>> 1-4 NB = 164.7419 1-4 EEL = 555.7052 VDWAALS = 1052.9128
>> EELEC = -6498.8329 EHBOND = 0.0000 RESTRAINT = 6994.4294
>> EAMBER (non-restraint) = 7522.8078
>> Ewald error estimate: 0.4292E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3910; vmax = 81.4495289
>> vlimit exceeded for step 3911; vmax = 22.6421137
>> vlimit exceeded for step 3912; vmax = 104.134365
>> vlimit exceeded for step 3913; vmax = 34.3959365
>> vlimit exceeded for step 3914; vmax = 28.0894406
>> vlimit exceeded for step 3915; vmax = 23.6009893
>> vlimit exceeded for step 3916; vmax = 21.0027197
>> vlimit exceeded for step 3917; vmax = 37.5983716
>> vlimit exceeded for step 3918; vmax = 219.526937
>> vlimit exceeded for step 3919; vmax = 68.476133
>>
>> NSTEP = 3920 TIME(PS) = 3.920 TEMP(K) = 5900.42 PRESS = 0.0
>> Etot = 40738.2607 EKtot = 27120.5505 EPtot = 13617.7102
>> BOND = 6050.8820 ANGLE = 4442.5434 DIHED = 296.4173
>> 1-4 NB = 1371.1219 1-4 EEL = 555.1055 VDWAALS = 1241.3464
>> EELEC = -6491.4756 EHBOND = 0.0000 RESTRAINT = 6151.7692
>> EAMBER (non-restraint) = 7465.9410
>> Ewald error estimate: 0.3763E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3920; vmax = 182.163875
>> vlimit exceeded for step 3921; vmax = 119.101816
>> vlimit exceeded for step 3922; vmax = 48.6576033
>> vlimit exceeded for step 3923; vmax = 255.487242
>> vlimit exceeded for step 3924; vmax = 182.410477
>> vlimit exceeded for step 3925; vmax = 101.216151
>> vlimit exceeded for step 3926; vmax = 35.6864145
>> vlimit exceeded for step 3927; vmax = 57.6931474
>> vlimit exceeded for step 3928; vmax = 26.0183254
>> vlimit exceeded for step 3929; vmax = 21.8016495
>>
>> NSTEP = 3930 TIME(PS) = 3.930 TEMP(K) = 6841.50 PRESS = 0.0
>> Etot = 42550.2355 EKtot = 31446.0951 EPtot = 11104.1405
>> BOND = 5879.7932 ANGLE = 4136.9250 DIHED = 364.2072
>> 1-4 NB = 239.0269 1-4 EEL = 528.0468 VDWAALS = 928.3782
>> EELEC = -6445.9599 EHBOND = 0.0000 RESTRAINT = 5473.7231
>> EAMBER (non-restraint) = 5630.4173
>> Ewald error estimate: 0.5408E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3930; vmax = 240.999608
>> vlimit exceeded for step 3931; vmax = 29.6490012
>> vlimit exceeded for step 3932; vmax = 60.2784631
>> vlimit exceeded for step 3933; vmax = 247.318902
>> vlimit exceeded for step 3934; vmax = 32.0696553
>> vlimit exceeded for step 3935; vmax = 33.5540911
>> vlimit exceeded for step 3936; vmax = 29.0661182
>> vlimit exceeded for step 3937; vmax = 30.5641767
>> vlimit exceeded for step 3938; vmax = 75.7615913
>> vlimit exceeded for step 3939; vmax = 819.289586
>>
>> NSTEP = 3940 TIME(PS) = 3.940 TEMP(K) = 6615.84 PRESS = 0.0
>> Etot = 50630.0069 EKtot = 30408.8875 EPtot = 20221.1194
>> BOND = 9862.2745 ANGLE = 3692.6692 DIHED = 359.4979
>> 1-4 NB = 568.2806 1-4 EEL = 554.7754 VDWAALS = 5622.5370
>> EELEC = -6440.6890 EHBOND = 0.0000 RESTRAINT = 6001.7738
>> EAMBER (non-restraint) = 14219.3456
>> Ewald error estimate: 0.4788E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3940; vmax = 23.4760225
>> vlimit exceeded for step 3941; vmax = 20.1152704
>> vlimit exceeded for step 3942; vmax = 21.5856206
>> vlimit exceeded for step 3943; vmax = 25.4239334
>> vlimit exceeded for step 3944; vmax = 35.3649648
>> vlimit exceeded for step 3945; vmax = 24.5876397
>> vlimit exceeded for step 3946; vmax = 24.4085406
>> vlimit exceeded for step 3947; vmax = 51.149433
>> vlimit exceeded for step 3948; vmax = 23.185489
>> vlimit exceeded for step 3949; vmax = 265.342704
>>
>> NSTEP = 3950 TIME(PS) = 3.950 TEMP(K) = 6864.35 PRESS = 0.0
>> Etot = 50906.0250 EKtot = 31551.1034 EPtot = 19354.9216
