------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/12/2008 at 23:24:10 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod22.out | INPCRD: 116_1XCK_apo_temp320_prod21.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod22.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod22.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 62400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 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 = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 62401.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644715.5963 EKtot = 488493.6730 EPtot = -2133209.2692 BOND = 20466.7534 ANGLE = 54138.7947 DIHED = 76312.4775 1-4 NB = 25204.2776 1-4 EEL = 341059.7135 VDWAALS = 230543.8807 EELEC = -2880935.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 62402.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644711.6982 EKtot = 488162.9369 EPtot = -2132874.6351 BOND = 20335.4592 ANGLE = 54102.3699 DIHED = 76182.3459 1-4 NB = 25353.5905 1-4 EEL = 341255.3434 VDWAALS = 230721.2453 EELEC = -2880824.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 62403.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644712.9727 EKtot = 487966.0887 EPtot = -2132679.0614 BOND = 20493.0580 ANGLE = 53997.6639 DIHED = 76290.9201 1-4 NB = 25209.5098 1-4 EEL = 340981.5235 VDWAALS = 231405.3133 EELEC = -2881057.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 62404.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644707.2961 EKtot = 487462.4347 EPtot = -2132169.7308 BOND = 20559.8614 ANGLE = 54092.5038 DIHED = 76349.8209 1-4 NB = 25182.5691 1-4 EEL = 341074.6145 VDWAALS = 230951.8435 EELEC = -2880380.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 62405.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644715.0332 EKtot = 488517.0239 EPtot = -2133232.0571 BOND = 20713.7195 ANGLE = 54261.7459 DIHED = 76060.7585 1-4 NB = 25230.8600 1-4 EEL = 341163.8356 VDWAALS = 230966.6475 EELEC = -2881629.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 62406.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644713.4526 EKtot = 487448.3423 EPtot = -2132161.7949 BOND = 20229.7419 ANGLE = 54433.6467 DIHED = 76228.7746 1-4 NB = 25314.6797 1-4 EEL = 341083.7200 VDWAALS = 231363.0544 EELEC = -2880815.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 62407.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644716.7215 EKtot = 487497.0416 EPtot = -2132213.7631 BOND = 20371.2573 ANGLE = 54152.8843 DIHED = 76241.4009 1-4 NB = 25192.5634 1-4 EEL = 341191.7114 VDWAALS = 231652.0618 EELEC = -2881015.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 62408.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644714.4205 EKtot = 487599.5613 EPtot = -2132313.9818 BOND = 20460.5165 ANGLE = 54054.7848 DIHED = 76255.6098 1-4 NB = 25267.2020 1-4 EEL = 340994.7439 VDWAALS = 231476.3816 EELEC = -2880823.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 62409.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644714.1103 EKtot = 488167.8737 EPtot = -2132881.9839 BOND = 20258.0371 ANGLE = 54102.6291 DIHED = 76328.5009 1-4 NB = 25132.1649 1-4 EEL = 341150.4347 VDWAALS = 232277.2862 EELEC = -2882131.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 62410.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644708.5984 EKtot = 486954.8419 EPtot = -2131663.4403 BOND = 20364.3790 ANGLE = 54268.9484 DIHED = 76162.6977 1-4 NB = 25342.3556 1-4 EEL = 341131.4691 VDWAALS = 230295.1076 EELEC = -2879228.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 62411.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644705.6235 EKtot = 486945.6183 EPtot = -2131651.2419 BOND = 20598.4747 ANGLE = 54350.0026 DIHED = 76256.3164 1-4 NB = 25267.6679 1-4 EEL = 341115.3457 VDWAALS = 231229.6597 EELEC = -2880468.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 62412.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644711.1032 EKtot = 487377.6843 EPtot = -2132088.7875 BOND = 20488.4026 ANGLE = 54127.7889 DIHED = 76163.5073 1-4 NB = 25140.4652 1-4 EEL = 341200.6059 VDWAALS = 231110.0950 EELEC = -2880319.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 62413.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644712.1054 EKtot = 488319.4444 EPtot = -2133031.5498 BOND = 20375.6566 ANGLE = 54184.1188 DIHED = 76073.3652 1-4 NB = 25326.6236 1-4 EEL = 341370.8581 VDWAALS = 231279.3503 EELEC = -2881641.5225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 62414.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644706.2631 EKtot = 487562.0284 EPtot = -2132268.2915 BOND = 20254.8300 ANGLE = 54302.5019 DIHED = 76221.8550 1-4 NB = 25308.0456 1-4 EEL = 341389.4462 VDWAALS = 232157.3967 EELEC = -2881902.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 62415.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644714.0046 EKtot = 487606.4050 EPtot = -2132320.4096 BOND = 20316.3459 ANGLE = 54204.8613 DIHED = 76209.1394 1-4 NB = 25179.7128 1-4 EEL = 341086.9809 VDWAALS = 230584.3376 EELEC = -2879901.7876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 62416.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644710.2816 EKtot = 487722.1529 EPtot = -2132432.4346 BOND = 20302.7043 ANGLE = 54099.3420 DIHED = 76289.8675 1-4 NB = 25195.4914 1-4 EEL = 340876.2936 VDWAALS = 229810.0715 EELEC = -2879006.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 62417.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644707.3851 EKtot = 486992.5583 EPtot = -2131699.9434 BOND = 20526.7006 ANGLE = 54076.8798 DIHED = 76175.2848 1-4 NB = 25257.2879 1-4 EEL = 341137.2939 VDWAALS = 232312.7721 EELEC = -2881186.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 62418.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644708.7564 EKtot = 487602.5194 EPtot = -2132311.2758 BOND = 20553.6011 ANGLE = 54274.9261 DIHED = 76132.1086 1-4 NB = 25159.2331 1-4 EEL = 341127.9985 VDWAALS = 230973.2008 EELEC = -2880532.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 62419.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644712.7635 EKtot = 487059.0487 EPtot = -2131771.8122 BOND = 20192.0829 ANGLE = 54142.4712 DIHED = 76320.3471 1-4 NB = 25321.7471 1-4 EEL = 341107.6190 VDWAALS = 230759.5789 EELEC = -2879615.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 62420.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644716.6681 EKtot = 487705.5101 EPtot = -2132422.1782 BOND = 20500.6878 ANGLE = 53894.6605 DIHED = 76187.7109 1-4 NB = 25228.7238 1-4 EEL = 341094.2413 VDWAALS = 232234.8866 EELEC = -2881563.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 62421.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644711.1105 EKtot = 487159.5535 EPtot = -2131870.6641 BOND = 20409.0634 ANGLE = 54125.3898 DIHED = 76146.0787 1-4 NB = 25381.8703 1-4 EEL = 340952.6899 VDWAALS = 231325.3553 EELEC = -2880211.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 62422.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644716.3633 EKtot = 487346.9146 EPtot = -2132063.2779 BOND = 20517.4072 ANGLE = 54117.8143 DIHED = 76148.5033 1-4 NB = 25351.1636 1-4 EEL = 341279.4288 VDWAALS = 230940.4771 EELEC = -2880418.0722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 62423.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644710.8313 EKtot = 487681.7773 EPtot = -2132392.6086 BOND = 20386.9396 ANGLE = 54053.9708 DIHED = 76320.7232 1-4 NB = 25317.8998 1-4 EEL = 341210.5493 VDWAALS = 231756.9600 EELEC = -2881439.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 62424.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644716.7231 EKtot = 487458.1186 EPtot = -2132174.8417 BOND = 20276.2835 ANGLE = 54157.9099 DIHED = 76293.2505 1-4 NB = 25256.5703 1-4 EEL = 340879.8607 VDWAALS = 230498.0607 EELEC = -2879536.7773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 62425.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644712.9761 EKtot = 486981.6159 EPtot = -2131694.5920 BOND = 20417.4167 ANGLE = 53942.5286 DIHED = 76407.2269 1-4 NB = 25366.2116 1-4 EEL = 341202.1241 VDWAALS = 230364.2312 EELEC = -2879394.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 62426.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644710.1913 EKtot = 487959.4926 EPtot = -2132669.6840 BOND = 20545.7435 ANGLE = 53883.3246 DIHED = 76342.7170 1-4 NB = 25210.2077 1-4 EEL = 341121.4907 VDWAALS = 230872.3238 EELEC = -2880645.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 62427.