>> BOND = 11067.1748 ANGLE = 4465.7338 DIHED = 342.6079
>> 1-4 NB = 1064.2378 1-4 EEL = 533.3558 VDWAALS = 2565.7711
>> EELEC = -6398.6749 EHBOND = 0.0000 RESTRAINT = 5714.7153
>> EAMBER (non-restraint) = 13640.2063
>> Ewald error estimate: 0.8783E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3950; vmax = 37259.3301
>> vlimit exceeded for step 3951; vmax = 89.4843111
>> vlimit exceeded for step 3952; vmax = 36.5435867
>> vlimit exceeded for step 3953; vmax = 120.269471
>> vlimit exceeded for step 3954; vmax = 370.632838
>> vlimit exceeded for step 3955; vmax = 33.8446974
>> vlimit exceeded for step 3956; vmax = 63.7671445
>> vlimit exceeded for step 3957; vmax = 1018.03611
>> vlimit exceeded for step 3958; vmax = 30.8130919
>> vlimit exceeded for step 3959; vmax = 462.229439
>>
>> NSTEP = 3960 TIME(PS) = 3.960 TEMP(K) = 7407.05 PRESS = 0.0
>> Etot = 52889.3243 EKtot = 34045.5642 EPtot = 18843.7601
>> BOND = 8417.3111 ANGLE = 4078.5265 DIHED = 369.2561
>> 1-4 NB = 4124.3655 1-4 EEL = 565.9105 VDWAALS = 1062.5151
>> EELEC = -6406.9356 EHBOND = 0.0000 RESTRAINT = 6632.8109
>> EAMBER (non-restraint) = 12210.9492
>> Ewald error estimate: 0.4039E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3960; vmax = 530.964032
>> vlimit exceeded for step 3961; vmax = 287.976526
>> vlimit exceeded for step 3962; vmax = 26.5861493
>> vlimit exceeded for step 3963; vmax = 68.9289077
>> vlimit exceeded for step 3964; vmax = 46.657828
>> vlimit exceeded for step 3965; vmax = 30.0406599
>> vlimit exceeded for step 3966; vmax = 25.5561897
>> vlimit exceeded for step 3967; vmax = 939.285793
>> vlimit exceeded for step 3968; vmax = 36.6472709
>> vlimit exceeded for step 3969; vmax = 22.8106807
>>
>> NSTEP = 3970 TIME(PS) = 3.970 TEMP(K) = 7484.02 PRESS = 0.0
>> Etot = 54784.0145 EKtot = 34399.3684 EPtot = 20384.6461
>> BOND = 11206.4370 ANGLE = 4651.9489 DIHED = 377.4130
>> 1-4 NB = 181.7017 1-4 EEL = 502.1089 VDWAALS = 983.6341
>> EELEC = -6316.8264 EHBOND = 0.0000 RESTRAINT = 8798.2288
>> EAMBER (non-restraint) = 11586.4172
>> Ewald error estimate: 0.1328E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3970; vmax = 29.2625173
>> vlimit exceeded for step 3971; vmax = 53.4631721
>> vlimit exceeded for step 3972; vmax = 93.3269475
>> vlimit exceeded for step 3973; vmax = 25.585114
>> vlimit exceeded for step 3974; vmax = 211.558107
>> vlimit exceeded for step 3975; vmax = 26.2316762
>> vlimit exceeded for step 3976; vmax = 47.1719445
>> vlimit exceeded for step 3977; vmax = 27.249112
>> vlimit exceeded for step 3978; vmax = 25.6267794
>> vlimit exceeded for step 3979; vmax = 23.9830368
>>
>> NSTEP = 3980 TIME(PS) = 3.980 TEMP(K) = 6208.19 PRESS = 0.0
>> Etot = 51447.1982 EKtot = 28535.1787 EPtot = 22912.0195
>> BOND = 13032.7147 ANGLE = 4373.3376 DIHED = 342.7429
>> 1-4 NB = 154.4856 1-4 EEL = 523.4103 VDWAALS = 1044.2658
>> EELEC = -6276.6516 EHBOND = 0.0000 RESTRAINT = 9717.7142
>> EAMBER (non-restraint) = 13194.3054
>> Ewald error estimate: 0.1479E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3980; vmax = 23.027544
>> vlimit exceeded for step 3981; vmax = 46.4366368
>> vlimit exceeded for step 3982; vmax = 27.5376428
>> vlimit exceeded for step 3983; vmax = 24.6347638
>> vlimit exceeded for step 3984; vmax = 23.6900185
>> vlimit exceeded for step 3985; vmax = 43.3407
>> vlimit exceeded for step 3986; vmax = 24.0088535
>> vlimit exceeded for step 3987; vmax = 23.3797641
>> vlimit exceeded for step 3988; vmax = 482.882513
>> vlimit exceeded for step 3989; vmax = 92.9975321
>>
>> NSTEP = 3990 TIME(PS) = 3.990 TEMP(K) = 6663.47 PRESS = 0.0
>> Etot = 49392.0647 EKtot = 30627.7943 EPtot = 18764.2705
>> BOND = 8200.6663 ANGLE = 5163.7362 DIHED = 382.3967
>> 1-4 NB = 1501.1574 1-4 EEL = 575.0795 VDWAALS = 784.9944
>> EELEC = -6296.2864 EHBOND = 0.0000 RESTRAINT = 8452.5264
>> EAMBER (non-restraint) = 10311.7441
>> Ewald error estimate: 0.4026E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 3990; vmax = 61.7531691
>> vlimit exceeded for step 3991; vmax = 44.7576661
>> vlimit exceeded for step 3992; vmax = 26.0847781
>> vlimit exceeded for step 3993; vmax = 666.216473
>> vlimit exceeded for step 3994; vmax = 29.9907698
>> vlimit exceeded for step 3995; vmax = 27.5731035
>> vlimit exceeded for step 3996; vmax = 657.211449
>> vlimit exceeded for step 3997; vmax = 75.4475663
>> vlimit exceeded for step 3998; vmax = 31.3407233
>> vlimit exceeded for step 3999; vmax = 36.4023145
>>check COM velocity, temp: 0.072974 8.02(Removed)
>>
>> NSTEP = 4000 TIME(PS) = 4.000 TEMP(K) = 8004.59 PRESS = 0.0
>> Etot = 54382.4808 EKtot = 36792.1132 EPtot = 17590.3676
>> BOND = 8358.3204 ANGLE = 4476.7581 DIHED = 345.8622
>> 1-4 NB = 1534.5507 1-4 EEL = 584.6077 VDWAALS = 1009.7478
>> EELEC = -6237.6631 EHBOND = 0.0000 RESTRAINT = 7518.1838
>> EAMBER (non-restraint) = 10072.1837
>> Ewald error estimate: 0.5583E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4000; vmax = 100.001251
>> vlimit exceeded for step 4001; vmax = 29.2827774
>> vlimit exceeded for step 4002; vmax = 251.946968
>> vlimit exceeded for step 4003; vmax = 27.5081851
>> vlimit exceeded for step 4004; vmax = 27.9016196
>> vlimit exceeded for step 4005; vmax = 21.5337654
>> vlimit exceeded for step 4006; vmax = 40.2389393
>> vlimit exceeded for step 4007; vmax = 26.4614462
>> vlimit exceeded for step 4008; vmax = 107.481421
>> vlimit exceeded for step 4009; vmax = 25.114632
>>
>> NSTEP = 4010 TIME(PS) = 4.010 TEMP(K) = 7658.53 PRESS = 0.0
>> Etot = 53672.6333 EKtot = 35201.4920 EPtot = 18471.1413
>> BOND = 10144.9468 ANGLE = 4377.1086 DIHED = 315.9586
>> 1-4 NB = 398.9822 1-4 EEL = 498.3197 VDWAALS = 1354.1211
>> EELEC = -6210.2348 EHBOND = 0.0000 RESTRAINT = 7591.9391
>> EAMBER (non-restraint) = 10879.2022
>> Ewald error estimate: 0.4261E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4010; vmax = 50.8258628
>> vlimit exceeded for step 4011; vmax = 29.7862902
>> vlimit exceeded for step 4012; vmax = 23.057819
>> vlimit exceeded for step 4013; vmax = 136.062585
>> vlimit exceeded for step 4014; vmax = 29.3765246
>> vlimit exceeded for step 4015; vmax = 26.6421007
>> vlimit exceeded for step 4016; vmax = 39.9001124
>> vlimit exceeded for step 4017; vmax = 29.5822716
>> vlimit exceeded for step 4018; vmax = 68.773318
>> vlimit exceeded for step 4019; vmax = 22.8609143
>>
>> NSTEP = 4020 TIME(PS) = 4.020 TEMP(K) = 7641.74 PRESS = 0.0
>> Etot = 51042.3897 EKtot = 35124.3119 EPtot = 15918.0778
>> BOND = 9319.1442 ANGLE = 4121.3899 DIHED = 307.7939
>> 1-4 NB = 281.3729 1-4 EEL = 634.5938 VDWAALS = 1228.6190
>> EELEC = -6240.7292 EHBOND = 0.0000 RESTRAINT = 6265.8932
>> EAMBER (non-restraint) = 9652.1846
>> Ewald error estimate: 0.2914E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4020; vmax = 66.7012133
>> vlimit exceeded for step 4021; vmax = 30.1220293
>> vlimit exceeded for step 4022; vmax = 461.107693
>> vlimit exceeded for step 4023; vmax = 49.2082361
>> vlimit exceeded for step 4024; vmax = 35.1921689
>> vlimit exceeded for step 4025; vmax = 26.4232811
>> vlimit exceeded for step 4026; vmax = 29.2066993
>> vlimit exceeded for step 4027; vmax = 25.4844139