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644716.6917 EKtot = 488348.9709 EPtot = -2133065.6626 BOND = 20607.1051 ANGLE = 54097.0212 DIHED = 76332.8297 1-4 NB = 25292.1976 1-4 EEL = 340937.9584 VDWAALS = 231824.2501 EELEC = -2882157.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 62428.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644707.1696 EKtot = 488055.9677 EPtot = -2132763.1373 BOND = 20639.8853 ANGLE = 54390.5922 DIHED = 76361.3061 1-4 NB = 25240.2009 1-4 EEL = 340999.5737 VDWAALS = 231174.4253 EELEC = -2881569.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 62429.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644711.2679 EKtot = 487808.6771 EPtot = -2132519.9450 BOND = 20386.7618 ANGLE = 54249.0890 DIHED = 76326.0683 1-4 NB = 25282.6277 1-4 EEL = 341110.6547 VDWAALS = 230841.3769 EELEC = -2880716.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 62430.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644715.3898 EKtot = 488401.8805 EPtot = -2133117.2703 BOND = 20360.0977 ANGLE = 54242.6807 DIHED = 76321.1780 1-4 NB = 25296.6017 1-4 EEL = 341080.6908 VDWAALS = 232685.5912 EELEC = -2883104.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 62431.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644707.4401 EKtot = 487473.8412 EPtot = -2132181.2813 BOND = 20563.4197 ANGLE = 54560.7744 DIHED = 76386.0356 1-4 NB = 25335.8419 1-4 EEL = 341170.4002 VDWAALS = 231431.2574 EELEC = -2881629.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 62432.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644709.3960 EKtot = 487158.9678 EPtot = -2131868.3638 BOND = 20524.2745 ANGLE = 54495.7241 DIHED = 76165.3530 1-4 NB = 25266.2142 1-4 EEL = 340832.0081 VDWAALS = 231633.7105 EELEC = -2880785.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 62433.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644711.3053 EKtot = 487616.2314 EPtot = -2132327.5366 BOND = 20500.0996 ANGLE = 54318.0884 DIHED = 76529.4121 1-4 NB = 25393.1737 1-4 EEL = 341464.9678 VDWAALS = 232170.3482 EELEC = -2882703.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 62434.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644710.8752 EKtot = 487321.8638 EPtot = -2132032.7390 BOND = 20472.2731 ANGLE = 54469.8043 DIHED = 76287.5837 1-4 NB = 25383.3069 1-4 EEL = 341367.6160 VDWAALS = 229896.8748 EELEC = -2879910.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 62435.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644710.1878 EKtot = 487858.0954 EPtot = -2132568.2831 BOND = 20612.1711 ANGLE = 54645.5736 DIHED = 76317.3506 1-4 NB = 25182.9868 1-4 EEL = 340899.5277 VDWAALS = 231951.1930 EELEC = -2882177.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 62436.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644714.4235 EKtot = 487729.1022 EPtot = -2132443.5257 BOND = 20481.4215 ANGLE = 54071.8198 DIHED = 76310.8695 1-4 NB = 25298.3415 1-4 EEL = 341332.8681 VDWAALS = 230900.2715 EELEC = -2880839.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 62437.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644713.9884 EKtot = 487443.6103 EPtot = -2132157.5987 BOND = 20504.8467 ANGLE = 54288.9616 DIHED = 76208.1704 1-4 NB = 25232.3769 1-4 EEL = 341103.3138 VDWAALS = 231118.0355 EELEC = -2880613.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 62438.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644712.9837 EKtot = 487664.1084 EPtot = -2132377.0921 BOND = 20439.5041 ANGLE = 54677.7122 DIHED = 76440.5031 1-4 NB = 25331.3393 1-4 EEL = 341199.9094 VDWAALS = 231989.6781 EELEC = -2882455.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 62439.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644708.5093 EKtot = 487153.7764 EPtot = -2131862.2857 BOND = 20592.6268 ANGLE = 54418.7572 DIHED = 76339.8537 1-4 NB = 25093.5296 1-4 EEL = 340967.7198 VDWAALS = 231103.2826 EELEC = -2880378.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 62440.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644710.8871 EKtot = 488055.4615 EPtot = -2132766.3486 BOND = 20556.1990 ANGLE = 54243.2261 DIHED = 76289.7749 1-4 NB = 25367.0042 1-4 EEL = 341249.3772 VDWAALS = 230265.0541 EELEC = -2880736.9841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 62441.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644710.6854 EKtot = 487535.8176 EPtot = -2132246.5030 BOND = 20542.4645 ANGLE = 54381.6008 DIHED = 76273.4382 1-4 NB = 25298.2481 1-4 EEL = 341085.0522 VDWAALS = 231184.5726 EELEC = -2881011.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 62442.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644716.5214 EKtot = 488247.7990 EPtot = -2132964.3204 BOND = 20548.2141 ANGLE = 54407.4112 DIHED = 76221.0531 1-4 NB = 25243.1203 1-4 EEL = 341132.9100 VDWAALS = 232551.4628 EELEC = -2883068.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 62443.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644712.6442 EKtot = 487565.6048 EPtot = -2132278.2489 BOND = 20488.3274 ANGLE = 54825.4190 DIHED = 76359.0098 1-4 NB = 25233.1195 1-4 EEL = 340940.9435 VDWAALS = 231339.6467 EELEC = -2881464.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 62444.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644712.4203 EKtot = 487298.5489 EPtot = -2132010.9692 BOND = 20678.4831 ANGLE = 54270.8072 DIHED = 76359.1539 1-4 NB = 25278.4124 1-4 EEL = 341223.6338 VDWAALS = 230101.2411 EELEC = -2879922.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 62445.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644711.6001 EKtot = 487331.3184 EPtot = -2132042.9185 BOND = 20379.0056 ANGLE = 54641.2350 DIHED = 76337.1653 1-4 NB = 25248.6664 1-4 EEL = 341288.4325 VDWAALS = 231891.2555 EELEC = -2881828.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 62446.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644712.1684 EKtot = 487763.9270 EPtot = -2132476.0954 BOND = 20575.1843 ANGLE = 54508.3488 DIHED = 76327.8528 1-4 NB = 25259.0345 1-4 EEL = 341196.5009 VDWAALS = 230080.1116 EELEC = -2880423.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 62447.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644713.9977 EKtot = 487641.4715 EPtot = -2132355.4692 BOND = 20690.8840 ANGLE = 54407.1409 DIHED = 76332.4283 1-4 NB = 25342.1948 1-4 EEL = 341014.6125 VDWAALS = 231104.1426 EELEC = -2881246.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 62448.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644715.7271 EKtot = 487484.2895 EPtot = -2132200.0166 BOND = 20441.1816 ANGLE = 54298.4039 DIHED = 76368.7922 1-4 NB = 25244.6304 1-4 EEL = 341289.3700 VDWAALS = 230663.2551 EELEC = -2880505.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 62449.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644705.8590 EKtot = 487427.8679 EPtot = -2132133.7269 BOND = 20496.2984 ANGLE = 54179.7007 DIHED = 76134.0829 1-4 NB = 25333.3635 1-4 EEL = 341152.4597 VDWAALS = 231065.5625 EELEC = -2880495.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 62450.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644711.5784 EKtot = 488025.6041 EPtot = -2132737.1825 BOND = 20496.8154 ANGLE = 54285.4635 DIHED = 76246.3388 1-4 NB = 25357.7194 1-4 EEL = 341096.8667 VDWAALS = 231046.7902 EELEC = -2881267.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 62451.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644711.1200 EKtot = 488149.1415 EPtot = -2132860.2615 BOND = 20474.3360 ANGLE = 54192.9144 DIHED = 76216.0136 1-4 NB = 25278.5567 1-4 EEL = 340917.1045 VDWAALS = 231361.2548 EELEC = -2881300.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 62452.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644710.9808 EKtot = 488695.4030 EPtot = -2133406.3838 BOND = 20340.2283 ANGLE = 54503.8583 DIHED = 76193.1243 1-4 NB = 25310.0320 1-4 EEL = 340929.4334 VDWAALS = 230619.3132 EELEC = -2881302.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 62453.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644706.0113 EKtot = 487329.1026 EPtot = -2132035.1138 BOND = 20582.9524 ANGLE = 54073.5716 DIHED = 76185.2586 1-4 NB = 25368.4123 1-4 EEL = 341464.9691 VDWAALS = 229774.6595 EELEC = -2879484.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 62454.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644710.9958 EKtot = 488329.8551 EPtot = -2133040.8509 BOND = 20387.8199 ANGLE = 54235.1792 DIHED = 76050.8770 1-4 NB = 25411.3363 1-4 EEL = 341191.5941 VDWAALS = 230284.4755 EELEC = -2880602.