>> vlimit exceeded for step 4028; vmax = 22.4224622
>> vlimit exceeded for step 4029; vmax = 27.1740968
>>
>> NSTEP = 4030 TIME(PS) = 4.030 TEMP(K) = 6646.86 PRESS = 0.0
>> Etot = 47176.6334 EKtot = 30551.4726 EPtot = 16625.1607
>> BOND = 9436.1988 ANGLE = 4698.7993 DIHED = 393.3726
>> 1-4 NB = 603.1559 1-4 EEL = 591.2073 VDWAALS = 1320.9616
>> EELEC = -6298.1125 EHBOND = 0.0000 RESTRAINT = 5879.5779
>> EAMBER (non-restraint) = 10745.5828
>> Ewald error estimate: 0.2927E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4030; vmax = 27.8590006
>> vlimit exceeded for step 4031; vmax = 84.5258325
>> vlimit exceeded for step 4032; vmax = 33.2207619
>> vlimit exceeded for step 4033; vmax = 26.9253466
>> vlimit exceeded for step 4034; vmax = 22.3292458
>> vlimit exceeded for step 4035; vmax = 309.347458
>> vlimit exceeded for step 4036; vmax = 47.1432454
>> vlimit exceeded for step 4037; vmax = 21.0036854
>> vlimit exceeded for step 4038; vmax = 22.6956306
>> vlimit exceeded for step 4039; vmax = 20.2104761
>>
>> NSTEP = 4040 TIME(PS) = 4.040 TEMP(K) = 6766.50 PRESS = 0.0
>> Etot = 51033.1805 EKtot = 31101.3481 EPtot = 19931.8324
>> BOND = 13342.2813 ANGLE = 4333.5956 DIHED = 348.7540
>> 1-4 NB = 545.2843 1-4 EEL = 612.4650 VDWAALS = 1315.5604
>> EELEC = -6267.0884 EHBOND = 0.0000 RESTRAINT = 5700.9804
>> EAMBER (non-restraint) = 14230.8520
>> Ewald error estimate: 0.2826E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4040; vmax = 21.8947982
>> vlimit exceeded for step 4041; vmax = 22.0060511
>> vlimit exceeded for step 4042; vmax = 24603.6503
>> vlimit exceeded for step 4043; vmax = 27.554316
>> vlimit exceeded for step 4044; vmax = 341.560592
>> vlimit exceeded for step 4045; vmax = 87.3556926
>> vlimit exceeded for step 4046; vmax = 489.068229
>> vlimit exceeded for step 4047; vmax = 40.2348086
>> vlimit exceeded for step 4048; vmax = 266.13887
>> vlimit exceeded for step 4049; vmax = 32.5316204
>>
>> NSTEP = 4050 TIME(PS) = 4.050 TEMP(K) = 8560.51 PRESS = 0.0
>> Etot = 57625.5055 EKtot = 39347.3173 EPtot = 18278.1882
>> BOND = 10770.2336 ANGLE = 4638.5385 DIHED = 334.2939
>> 1-4 NB = 568.6502 1-4 EEL = 504.9692 VDWAALS = 1035.1583
>> EELEC = -6083.1144 EHBOND = 0.0000 RESTRAINT = 6509.4591
>> EAMBER (non-restraint) = 11768.7291
>> Ewald error estimate: 0.3118E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4050; vmax = 30.8684461
>> vlimit exceeded for step 4051; vmax = 26.1792653
>> vlimit exceeded for step 4052; vmax = 144.120894
>> vlimit exceeded for step 4053; vmax = 547.284227
>> vlimit exceeded for step 4054; vmax = 158.60409
>> vlimit exceeded for step 4055; vmax = 51.3613288
>> vlimit exceeded for step 4056; vmax = 1028.59121
>> vlimit exceeded for step 4057; vmax = 71.9638047
>> vlimit exceeded for step 4058; vmax = 41.306614
>> vlimit exceeded for step 4059; vmax = 37.7102123
>>
>> NSTEP = 4060 TIME(PS) = 4.060 TEMP(K) = 8889.93 PRESS = 0.0
>> Etot = 61759.3642 EKtot = 40861.4467 EPtot = 20897.9175
>> BOND = 9914.6574 ANGLE = 5090.5320 DIHED = 318.7007
>> 1-4 NB = 2904.8299 1-4 EEL = 499.0188 VDWAALS = 1214.1349
>> EELEC = -6153.2472 EHBOND = 0.0000 RESTRAINT = 7109.2912
>> EAMBER (non-restraint) = 13788.6263
>> Ewald error estimate: 0.3856E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4060; vmax = 499.541515
>> vlimit exceeded for step 4061; vmax = 320.032103
>> vlimit exceeded for step 4062; vmax = 46.7502203
>> vlimit exceeded for step 4063; vmax = 693.709266
>> vlimit exceeded for step 4064; vmax = 63.8805715
>> vlimit exceeded for step 4065; vmax = 329.251585
>> vlimit exceeded for step 4066; vmax = 532.074662