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 62455.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644715.9074 EKtot = 487246.7706 EPtot = -2131962.6779 BOND = 20389.7802 ANGLE = 54292.3853 DIHED = 76284.8891 1-4 NB = 25171.9570 1-4 EEL = 341388.4138 VDWAALS = 231597.7898 EELEC = -2881087.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 62456.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644708.8538 EKtot = 486751.2182 EPtot = -2131460.0720 BOND = 20499.0491 ANGLE = 54312.6611 DIHED = 76204.1879 1-4 NB = 25362.8042 1-4 EEL = 341273.6957 VDWAALS = 230786.7124 EELEC = -2879899.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 62457.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644708.8560 EKtot = 487411.9769 EPtot = -2132120.8329 BOND = 20372.8260 ANGLE = 54407.9637 DIHED = 76240.2954 1-4 NB = 25261.6255 1-4 EEL = 341184.9920 VDWAALS = 231272.1867 EELEC = -2880860.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 62458.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644715.7334 EKtot = 487668.4031 EPtot = -2132384.1365 BOND = 20417.8670 ANGLE = 54318.2200 DIHED = 76193.4864 1-4 NB = 25299.1132 1-4 EEL = 341235.6302 VDWAALS = 231582.1045 EELEC = -2881430.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 62459.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644710.3885 EKtot = 487395.9905 EPtot = -2132106.3791 BOND = 20690.0062 ANGLE = 54249.2255 DIHED = 76157.9217 1-4 NB = 25262.8450 1-4 EEL = 341121.1043 VDWAALS = 230840.1418 EELEC = -2880427.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 62460.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644706.6538 EKtot = 487082.8968 EPtot = -2131789.5505 BOND = 20477.5205 ANGLE = 54329.5046 DIHED = 76388.0955 1-4 NB = 25281.6319 1-4 EEL = 341106.0295 VDWAALS = 230358.8612 EELEC = -2879731.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 62461.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644711.7536 EKtot = 488389.9044 EPtot = -2133101.6580 BOND = 20570.6755 ANGLE = 54234.3403 DIHED = 76293.4728 1-4 NB = 25304.0753 1-4 EEL = 341032.2757 VDWAALS = 230879.1033 EELEC = -2881415.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 62462.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644704.4488 EKtot = 486845.5870 EPtot = -2131550.0357 BOND = 20668.2934 ANGLE = 54542.4129 DIHED = 76436.3255 1-4 NB = 25297.8798 1-4 EEL = 341014.0287 VDWAALS = 231703.1310 EELEC = -2881212.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 62463.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644709.6324 EKtot = 487198.0317 EPtot = -2131907.6641 BOND = 20226.0501 ANGLE = 54381.2254 DIHED = 76332.6600 1-4 NB = 25353.5661 1-4 EEL = 341143.5213 VDWAALS = 230633.5941 EELEC = -2879978.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 62464.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644711.5040 EKtot = 488118.5355 EPtot = -2132830.0395 BOND = 20605.7424 ANGLE = 54297.6986 DIHED = 76326.2887 1-4 NB = 25261.5643 1-4 EEL = 341015.8001 VDWAALS = 230782.7965 EELEC = -2881119.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 62465.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644706.4329 EKtot = 488145.7844 EPtot = -2132852.2173 BOND = 20713.4411 ANGLE = 54388.0868 DIHED = 76315.2107 1-4 NB = 25273.3199 1-4 EEL = 341309.1606 VDWAALS = 230114.6054 EELEC = -2880966.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 62466.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644713.7776 EKtot = 486920.4733 EPtot = -2131634.2509 BOND = 20476.6423 ANGLE = 54393.9327 DIHED = 76301.2532 1-4 NB = 25304.9069 1-4 EEL = 341534.4067 VDWAALS = 229628.7045 EELEC = -2879274.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 62467.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644714.3620 EKtot = 487622.8816 EPtot = -2132337.2435 BOND = 20552.7552 ANGLE = 54172.2998 DIHED = 76212.9840 1-4 NB = 25298.7295 1-4 EEL = 341325.8455 VDWAALS = 232022.1587 EELEC = -2881922.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 62468.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644715.8735 EKtot = 487956.1784 EPtot = -2132672.0519 BOND = 20500.5866 ANGLE = 54307.1647 DIHED = 76339.9735 1-4 NB = 25314.9949 1-4 EEL = 341084.9804 VDWAALS = 229845.5581 EELEC = -2880065.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 62469.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644710.1923 EKtot = 487875.2907 EPtot = -2132585.4831 BOND = 20564.4480 ANGLE = 54265.5602 DIHED = 76262.7505 1-4 NB = 25266.7567 1-4 EEL = 341342.7742 VDWAALS = 230451.8293 EELEC = -2880739.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 62470.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644712.9249 EKtot = 487887.8047 EPtot = -2132600.7296 BOND = 20667.5164 ANGLE = 53857.6473 DIHED = 76148.3244 1-4 NB = 25354.8800 1-4 EEL = 341118.1783 VDWAALS = 230793.9723 EELEC = -2880541.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 62471.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644708.4216 EKtot = 487493.3979 EPtot = -2132201.8195 BOND = 20524.4438 ANGLE = 54235.8232 DIHED = 76125.6041 1-4 NB = 25341.5563 1-4 EEL = 341259.4454 VDWAALS = 229690.1775 EELEC = -2879378.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 62472.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644707.4188 EKtot = 487735.2850 EPtot = -2132442.7038 BOND = 20475.7716 ANGLE = 54622.9796 DIHED = 76319.9384 1-4 NB = 25158.8419 1-4 EEL = 340960.5931 VDWAALS = 232089.0478 EELEC = -2882069.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 62473.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644711.9212 EKtot = 487305.3056 EPtot = -2132017.2268 BOND = 20372.1528 ANGLE = 54218.0370 DIHED = 76217.6867 1-4 NB = 25299.2758 1-4 EEL = 341287.5680 VDWAALS = 230963.6366 EELEC = -2880375.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 62474.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644716.8356 EKtot = 487890.3249 EPtot = -2132607.1605 BOND = 20212.6029 ANGLE = 54650.2355 DIHED = 76279.1503 1-4 NB = 25312.9883 1-4 EEL = 341338.4171 VDWAALS = 229467.3811 EELEC = -2879867.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 62475.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644715.5883 EKtot = 488321.2379 EPtot = -2133036.8261 BOND = 20517.6091 ANGLE = 54530.1736 DIHED = 76222.7571 1-4 NB = 25211.1425 1-4 EEL = 341068.9843 VDWAALS = 231307.3124 EELEC = -2881894.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 62476.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644712.9453 EKtot = 487515.6098 EPtot = -2132228.5551 BOND = 20423.5823 ANGLE = 54303.9105 DIHED = 76312.6164 1-4 NB = 25286.1726 1-4 EEL = 341622.9256 VDWAALS = 230450.5913 EELEC = -2880628.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 62477.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644708.8288 EKtot = 487534.0426 EPtot = -2132242.8714 BOND = 20673.2495 ANGLE = 54249.6849 DIHED = 76179.7645 1-4 NB = 25312.7711 1-4 EEL = 341271.0488 VDWAALS = 229346.9120 EELEC = -2879276.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 62478.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644717.3378 EKtot = 487433.4674 EPtot = -2132150.8051 BOND = 20521.2785 ANGLE = 54593.6925 DIHED = 76417.4997 1-4 NB = 25319.7584 1-4 EEL = 341451.5781 VDWAALS = 231261.2478 EELEC = -2881715.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 62479.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644718.1855 EKtot = 488007.1486 EPtot = -2132725.3341 BOND = 20463.9906 ANGLE = 54319.9544 DIHED = 76299.3047 1-4 NB = 25306.2743 1-4 EEL = 341106.1022 VDWAALS = 230618.3888 EELEC = -2880839.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 62480.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644718.7561 EKtot = 488267.8748 EPtot = -2132986.6309 BOND = 20426.2721 ANGLE = 54198.9251 DIHED = 76270.1342 1-4 NB = 25286.9633 1-4 EEL = 341388.3028 VDWAALS = 230812.7272 EELEC = -2881369.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 62481.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644711.7967 EKtot = 488199.3692 EPtot = -2132911.1659 BOND = 20485.5712 ANGLE = 54293.1450 DIHED = 76280.0169 1-4 NB = 25259.4258 1-4 EEL = 341047.1785 VDWAALS = 231907.3575 EELEC = -2882183.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 62482.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644710.2090 EKtot = 487966.5984 EPtot = -2132676.8074 BOND = 20447.2819 ANGLE = 54409.6218 DIHED = 76265.2864 1-4 NB = 25341.9491 1-4 EEL = 341079.9916 VDWAALS = 230571.4404 EELEC = -2880792.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 62483.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644710.7416 EKtot = 487770.3847 EPtot = -2132481.1263 BOND = 20373.6111 ANGLE = 54389.8342 DIHED = 76340.3864 1-4 NB = 25320.7298 1-4 EEL = 341121.5398 VDWAALS = 231335.7472 EELEC = -2881362.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 62484.000 TEMP(K) = 318.15 PRESS = 0.0 Etot = -1644712.1957 EKtot = 486682.6152 EPtot = -2131394.8110 BOND = 20408.9005 ANGLE = 54152.1418 DIHED = 76404.8447 1-4 NB = 25276.2791 1-4 EEL = 341134.4102 VDWAALS = 230025.9340 EELEC = -2878797.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 62485.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644713.9692 EKtot = 487199.7776 EPtot = -2131913.7468 BOND = 20316.3530 ANGLE = 54314.1669 DIHED = 76291.6699 1-4 NB = 25240.1694 1-4 EEL = 341027.4773 VDWAALS = 230223.1959 EELEC = -2879326.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 62486.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644711.8452 EKtot = 487246.7998 EPtot = -2131958.6450 BOND = 20533.4485 ANGLE = 54151.4704 DIHED = 76215.5116 1-4 NB = 25229.3154 1-4 EEL = 341018.3680 VDWAALS = 230294.3402 EELEC = -2879401.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 62487.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644712.6486 EKtot = 488323.2649 EPtot = -2133035.9135 BOND = 20401.4423 ANGLE = 54522.6030 DIHED = 76258.3684 1-4 NB = 25212.6295 1-4 EEL = 341141.8565 VDWAALS = 231206.0805 EELEC = -2881778.8937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 62488.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644717.4412 EKtot = 488366.4928 EPtot = -2133083.9340 BOND = 20386.4857 ANGLE = 54293.2746 DIHED = 76316.3412 1-4 NB = 25326.1862 1-4 EEL = 341265.3609 VDWAALS = 230896.0502 EELEC = -2881567.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 62489.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644703.2888 EKtot = 488101.6904 EPtot = -2132804.9792 BOND = 20434.6459 ANGLE = 54547.4692 DIHED = 76290.5272 1-4 NB = 25134.8820 1-4 EEL = 341272.6148 VDWAALS = 231274.3087 EELEC = -2881759.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 62490.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644705.4630 EKtot = 486855.3309 EPtot = -2131560.7939 BOND = 20683.2780 ANGLE = 54274.0695 DIHED = 76259.4129 1-4 NB = 25184.4405 1-4 EEL = 341176.4119 VDWAALS = 231645.1172 EELEC = -2880783.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 62491.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644708.1924 EKtot = 488066.4985 EPtot = -2132774.6909 BOND = 20439.0075 ANGLE = 54408.1652 DIHED = 76328.6910 1-4 NB = 25348.3812 1-4 EEL = 341252.5803 VDWAALS = 230700.6118 EELEC = -2881252.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 62492.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644707.9149 EKtot = 487489.3967 EPtot = -2132197.3116 BOND = 20645.2971 ANGLE = 54249.0730 DIHED = 76366.1502 1-4 NB = 25273.7933 1-4 EEL = 341122.5833 VDWAALS = 230087.6107 EELEC = -2879941.8192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 62493.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644708.9121 EKtot = 486871.4096 EPtot = -2131580.3217 BOND = 20383.5294 ANGLE = 54490.3107 DIHED = 76334.8755 1-4 NB = 25314.4904 1-4 EEL = 341222.8298 VDWAALS = 231005.2986 EELEC = -2880331.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 62494.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644720.9729 EKtot = 488684.6505 EPtot = -2133405.6233 BOND = 20416.5592 ANGLE = 54311.5690 DIHED = 76155.3757 1-4 NB = 25343.5850 1-4 EEL = 341198.0618 VDWAALS = 230882.7681 EELEC = -2881713.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 62495.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644716.9951 EKtot = 487702.4765 EPtot = -2132419.4716 BOND = 20367.6021 ANGLE = 54232.4846 DIHED = 76147.6672 1-4 NB = 25351.0982 1-4 EEL = 341097.5115 VDWAALS = 230758.7707 EELEC = -2880374.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 62496.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644712.3215 EKtot = 487512.7135 EPtot = -2132225.0349 BOND = 20418.7972 ANGLE = 54546.7837 DIHED = 76266.4979 1-4 NB = 25323.1400 1-4 EEL = 341157.8724 VDWAALS = 230244.7889 EELEC = -2880182.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 62497.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644712.3137 EKtot = 488424.6524 EPtot = -2133136.9661 BOND = 20353.7244 ANGLE = 54369.8828 DIHED = 76292.8130 1-4 NB = 25291.2550 1-4 EEL = 341120.1580 VDWAALS = 231892.8878 EELEC = -2882457.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 62498.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644707.0514 EKtot = 487179.2548 EPtot = -2131886.3062 BOND = 20344.6132 ANGLE = 54474.5048 DIHED = 76251.3107 1-4 NB = 25253.6456 1-4 EEL = 341024.9999 VDWAALS = 231322.8708 EELEC = -2880558.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 62499.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644714.2912 EKtot = 488339.1563 EPtot = -2133053.4475 BOND = 20548.4911 ANGLE = 54309.2766 DIHED = 76250.6982 1-4 NB = 25321.1250 1-4 EEL = 340973.1402 VDWAALS = 230238.8227 EELEC = -2880695.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 62500.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644703.1977 EKtot = 487290.5672 EPtot = -2131993.7649 BOND = 20551.0570 ANGLE = 54368.2536 DIHED = 76292.0185 1-4 NB = 25261.7219 1-4 EEL = 341301.0101 VDWAALS = 231108.2189 EELEC = -2880876.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 62501.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644713.1390 EKtot = 488712.8648 EPtot = -2133426.0038 BOND = 20435.8178 ANGLE = 54221.9202 DIHED = 76054.0331 1-4 NB = 25280.8434 1-4 EEL = 341743.7275 VDWAALS = 231337.1236 EELEC = -2882499.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 62502.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644712.4488 EKtot = 487659.3426 EPtot = -2132371.7914 BOND = 20390.9981 ANGLE = 54164.1456 DIHED = 76390.2344 1-4 NB = 25313.3806 1-4 EEL = 341078.4680 VDWAALS = 230108.5957 EELEC = -2879817.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 62503.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644714.0250 EKtot = 487660.4022 EPtot = -2132374.4272 BOND = 20417.0848 ANGLE = 54453.0318 DIHED = 76329.7161 1-4 NB = 25228.8218 1-4 EEL = 341249.1089 VDWAALS = 231296.0865 EELEC = -2881348.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 62504.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644713.0665 EKtot = 487360.6430 EPtot = -2132073.7095 BOND = 20461.3913 ANGLE = 54502.2799 DIHED = 76100.5763 1-4 NB = 25391.5677 1-4 EEL = 341501.0387 VDWAALS = 230088.0531 EELEC = -2880118.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 62505.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644709.0989 EKtot = 487332.8595 EPtot = -2132041.9584 BOND = 20652.3431 ANGLE = 54680.9987 DIHED = 76311.8497 1-4 NB = 25266.2545 1-4 EEL = 340967.4459 VDWAALS = 230615.2865 EELEC = -2880536.1368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 62506.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644719.3115 EKtot = 488362.5687 EPtot = -2133081.8803 BOND = 20547.1725 ANGLE = 54099.8130 DIHED = 76284.8738 1-4 NB = 25209.7398 1-4 EEL = 341478.6593 VDWAALS = 232043.8739 EELEC = -2882746.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 62507.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644710.0302 EKtot = 488148.5490 EPtot = -2132858.5792 BOND = 20543.3705 ANGLE = 54358.1208 DIHED = 76190.8085 1-4 NB = 25321.8255 1-4 EEL = 341373.9419 VDWAALS = 230528.2723 EELEC = -2881174.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 62508.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644710.9798 EKtot = 488476.3114 EPtot = -2133187.2911 BOND = 20488.8593 ANGLE = 54537.3114 DIHED = 76154.9812 1-4 NB = 25313.9435 1-4 EEL = 341393.3250 VDWAALS = 229784.4707 EELEC = -2880860.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 62509.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644714.9718 EKtot = 487779.2870 EPtot = -2132494.2588 BOND = 20519.3569 ANGLE = 54272.0057 DIHED = 76135.8231 1-4 NB = 25301.8773 1-4 EEL = 341419.2320 VDWAALS = 230958.6930 EELEC = -2881101.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 62510.