>> vlimit exceeded for step 4067; vmax = 29.0519086
>> vlimit exceeded for step 4068; vmax = 28.5397282
>> vlimit exceeded for step 4069; vmax = 102.641123
>>
>> NSTEP = 4070 TIME(PS) = 4.070 TEMP(K) = 9131.78 PRESS = 0.0
>> Etot = 68292.0554 EKtot = 41973.0586 EPtot = 26318.9968
>> BOND = 16433.5207 ANGLE = 4897.0496 DIHED = 308.9649
>> 1-4 NB = 1227.9707 1-4 EEL = 599.4363 VDWAALS = 1320.0982
>> EELEC = -6038.4228 EHBOND = 0.0000 RESTRAINT = 7570.3793
>> EAMBER (non-restraint) = 18748.6175
>> Ewald error estimate: 0.2400E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4070; vmax = 147.322284
>> vlimit exceeded for step 4071; vmax = 30.4390354
>> vlimit exceeded for step 4072; vmax = 26.2310509
>> vlimit exceeded for step 4073; vmax = 78.5870073
>> vlimit exceeded for step 4074; vmax = 22.4418276
>> vlimit exceeded for step 4075; vmax = 47.4622261
>> vlimit exceeded for step 4076; vmax = 152.647905
>> vlimit exceeded for step 4077; vmax = 66.957963
>> vlimit exceeded for step 4078; vmax = 107.108803
>> vlimit exceeded for step 4079; vmax = 23.837945
>>
>> NSTEP = 4080 TIME(PS) = 4.080 TEMP(K) = 8059.38 PRESS = 0.0
>> Etot = 66947.7084 EKtot = 37043.9313 EPtot = 29903.7771
>> BOND = 18631.1482 ANGLE = 4126.0499 DIHED = 376.3319
>> 1-4 NB = 1536.1777 1-4 EEL = 463.4308 VDWAALS = 1553.2348
>> EELEC = -5966.7256 EHBOND = 0.0000 RESTRAINT = 9184.1295
>> EAMBER (non-restraint) = 20719.6476
>> Ewald error estimate: 0.8432E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4080; vmax = 24.927407
>> vlimit exceeded for step 4081; vmax = 22.8349775
>> vlimit exceeded for step 4082; vmax = 33.5879864
>> vlimit exceeded for step 4083; vmax = 27.8115287
>> vlimit exceeded for step 4084; vmax = 40.138027
>> vlimit exceeded for step 4085; vmax = 2704.90296
>> vlimit exceeded for step 4086; vmax = 28.2430271
>> vlimit exceeded for step 4087; vmax = 31.7153405
>> vlimit exceeded for step 4088; vmax = 409.267923
>> vlimit exceeded for step 4089; vmax = 5549.75048
>>
>> NSTEP = 4090 TIME(PS) = 4.090 TEMP(K) = 8927.35 PRESS = 0.0
>> Etot = 97314.2794 EKtot = 41033.4604 EPtot = 56280.8190
>> BOND = 19114.5668 ANGLE = 5112.4147 DIHED = 330.2233
>> 1-4 NB = 25994.4514 1-4 EEL = 464.3619 VDWAALS = 1506.2059
>> EELEC = -5921.7807 EHBOND = 0.0000 RESTRAINT = 9680.3758
>> EAMBER (non-restraint) = 46600.4432
>> Ewald error estimate: 0.2755E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4090; vmax = 54.6483083
>> vlimit exceeded for step 4091; vmax = 23.7446055
>> vlimit exceeded for step 4092; vmax = 86.8168712
>> vlimit exceeded for step 4093; vmax = 34.4921344
>> vlimit exceeded for step 4094; vmax = 154.553179
>> vlimit exceeded for step 4095; vmax = 29.8950902
>> vlimit exceeded for step 4096; vmax = 89.3245129
>> vlimit exceeded for step 4097; vmax = 25.7265803
>> vlimit exceeded for step 4098; vmax = 30.0031541
>> vlimit exceeded for step 4099; vmax = 27.8052789
>>
>> NSTEP = 4100 TIME(PS) = 4.100 TEMP(K) = 8696.26 PRESS = 0.0
>> Etot = 66260.7537 EKtot = 39971.2636 EPtot = 26289.4901
>> BOND = 15731.2235 ANGLE = 4377.6447 DIHED = 370.2377
>> 1-4 NB = 720.8151 1-4 EEL = 513.7255 VDWAALS = 1431.4467
>> EELEC = -5953.4252 EHBOND = 0.0000 RESTRAINT = 9097.8220
>> EAMBER (non-restraint) = 17191.6682
>> Ewald error estimate: 0.3932E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4100; vmax = 24.1924581
>> vlimit exceeded for step 4101; vmax = 30.9105774
>> vlimit exceeded for step 4102; vmax = 2223.78264
>> vlimit exceeded for step 4103; vmax = 45.6645065
>> vlimit exceeded for step 4104; vmax = 537836886.