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644711.7087 EKtot = 487254.7482 EPtot = -2131966.4570 BOND = 20470.9284 ANGLE = 54409.7366 DIHED = 76329.4363 1-4 NB = 25358.3759 1-4 EEL = 341245.7554 VDWAALS = 230159.8692 EELEC = -2879940.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 62511.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644710.3133 EKtot = 487542.6541 EPtot = -2132252.9674 BOND = 20432.8311 ANGLE = 54409.1839 DIHED = 76140.6234 1-4 NB = 25253.5197 1-4 EEL = 341406.3076 VDWAALS = 231192.2109 EELEC = -2881087.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 62512.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644710.3363 EKtot = 487354.2325 EPtot = -2132064.5688 BOND = 20471.3549 ANGLE = 54151.3034 DIHED = 76322.8404 1-4 NB = 25310.4787 1-4 EEL = 341312.3961 VDWAALS = 231921.5285 EELEC = -2881554.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 62513.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644705.0627 EKtot = 487802.0359 EPtot = -2132507.0987 BOND = 20364.8613 ANGLE = 54629.8619 DIHED = 76239.3813 1-4 NB = 25415.5299 1-4 EEL = 341162.4074 VDWAALS = 232017.5604 EELEC = -2882336.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 62514.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644709.7770 EKtot = 487382.2400 EPtot = -2132092.0169 BOND = 20601.3875 ANGLE = 54236.4676 DIHED = 76244.4468 1-4 NB = 25101.2644 1-4 EEL = 341275.6724 VDWAALS = 230470.9072 EELEC = -2880022.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 62515.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644711.1493 EKtot = 487751.7710 EPtot = -2132462.9203 BOND = 20576.4130 ANGLE = 53892.0562 DIHED = 76050.5842 1-4 NB = 25182.9349 1-4 EEL = 341364.0204 VDWAALS = 229643.8478 EELEC = -2879172.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 62516.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644706.9357 EKtot = 487324.4721 EPtot = -2132031.4078 BOND = 20250.2805 ANGLE = 54773.8996 DIHED = 76400.7110 1-4 NB = 25176.5347 1-4 EEL = 341209.7110 VDWAALS = 230034.3285 EELEC = -2879876.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 62517.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644709.1016 EKtot = 487068.8893 EPtot = -2131777.9909 BOND = 20589.4063 ANGLE = 54423.7645 DIHED = 76459.5285 1-4 NB = 25220.6331 1-4 EEL = 341099.6606 VDWAALS = 230468.6573 EELEC = -2880039.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 62518.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644714.3354 EKtot = 487330.4979 EPtot = -2132044.8333 BOND = 20262.4429 ANGLE = 54235.8607 DIHED = 76104.2014 1-4 NB = 25266.8052 1-4 EEL = 341383.1128 VDWAALS = 232000.6606 EELEC = -2881297.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 62519.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644710.8139 EKtot = 486848.1590 EPtot = -2131558.9729 BOND = 20411.6220 ANGLE = 54387.7273 DIHED = 76299.7153 1-4 NB = 25195.4834 1-4 EEL = 341063.5079 VDWAALS = 230412.5841 EELEC = -2879329.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 62520.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644718.2492 EKtot = 488730.2414 EPtot = -2133448.4906 BOND = 20388.4910 ANGLE = 53965.5273 DIHED = 76191.0720 1-4 NB = 25345.9220 1-4 EEL = 341334.9648 VDWAALS = 231251.5589 EELEC = -2881926.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 62521.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644715.6411 EKtot = 486919.4040 EPtot = -2131635.0451 BOND = 20449.5586 ANGLE = 54258.5881 DIHED = 76216.2599 1-4 NB = 25234.7434 1-4 EEL = 341095.9797 VDWAALS = 229549.4495 EELEC = -2878439.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 62522.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644710.5585 EKtot = 487534.9353 EPtot = -2132245.4938 BOND = 20341.8699 ANGLE = 54351.5251 DIHED = 76326.7184 1-4 NB = 25209.5267 1-4 EEL = 341240.4672 VDWAALS = 230730.6196 EELEC = -2880446.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 62523.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644711.9779 EKtot = 487661.4474 EPtot = -2132373.4253 BOND = 20576.8470 ANGLE = 54115.9897 DIHED = 76306.9118 1-4 NB = 25253.0456 1-4 EEL = 341176.1190 VDWAALS = 231719.4123 EELEC = -2881521.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 62524.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644717.4414 EKtot = 488201.8231 EPtot = -2132919.2645 BOND = 20394.7386 ANGLE = 54048.0486 DIHED = 76191.7350 1-4 NB = 25269.8723 1-4 EEL = 341195.4524 VDWAALS = 230986.7058 EELEC = -2881005.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 62525.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644706.9879 EKtot = 487135.5916 EPtot = -2131842.5795 BOND = 20573.4812 ANGLE = 54290.1572 DIHED = 76181.4305 1-4 NB = 25382.9385 1-4 EEL = 341299.6275 VDWAALS = 232908.0187 EELEC = -2882478.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 62526.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644712.4780 EKtot = 487624.1209 EPtot = -2132336.5989 BOND = 20294.1187 ANGLE = 54285.3299 DIHED = 76308.9599 1-4 NB = 25255.5803 1-4 EEL = 341196.8711 VDWAALS = 232371.8965 EELEC = -2882049.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 62527.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644709.6241 EKtot = 487845.0778 EPtot = -2132554.7020 BOND = 20514.9448 ANGLE = 54100.8088 DIHED = 76194.5097 1-4 NB = 25307.7409 1-4 EEL = 341360.0586 VDWAALS = 231032.4713 EELEC = -2881065.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 62528.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644706.2388 EKtot = 488329.0760 EPtot = -2133035.3148 BOND = 20534.2844 ANGLE = 54349.7256 DIHED = 76210.0926 1-4 NB = 25177.0733 1-4 EEL = 340901.8330 VDWAALS = 230606.2284 EELEC = -2880814.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 62529.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644711.0027 EKtot = 487663.1371 EPtot = -2132374.1398 BOND = 20607.9211 ANGLE = 54156.4992 DIHED = 76378.6285 1-4 NB = 25429.6988 1-4 EEL = 341435.0337 VDWAALS = 231517.5947 EELEC = -2881899.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 62530.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644711.5190 EKtot = 487093.6335 EPtot = -2131805.1525 BOND = 20584.0781 ANGLE = 54203.4360 DIHED = 76287.6764 1-4 NB = 25311.4807 1-4 EEL = 341431.8853 VDWAALS = 231113.2596 EELEC = -2880736.9685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 62531.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644713.9729 EKtot = 488138.0426 EPtot = -2132852.0155 BOND = 20329.9248 ANGLE = 54519.5810 DIHED = 76260.0709 1-4 NB = 25343.9837 1-4 EEL = 341417.3712 VDWAALS = 230849.0721 EELEC = -2881572.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 62532.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644717.4835 EKtot = 487369.9935 EPtot = -2132087.4770 BOND = 20452.2297 ANGLE = 54344.8875 DIHED = 76206.1694 1-4 NB = 25321.6112 1-4 EEL = 341553.1643 VDWAALS = 231596.3252 EELEC = -2881561.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 62533.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644710.8691 EKtot = 487327.3057 EPtot = -2132038.1748 BOND = 20558.0754 ANGLE = 54163.2042 DIHED = 76158.1261 1-4 NB = 25251.3342 1-4 EEL = 341230.8367 VDWAALS = 230683.1510 EELEC = -2880082.9025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 62534.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644708.3992 EKtot = 487421.4869 EPtot = -2132129.8861 BOND = 20428.7620 ANGLE = 54274.0419 DIHED = 76414.8944 1-4 NB = 25125.8261 1-4 EEL = 341163.0783 VDWAALS = 230033.4606 EELEC = -2879569.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 62535.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644711.0013 EKtot = 488147.0264 EPtot = -2132858.0276 BOND = 20472.5307 ANGLE = 54313.0233 DIHED = 76352.0698 1-4 NB = 25250.1513 1-4 EEL = 341300.7088 VDWAALS = 230359.8966 EELEC = -2880906.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 62536.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644714.8982 EKtot = 488138.2615 EPtot = -2132853.1597 BOND = 20645.8478 ANGLE = 54144.7083 DIHED = 76238.5810 1-4 NB = 25281.5867 1-4 EEL = 341125.2239 VDWAALS = 230605.7708 EELEC = -2880894.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 62537.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644713.4507 EKtot = 487802.2664 EPtot = -2132515.7171 BOND = 20373.2703 ANGLE = 54534.0134 DIHED = 76353.9190 1-4 NB = 25297.7123 1-4 EEL = 341226.0245 VDWAALS = 232091.4580 EELEC = -2882392.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 62538.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644712.1999 EKtot = 488566.9462 EPtot = -2133279.1461 BOND = 20555.6224 ANGLE = 53976.9764 DIHED = 76342.8150 1-4 NB = 25293.7844 1-4 EEL = 341448.8063 VDWAALS = 229522.5864 EELEC = -2880419.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 62539.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644713.8870 EKtot = 487805.0221 EPtot = -2132518.9091 BOND = 20383.2614 ANGLE = 54353.6458 DIHED = 76375.6731 1-4 NB = 25353.6481 1-4 EEL = 341161.5621 VDWAALS = 230764.6457 EELEC = -2880911.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 62540.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644706.3224 EKtot = 487900.6985 EPtot = -2132607.0209 BOND = 20472.6248 ANGLE = 54473.8248 DIHED = 76203.6952 1-4 NB = 25354.2775 1-4 EEL = 341249.2072 VDWAALS = 230981.5374 EELEC = -2881342.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 62541.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644708.5108 EKtot = 487986.7025 EPtot = -2132695.2133 BOND = 20500.3536 ANGLE = 54420.7873 DIHED = 76207.2905 1-4 NB = 25202.2377 1-4 EEL = 341474.4342 VDWAALS = 231241.3502 EELEC = -2881741.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 62542.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644712.5859 EKtot = 488448.8576 EPtot = -2133161.4435 BOND = 20220.5149 ANGLE = 54394.0776 DIHED = 76288.1168 1-4 NB = 25407.0930 1-4 EEL = 341459.3169 VDWAALS = 230706.9471 EELEC = -2881637.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 62543.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644706.9606 EKtot = 487316.2071 EPtot = -2132023.1677 BOND = 20500.1696 ANGLE = 54290.8377 DIHED = 76316.8095 1-4 NB = 25322.7800 1-4 EEL = 341264.7330 VDWAALS = 230397.4390 EELEC = -2880115.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 62544.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644710.1859 EKtot = 486874.2845 EPtot = -2131584.4705 BOND = 20644.6490 ANGLE = 54078.7170 DIHED = 76263.3980 1-4 NB = 25200.0926 1-4 EEL = 341391.9853 VDWAALS = 231572.7008 EELEC = -2880736.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 62545.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644709.8653 EKtot = 487084.8390 EPtot = -2131794.7043 BOND = 20431.0877 ANGLE = 54363.7332 DIHED = 76097.0706 1-4 NB = 25318.5664 1-4 EEL = 341626.9822 VDWAALS = 231016.7524 EELEC = -2880648.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 62546.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644717.3883 EKtot = 488435.3002 EPtot = -2133152.6885 BOND = 20390.6383 ANGLE = 54216.5852 DIHED = 76276.9165 1-4 NB = 25245.8564 1-4 EEL = 341354.5197 VDWAALS = 230376.5421 EELEC = -2881013.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 62547.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644712.6502 EKtot = 488218.0524 EPtot = -2132930.7026 BOND = 20541.0055 ANGLE = 54312.1617 DIHED = 76176.2649 1-4 NB = 25163.8999 1-4 EEL = 341386.3571 VDWAALS = 230764.6740 EELEC = -2881275.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 62548.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644715.6701 EKtot = 487902.3249 EPtot = -2132617.9951 BOND = 20323.4027 ANGLE = 53940.3027 DIHED = 76203.4688 1-4 NB = 25381.6403 1-4 EEL = 341376.4589 VDWAALS = 230524.6126 EELEC = -2880367.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 62549.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644714.3440 EKtot = 487463.4723 EPtot = -2132177.8163 BOND = 20283.9651 ANGLE = 54418.1543 DIHED = 76380.9936 1-4 NB = 25216.0893 1-4 EEL = 341650.6044 VDWAALS = 230863.7575 EELEC = -2880991.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 62550.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644710.1876 EKtot = 487641.1888 EPtot = -2132351.3764 BOND = 20348.6396 ANGLE = 54380.2065 DIHED = 76342.4488 1-4 NB = 25301.2346 1-4 EEL = 341419.2490 VDWAALS = 231797.8420 EELEC = -2881940.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 62551.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644709.0102 EKtot = 487901.1953 EPtot = -2132610.2055 BOND = 20621.9067 ANGLE = 54176.9470 DIHED = 76133.0508 1-4 NB = 25360.4219 1-4 EEL = 341533.7917 VDWAALS = 230966.5742 EELEC = -2881402.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 62552.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644713.1011 EKtot = 487776.0193 EPtot = -2132489.1204 BOND = 20344.1079 ANGLE = 54217.5325 DIHED = 76393.6004 1-4 NB = 25210.3950 1-4 EEL = 341151.3721 VDWAALS = 230678.9788 EELEC = -2880485.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 62553.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644711.7152 EKtot = 488098.3221 EPtot = -2132810.0373 BOND = 20384.6831 ANGLE = 54575.0418 DIHED = 76188.9117 1-4 NB = 25243.6636 1-4 EEL = 341100.3356 VDWAALS = 231580.9607 EELEC = -2881883.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 62554.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644716.9651 EKtot = 487783.2142 EPtot = -2132500.1793 BOND = 20398.8105 ANGLE = 54321.8885 DIHED = 76285.6030 1-4 NB = 25315.7684 1-4 EEL = 341157.8503 VDWAALS = 230555.1823 EELEC = -2880535.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 62555.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644708.5383 EKtot = 487442.8626 EPtot = -2132151.4009 BOND = 20426.3983 ANGLE = 54182.1700 DIHED = 76368.6094 1-4 NB = 25286.0240 1-4 EEL = 341607.9535 VDWAALS = 230789.8747 EELEC = -2880812.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 62556.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644710.2792 EKtot = 488250.0533 EPtot = -2132960.3325 BOND = 20491.9911 ANGLE = 54190.3016 DIHED = 76182.6775 1-4 NB = 25290.1073 1-4 EEL = 341246.0755 VDWAALS = 230844.7191 EELEC = -2881206.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 62557.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644706.0046 EKtot = 487144.1570 EPtot = -2131850.1617 BOND = 20431.2266 ANGLE = 54513.6009 DIHED = 76229.9695 1-4 NB = 25235.6579 1-4 EEL = 341300.5228 VDWAALS = 230344.6729 EELEC = -2879905.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 62558.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644709.6420 EKtot = 487852.5509 EPtot = -2132562.1929 BOND = 20526.9586 ANGLE = 54290.5198 DIHED = 76246.3002 1-4 NB = 25243.2645 1-4 EEL = 341120.9327 VDWAALS = 231862.3125 EELEC = -2881852.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 62559.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644708.4642 EKtot = 487076.4527 EPtot = -2131784.9169 BOND = 20603.0937 ANGLE = 54092.9814 DIHED = 76225.1698 1-4 NB = 25238.3620 1-4 EEL = 341052.4353 VDWAALS = 230118.3522 EELEC = -2879115.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 62560.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644707.4385 EKtot = 487779.3648 EPtot = -2132486.8033 BOND = 20405.1031 ANGLE = 54419.1577 DIHED = 76087.7315 1-4 NB = 25203.9673 1-4 EEL = 341275.0008 VDWAALS = 230892.2757 EELEC = -2880770.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 62561.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644707.1368 EKtot = 487998.6458 EPtot = -2132705.7826 BOND = 20367.7696 ANGLE = 53903.4471 DIHED = 76322.9256 1-4 NB = 25301.7743 1-4 EEL = 341328.3916 VDWAALS = 231859.6639 EELEC = -2881789.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 62562.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644708.0636 EKtot = 488044.7061 EPtot = -2132752.7698 BOND = 20278.6851 ANGLE = 54247.3978 DIHED = 76188.3980 1-4 NB = 25225.8291 1-4 EEL = 341321.1284 VDWAALS = 231436.4906 EELEC = -2881450.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 62563.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644701.1822 EKtot = 487096.3965 EPtot = -2131797.5788 BOND = 20433.1480 ANGLE = 54280.0463 DIHED = 76177.3343 1-4 NB = 25297.0284 1-4 EEL = 341253.1767 VDWAALS = 231406.1658 EELEC = -2880644.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 62564.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644706.4111 EKtot = 487826.8410 EPtot = -2132533.2521 BOND = 20391.5728 ANGLE = 54510.0024 DIHED = 76407.6705 1-4 NB = 25193.9806 1-4 EEL = 340938.2360 VDWAALS = 230720.3264 EELEC = -2880695.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 62565.