>> vlimit exceeded for step 4105; vmax = 24.3237551
>> vlimit exceeded for step 4106; vmax = 110.337419
>> vlimit exceeded for step 4107; vmax = 57.3575647
>> vlimit exceeded for step 4108; vmax = 22.6555787
>> vlimit exceeded for step 4109; vmax = 2031.44184
>>
>> NSTEP = 4110 TIME(PS) = 4.110 TEMP(K) = 8599.92 PRESS = 0.0
>> Etot = 69839.5556 EKtot = 39528.4529 EPtot = 30311.1028
>> BOND = 11075.0358 ANGLE = 4428.0604 DIHED = 337.3538
>> 1-4 NB = 9579.9805 1-4 EEL = 576.2564 VDWAALS = 1244.2669
>> EELEC = -6038.1124 EHBOND = 0.0000 RESTRAINT = 9108.2614
>> EAMBER (non-restraint) = 21202.8413
>> Ewald error estimate: 0.6342E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4110; vmax = 30.7897861
>> vlimit exceeded for step 4111; vmax = 112.899781
>> vlimit exceeded for step 4112; vmax = 99.0065733
>> vlimit exceeded for step 4113; vmax = 24.564065
>> vlimit exceeded for step 4114; vmax = 79.6162706
>> vlimit exceeded for step 4115; vmax = 141.56417
>> vlimit exceeded for step 4116; vmax = 775.929236
>> vlimit exceeded for step 4117; vmax = 222.163962
>> vlimit exceeded for step 4118; vmax = 36.6420138
>> vlimit exceeded for step 4119; vmax = 302.850714
>>
>> NSTEP = 4120 TIME(PS) = 4.120 TEMP(K) = 8193.10 PRESS = 0.0
>> Etot = 61038.8915 EKtot = 37658.5595 EPtot = 23380.3320
>> BOND = 9830.8299 ANGLE = 4598.0946 DIHED = 394.5227
>> 1-4 NB = 2613.2671 1-4 EEL = 560.1886 VDWAALS = 1568.9208
>> EELEC = -5937.3507 EHBOND = 0.0000 RESTRAINT = 9751.8590
>> EAMBER (non-restraint) = 13628.4731
>> Ewald error estimate: 0.5298E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4120; vmax = 32.4348345
>> vlimit exceeded for step 4121; vmax = 607.262686
>> vlimit exceeded for step 4122; vmax = 116.381159
>> vlimit exceeded for step 4123; vmax = 28.9997211
>> vlimit exceeded for step 4124; vmax = 67.9963356
>> vlimit exceeded for step 4125; vmax = 29.0652331
>> vlimit exceeded for step 4126; vmax = 44.1639579
>> vlimit exceeded for step 4127; vmax = 23.4842796
>> vlimit exceeded for step 4128; vmax = 64.8138687
>> vlimit exceeded for step 4129; vmax = 83.1321867
>>
>> NSTEP = 4130 TIME(PS) = 4.130 TEMP(K) = 7475.49 PRESS = 0.0
>> Etot = 60807.1871 EKtot = 34360.1668 EPtot = 26447.0203
>> BOND = 14394.0550 ANGLE = 3875.3007 DIHED = 338.1968
>> 1-4 NB = 849.9878 1-4 EEL = 541.6341 VDWAALS = 1220.7476
>> EELEC = -5984.6291 EHBOND = 0.0000 RESTRAINT = 11211.7275
>> EAMBER (non-restraint) = 15235.2928
>> Ewald error estimate: 0.5168E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4130; vmax = 24.1844676
>> vlimit exceeded for step 4131; vmax = 26.7154119
>> vlimit exceeded for step 4132; vmax = 98.973986
>> vlimit exceeded for step 4133; vmax = 23.3899927
>> vlimit exceeded for step 4134; vmax = 109.56985
>> vlimit exceeded for step 4135; vmax = 23.1028015
>> vlimit exceeded for step 4136; vmax = 24.5620491
>> vlimit exceeded for step 4137; vmax = 54.6078004
>> vlimit exceeded for step 4138; vmax = 104.998286
>> vlimit exceeded for step 4139; vmax = 79.3109954
>>
>> NSTEP = 4140 TIME(PS) = 4.140 TEMP(K) = 6986.34 PRESS = 0.0
>> Etot = 58938.9736 EKtot = 32111.8549 EPtot = 26827.1187
>> BOND = 13541.4457 ANGLE = 4458.1442 DIHED = 316.7854
>> 1-4 NB = 1512.8851 1-4 EEL = 623.9568 VDWAALS = 1142.2519
>> EELEC = -5928.8874 EHBOND = 0.0000 RESTRAINT = 11160.5369
>> EAMBER (non-restraint) = 15666.5818