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644707.3201 EKtot = 487463.0408 EPtot = -2132170.3610 BOND = 20401.1619 ANGLE = 53979.9057 DIHED = 76321.0723 1-4 NB = 25326.3193 1-4 EEL = 341399.0601 VDWAALS = 230853.7204 EELEC = -2880451.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 62566.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644711.0013 EKtot = 487508.9859 EPtot = -2132219.9872 BOND = 20263.0279 ANGLE = 53962.6682 DIHED = 76139.0196 1-4 NB = 25280.5877 1-4 EEL = 341285.0242 VDWAALS = 230920.5334 EELEC = -2880070.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 62567.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644715.7406 EKtot = 487328.2826 EPtot = -2132044.0232 BOND = 20334.7574 ANGLE = 53773.7090 DIHED = 76111.7047 1-4 NB = 25253.2435 1-4 EEL = 341412.5463 VDWAALS = 230602.6321 EELEC = -2879532.6163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 62568.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644715.1563 EKtot = 488487.5917 EPtot = -2133202.7480 BOND = 20274.7149 ANGLE = 54303.1657 DIHED = 76223.7508 1-4 NB = 25250.7144 1-4 EEL = 341199.5313 VDWAALS = 230796.6473 EELEC = -2881251.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 62569.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644706.6030 EKtot = 487728.6498 EPtot = -2132435.2528 BOND = 20467.6036 ANGLE = 54129.4644 DIHED = 76172.0347 1-4 NB = 25116.2000 1-4 EEL = 341473.7957 VDWAALS = 230430.1595 EELEC = -2880224.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 62570.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644704.1804 EKtot = 487651.2171 EPtot = -2132355.3974 BOND = 20446.6510 ANGLE = 53988.3684 DIHED = 76152.1955 1-4 NB = 25236.6202 1-4 EEL = 341361.7265 VDWAALS = 230292.0996 EELEC = -2879833.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 62571.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644710.8449 EKtot = 487720.6772 EPtot = -2132431.5221 BOND = 20425.4537 ANGLE = 54031.7441 DIHED = 76221.1012 1-4 NB = 25242.1920 1-4 EEL = 341175.4293 VDWAALS = 230360.4570 EELEC = -2879887.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 62572.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644714.2937 EKtot = 487882.3477 EPtot = -2132596.6414 BOND = 20366.6584 ANGLE = 53818.2747 DIHED = 76244.9807 1-4 NB = 25162.0679 1-4 EEL = 341200.5771 VDWAALS = 230100.3349 EELEC = -2879489.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 62573.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644715.4096 EKtot = 487827.9466 EPtot = -2132543.3562 BOND = 20608.2941 ANGLE = 53799.9705 DIHED = 76197.5277 1-4 NB = 25224.9935 1-4 EEL = 341411.6485 VDWAALS = 231412.1935 EELEC = -2881197.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 62574.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644709.0685 EKtot = 487229.4732 EPtot = -2131938.5417 BOND = 20515.7012 ANGLE = 54306.6971 DIHED = 76221.5619 1-4 NB = 25328.3551 1-4 EEL = 341277.0359 VDWAALS = 229557.0576 EELEC = -2879144.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 62575.000 TEMP(K) = 319.85 PRESS = 0.0 Etot = -1644715.7112 EKtot = 489276.4057 EPtot = -2133992.1170 BOND = 20342.1948 ANGLE = 53988.8985 DIHED = 76173.9076 1-4 NB = 25287.4474 1-4 EEL = 341388.6407 VDWAALS = 230916.7858 EELEC = -2882089.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 62576.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644713.9963 EKtot = 487478.5431 EPtot = -2132192.5394 BOND = 20364.0396 ANGLE = 54318.9662 DIHED = 76237.4264 1-4 NB = 25178.5396 1-4 EEL = 341580.8428 VDWAALS = 231210.3371 EELEC = -2881082.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 62577.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644713.1772 EKtot = 487627.5849 EPtot = -2132340.7621 BOND = 20541.5349 ANGLE = 54116.2212 DIHED = 76338.4622 1-4 NB = 25204.0806 1-4 EEL = 341470.3363 VDWAALS = 230665.7577 EELEC = -2880677.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 62578.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644716.9687 EKtot = 487739.8463 EPtot = -2132456.8150 BOND = 20462.4866 ANGLE = 54082.9758 DIHED = 76211.2749 1-4 NB = 25420.9985 1-4 EEL = 341397.2007 VDWAALS = 230742.4230 EELEC = -2880774.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 62579.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644710.6133 EKtot = 487162.5326 EPtot = -2131873.1459 BOND = 20746.3838 ANGLE = 54167.5661 DIHED = 76309.6542 1-4 NB = 25209.8174 1-4 EEL = 341398.6962 VDWAALS = 230429.5001 EELEC = -2880134.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 62580.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644712.5335 EKtot = 488507.9478 EPtot = -2133220.4813 BOND = 20579.3736 ANGLE = 53855.4181 DIHED = 76266.0485 1-4 NB = 25229.6994 1-4 EEL = 341447.7392 VDWAALS = 230469.0962 EELEC = -2881067.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 62581.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644710.9179 EKtot = 488082.0215 EPtot = -2132792.9394 BOND = 20520.5089 ANGLE = 54372.7646 DIHED = 76304.5885 1-4 NB = 25194.2563 1-4 EEL = 341169.1032 VDWAALS = 230442.5369 EELEC = -2880796.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 62582.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644710.1121 EKtot = 487423.6889 EPtot = -2132133.8010 BOND = 20456.2742 ANGLE = 54391.7327 DIHED = 76258.6557 1-4 NB = 25178.2429 1-4 EEL = 341271.6821 VDWAALS = 230399.0757 EELEC = -2880089.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 62583.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644719.2285 EKtot = 488381.4714 EPtot = -2133100.6999 BOND = 20575.8392 ANGLE = 54024.1240 DIHED = 76186.1692 1-4 NB = 25045.8758 1-4 EEL = 341147.9965 VDWAALS = 230192.0081 EELEC = -2880272.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 62584.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644707.7717 EKtot = 487698.3784 EPtot = -2132406.1501 BOND = 20512.8865 ANGLE = 54323.1020 DIHED = 76157.4140 1-4 NB = 25244.7461 1-4 EEL = 341321.7438 VDWAALS = 231892.8834 EELEC = -2881858.9259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 62585.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644707.9993 EKtot = 488432.0647 EPtot = -2133140.0640 BOND = 20254.7478 ANGLE = 54235.9694 DIHED = 76442.0145 1-4 NB = 25375.1053 1-4 EEL = 341405.6386 VDWAALS = 231522.3996 EELEC = -2882375.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 62586.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644713.8299 EKtot = 487733.3028 EPtot = -2132447.1327 BOND = 20431.0652 ANGLE = 54433.3677 DIHED = 76192.1825 1-4 NB = 25336.7774 1-4 EEL = 341320.1907 VDWAALS = 230171.7707 EELEC = -2880332.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 62587.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644717.8781 EKtot = 487898.7373 EPtot = -2132616.6153 BOND = 20429.3250 ANGLE = 54258.4174 DIHED = 76291.2846 1-4 NB = 25302.7575 1-4 EEL = 341498.2705 VDWAALS = 230202.4542 EELEC = -2880599.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 62588.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644713.4167 EKtot = 488227.2511 EPtot = -2132940.6678 BOND = 20423.3919 ANGLE = 54235.4133 DIHED = 76248.4865 1-4 NB = 25352.0156 1-4 EEL = 341488.8433 VDWAALS = 229908.5850 EELEC = -2880597.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 62589.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644712.7211 EKtot = 487503.5739 EPtot = -2132216.2950 BOND = 20482.0273 ANGLE = 54120.9081 DIHED = 76404.5776 1-4 NB = 25225.6685 1-4 EEL = 341410.9616 VDWAALS = 230021.5238 EELEC = -2879881.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 62590.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644714.4947 EKtot = 487921.0449 EPtot = -2132635.5396 BOND = 20440.9101 ANGLE = 54355.6525 DIHED = 76300.7927 1-4 NB = 25291.1991 1-4 EEL = 341473.4507 VDWAALS = 229991.7451 EELEC = -2880489.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 62591.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644717.7192 EKtot = 487477.1743 EPtot = -2132194.8935 BOND = 20502.8801 ANGLE = 54143.1648 DIHED = 76391.2915 1-4 NB = 25280.7361 1-4 EEL = 341221.8117 VDWAALS = 231596.2399 EELEC = -2881331.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 62592.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644712.3969 EKtot = 488185.2799 EPtot = -2132897.6767 BOND = 20631.9156 ANGLE = 54385.6768 DIHED = 76270.7654 1-4 NB = 25132.9877 1-4 EEL = 340908.9368 VDWAALS = 229961.0485 EELEC = -2880189.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 62593.