>> Ewald error estimate: 0.2925E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4140; vmax = 177.109244
>> vlimit exceeded for step 4141; vmax = 47.95535
>> vlimit exceeded for step 4142; vmax = 30.1063122
>> vlimit exceeded for step 4143; vmax = 28.6401827
>> vlimit exceeded for step 4144; vmax = 23.5359868
>> vlimit exceeded for step 4145; vmax = 22.4699748
>> vlimit exceeded for step 4146; vmax = 21.8977274
>> vlimit exceeded for step 4147; vmax = 69.7682366
>> vlimit exceeded for step 4148; vmax = 35.9384083
>> vlimit exceeded for step 4149; vmax = 24.109787
>>
>> NSTEP = 4150 TIME(PS) = 4.150 TEMP(K) = 6639.51 PRESS = 0.0
>> Etot = 55486.1624 EKtot = 30517.6939 EPtot = 24968.4686
>> BOND = 12921.4483 ANGLE = 4367.2609 DIHED = 344.5763
>> 1-4 NB = 336.4837 1-4 EEL = 484.8296 VDWAALS = 1062.4759
>> EELEC = -5870.5842 EHBOND = 0.0000 RESTRAINT = 11321.9781
>> EAMBER (non-restraint) = 13646.4905
>> Ewald error estimate: 0.6059E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4150; vmax = 49.9958227
>> vlimit exceeded for step 4151; vmax = 161.862242
>> vlimit exceeded for step 4152; vmax = 29.9460839
>> vlimit exceeded for step 4153; vmax = 26.2935283
>> vlimit exceeded for step 4154; vmax = 412.455573
>> vlimit exceeded for step 4155; vmax = 39.6607041
>> vlimit exceeded for step 4156; vmax = 26.189247
>> vlimit exceeded for step 4157; vmax = 24.1095782
>> vlimit exceeded for step 4158; vmax = 4165.62529
>> vlimit exceeded for step 4159; vmax = 27.3518323
>>
>> NSTEP = 4160 TIME(PS) = 4.160 TEMP(K) = 7014.74 PRESS = 0.0
>> Etot = 52539.6402 EKtot = 32242.3898 EPtot = 20297.2504
>> BOND = 7921.2273 ANGLE = 4477.6362 DIHED = 338.5970
>> 1-4 NB = 821.3704 1-4 EEL = 520.3873 VDWAALS = 1673.0094
>> EELEC = -5889.8440 EHBOND = 0.0000 RESTRAINT = 10434.8667
>> EAMBER (non-restraint) = 9862.3837
>> Ewald error estimate: 0.1280E-04
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4160; vmax = 741.264939
>> vlimit exceeded for step 4161; vmax = 88.3111454
>> vlimit exceeded for step 4162; vmax = 594.344913
>> vlimit exceeded for step 4163; vmax = 123.050306
>> vlimit exceeded for step 4164; vmax = 38.0750667
>> vlimit exceeded for step 4165; vmax = 27.7899148
>> vlimit exceeded for step 4166; vmax = 351.902604
>> vlimit exceeded for step 4167; vmax = 24.046765
>> vlimit exceeded for step 4168; vmax = 21.9308853
>> vlimit exceeded for step 4169; vmax = 23.5903249
>>
>> NSTEP = 4170 TIME(PS) = 4.170 TEMP(K) = 7912.21 PRESS = 0.0
>> Etot = 56986.0484 EKtot = 36367.4960 EPtot = 20618.5523
>> BOND = 10071.5453 ANGLE = 4041.3100 DIHED = 324.2557
>> 1-4 NB = 816.1277 1-4 EEL = 616.5386 VDWAALS = 1223.4182
>> EELEC = -5860.1497 EHBOND = 0.0000 RESTRAINT = 9385.5066
>> EAMBER (non-restraint) = 11233.0458
>> Ewald error estimate: 0.3017E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4170; vmax = 147.839635
>> vlimit exceeded for step 4171; vmax = 59.5266607
>> vlimit exceeded for step 4172; vmax = 143.223678
>> vlimit exceeded for step 4173; vmax = 23.5651157
>> vlimit exceeded for step 4174; vmax = 40.5705492
>> vlimit exceeded for step 4175; vmax = 24.0835772
>> vlimit exceeded for step 4176; vmax = 29.2128744
>> vlimit exceeded for step 4177; vmax = 27.8739693
>> vlimit exceeded for step 4178; vmax = 39.5070707
>> vlimit exceeded for step 4179; vmax = 117.62967
>>
>> NSTEP = 4180 TIME(PS) = 4.180 TEMP(K) = 7307.80 PRESS = 0.0
>> Etot = 55131.4559 EKtot = 33589.3728 EPtot = 21542.0831
>> BOND = 10718.4596 ANGLE = 4932.8715 DIHED = 336.2561
>> 1-4 NB = 813.8439 1-4 EEL = 625.9594 VDWAALS = 1975.2450
>> EELEC = -5846.0545 EHBOND = 0.0000 RESTRAINT = 7985.5022
>> EAMBER (non-restraint) = 13556.5809
>> Ewald error estimate: 0.1518E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4180; vmax = 29.4104809
>> vlimit exceeded for step 4181; vmax = 25.3692503
>> vlimit exceeded for step 4182; vmax = 122.18709
>> vlimit exceeded for step 4183; vmax = 30.4752424
>> vlimit exceeded for step 4184; vmax = 80.2186136
>> vlimit exceeded for step 4185; vmax = 24.6844292
>> vlimit exceeded for step 4186; vmax = 57.5666043
>> vlimit exceeded for step 4187; vmax = 152.468118
>> vlimit exceeded for step 4188; vmax = 392.112014
>> vlimit exceeded for step 4189; vmax = 41.7124063
>>
>> NSTEP = 4190 TIME(PS) = 4.190 TEMP(K) = 7743.19 PRESS = 0.0
>> Etot = 55527.2174 EKtot = 35590.6003 EPtot = 19936.6172
>> BOND = 11435.8058 ANGLE = 4755.7473 DIHED = 365.0382
>> 1-4 NB = 741.0259 1-4 EEL = 525.1068 VDWAALS = 1495.3261
>> EELEC = -5802.8633 EHBOND = 0.0000 RESTRAINT = 6421.4303
>> EAMBER (non-restraint) = 13515.1868
>> Ewald error estimate: 0.7557E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4190; vmax = 26.7479089
>> vlimit exceeded for step 4191; vmax = 36.6293218
>> vlimit exceeded for step 4192; vmax = 30.9209513
>> vlimit exceeded for step 4193; vmax = 24.2909006
>> vlimit exceeded for step 4194; vmax = 24.3050339
>> vlimit exceeded for step 4195; vmax = 43.4904128
>> vlimit exceeded for step 4196; vmax = 32.9534496
>> vlimit exceeded for step 4197; vmax = 31.9281643
>> vlimit exceeded for step 4198; vmax = 84.7291144
>> vlimit exceeded for step 4199; vmax = 25.5210641
>>
>> NSTEP = 4200 TIME(PS) = 4.200 TEMP(K) = 7552.10 PRESS = 0.0
>> Etot = 52957.1748 EKtot = 34712.2878 EPtot = 18244.8870
>> BOND = 9985.5896 ANGLE = 4374.3252 DIHED = 411.6041
>> 1-4 NB = 628.4056 1-4 EEL = 641.2054 VDWAALS = 1369.5055
>> EELEC = -5757.0357 EHBOND = 0.0000 RESTRAINT = 6591.2874
>> EAMBER (non-restraint) = 11653.5997
>> Ewald error estimate: 0.9622E-03
>> ------------------------------------------------------------------------------
>>
>> vlimit exceeded for step 4200; vmax = 23.4371972
>> vlimit exceeded for step 4201; vmax = 91.5103891
>> vlimit exceeded for step 4202; vmax = 67.3116752
>> vlimit exceeded for step 4203; vmax = 27.203153
>> vlimit exceeded for step 4204; vmax = 155.25537
>> vlimit exceeded for step 4205; vmax = 30.3531693
>> vlimit exceeded for step 4206; vmax = 37.3547685
>> vlimit exceeded for step 4207; vmax = 39.1917789
>> vlimit exceeded for step 4209; vmax = 42.7245052
>>
>> NSTEP = 4210 TIME(PS) = 4.210 TEMP(K) = 6760.33 PRESS = 0.0
>> Etot = 50118.9786 EKtot = 31073.0278 EPtot = 19045.9509
>> BOND = 10296.8995 ANGLE = 4512.9476 DIHED = 370.7374
>> 1-4 NB = 764.7809 1-4 EEL = 583.2661 VDWAALS = 937.4081
>> EELEC = -5769.5412 EHBOND = 0.0000 RESTRAINT = 7349.4524
>> EAMBER (non-restraint) = 11696.4985
>> Ewald error estimate: 0.5700E-03
>> ------------------------------------------------------------------------------
>>
>>
>>
-----------------------------------------------------------------------
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Received on Mon Jul 19 2004 - 20:53:01 PDT