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644707.8735 EKtot = 488028.0434 EPtot = -2132735.9169 BOND = 20675.6688 ANGLE = 54037.6669 DIHED = 76051.7903 1-4 NB = 25219.6670 1-4 EEL = 341227.7054 VDWAALS = 230385.3511 EELEC = -2880333.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 62594.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644712.2540 EKtot = 487527.5935 EPtot = -2132239.8475 BOND = 20716.4517 ANGLE = 54038.9180 DIHED = 76291.1282 1-4 NB = 25212.0625 1-4 EEL = 341297.0538 VDWAALS = 228909.4346 EELEC = -2878704.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 62595.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644714.0349 EKtot = 487507.5241 EPtot = -2132221.5590 BOND = 20452.4786 ANGLE = 54263.1783 DIHED = 76192.9195 1-4 NB = 25361.7747 1-4 EEL = 341533.2522 VDWAALS = 230890.8880 EELEC = -2880916.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 62596.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644706.0312 EKtot = 488318.7819 EPtot = -2133024.8131 BOND = 20688.5957 ANGLE = 54547.9826 DIHED = 76214.9158 1-4 NB = 25200.9676 1-4 EEL = 341208.1386 VDWAALS = 231298.9956 EELEC = -2882184.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 62597.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644710.7606 EKtot = 487550.5708 EPtot = -2132261.3314 BOND = 20479.0332 ANGLE = 54120.2686 DIHED = 76199.8649 1-4 NB = 25362.6725 1-4 EEL = 341313.8922 VDWAALS = 230934.5773 EELEC = -2880671.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 62598.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644709.4988 EKtot = 488453.9565 EPtot = -2133163.4553 BOND = 20439.8270 ANGLE = 54533.6311 DIHED = 76259.0128 1-4 NB = 25248.7683 1-4 EEL = 341129.6006 VDWAALS = 231676.6304 EELEC = -2882450.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 62599.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644711.3275 EKtot = 487278.5718 EPtot = -2131989.8993 BOND = 20338.9336 ANGLE = 54433.1504 DIHED = 76220.5359 1-4 NB = 25389.8167 1-4 EEL = 341348.5350 VDWAALS = 230521.5595 EELEC = -2880242.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 62600.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644710.0674 EKtot = 487702.2224 EPtot = -2132412.2898 BOND = 20577.9004 ANGLE = 54193.8947 DIHED = 76364.9022 1-4 NB = 25256.4390 1-4 EEL = 341373.7524 VDWAALS = 231322.2555 EELEC = -2881501.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 62601.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644719.7032 EKtot = 487878.3110 EPtot = -2132598.0142 BOND = 20377.0751 ANGLE = 53782.7727 DIHED = 76163.7451 1-4 NB = 25365.3846 1-4 EEL = 341651.6280 VDWAALS = 229865.1860 EELEC = -2879803.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 62602.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644715.8331 EKtot = 487545.6645 EPtot = -2132261.4977 BOND = 20444.6957 ANGLE = 54265.1590 DIHED = 76136.7168 1-4 NB = 25231.9487 1-4 EEL = 341399.2421 VDWAALS = 231124.8563 EELEC = -2880864.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 62603.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644714.5837 EKtot = 487705.5072 EPtot = -2132420.0908 BOND = 20483.6292 ANGLE = 54229.0653 DIHED = 76181.2283 1-4 NB = 25327.3261 1-4 EEL = 341393.5971 VDWAALS = 229892.7382 EELEC = -2879927.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 62604.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644710.3747 EKtot = 487515.3316 EPtot = -2132225.7064 BOND = 20317.4977 ANGLE = 54207.0840 DIHED = 76340.2811 1-4 NB = 25171.0002 1-4 EEL = 341508.4866 VDWAALS = 230838.8702 EELEC = -2880608.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 62605.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644711.1884 EKtot = 487520.7197 EPtot = -2132231.9081 BOND = 20271.7028 ANGLE = 53998.3353 DIHED = 76246.1616 1-4 NB = 25411.4869 1-4 EEL = 341379.6736 VDWAALS = 230567.2835 EELEC = -2880106.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 62606.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644706.2383 EKtot = 486874.6201 EPtot = -2131580.8584 BOND = 20324.1617 ANGLE = 54165.2747 DIHED = 76233.0847 1-4 NB = 25343.1237 1-4 EEL = 341468.6130 VDWAALS = 230900.1331 EELEC = -2880015.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 62607.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644711.1745 EKtot = 487737.2301 EPtot = -2132448.4046 BOND = 20724.7480 ANGLE = 54096.6751 DIHED = 76120.7543 1-4 NB = 25262.0774 1-4 EEL = 341260.4998 VDWAALS = 230416.2944 EELEC = -2880329.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 62608.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644717.1999 EKtot = 488777.3428 EPtot = -2133494.5427 BOND = 20378.6923 ANGLE = 53956.9997 DIHED = 76072.5545 1-4 NB = 25217.1047 1-4 EEL = 341093.2411 VDWAALS = 230691.9799 EELEC = -2880905.1149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 62609.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644707.5711 EKtot = 487046.5056 EPtot = -2131754.0767 BOND = 20436.2564 ANGLE = 54339.0732 DIHED = 76405.7345 1-4 NB = 25232.6648 1-4 EEL = 341305.2397 VDWAALS = 230758.0714 EELEC = -2880231.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 62610.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644714.7911 EKtot = 487733.4440 EPtot = -2132448.2351 BOND = 20243.2849 ANGLE = 54043.7847 DIHED = 76125.3720 1-4 NB = 25287.9224 1-4 EEL = 341295.0576 VDWAALS = 229945.8132 EELEC = -2879389.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 62611.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644716.0006 EKtot = 487527.2376 EPtot = -2132243.2382 BOND = 20431.9375 ANGLE = 54150.6330 DIHED = 76191.2362 1-4 NB = 25227.3358 1-4 EEL = 341412.0529 VDWAALS = 230757.1068 EELEC = -2880413.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 62612.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644720.7232 EKtot = 487502.4326 EPtot = -2132223.1558 BOND = 20453.5515 ANGLE = 54255.2729 DIHED = 76189.5279 1-4 NB = 25292.6891 1-4 EEL = 341375.5043 VDWAALS = 231816.3218 EELEC = -2881606.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 62613.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644713.3349 EKtot = 488728.0167 EPtot = -2133441.3516 BOND = 20433.1879 ANGLE = 54398.2243 DIHED = 76154.3809 1-4 NB = 25184.5903 1-4 EEL = 340970.7934 VDWAALS = 230790.9919 EELEC = -2881373.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 62614.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644714.1204 EKtot = 488177.4049 EPtot = -2132891.5252 BOND = 20386.6838 ANGLE = 54315.7522 DIHED = 76306.6937 1-4 NB = 25174.1276 1-4 EEL = 341164.4525 VDWAALS = 230026.1169 EELEC = -2880265.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 62615.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644700.6892 EKtot = 487006.7336 EPtot = -2131707.4228 BOND = 20474.9974 ANGLE = 54332.6059 DIHED = 76075.9212 1-4 NB = 25301.9205 1-4 EEL = 341372.9495 VDWAALS = 230321.4493 EELEC = -2879587.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 62616.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644707.6321 EKtot = 488112.4970 EPtot = -2132820.1292 BOND = 20555.5967 ANGLE = 54106.4761 DIHED = 76533.5234 1-4 NB = 25310.7826 1-4 EEL = 341188.3006 VDWAALS = 231155.8801 EELEC = -2881670.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 62617.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644709.8019 EKtot = 487088.9863 EPtot = -2131798.7882 BOND = 20572.0549 ANGLE = 53951.5104 DIHED = 76239.6583 1-4 NB = 25271.4206 1-4 EEL = 341253.4668 VDWAALS = 230817.8800 EELEC = -2879904.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 62618.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644707.9408 EKtot = 487552.9391 EPtot = -2132260.8798 BOND = 20351.5306 ANGLE = 54504.2400 DIHED = 76240.1317 1-4 NB = 25150.9130 1-4 EEL = 341243.6027 VDWAALS = 230302.7585 EELEC = -2880054.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 62619.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644716.3560 EKtot = 487289.3773 EPtot = -2132005.7333 BOND = 20415.7736 ANGLE = 54469.1868 DIHED = 76069.1937 1-4 NB = 25160.2294 1-4 EEL = 341117.6878 VDWAALS = 230131.8636 EELEC = -2879369.6683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 62620.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644713.2084 EKtot = 488000.1300 EPtot = -2132713.3384 BOND = 20316.3929 ANGLE = 54099.0908 DIHED = 76198.0179 1-4 NB = 25173.6679 1-4 EEL = 341479.4927 VDWAALS = 230750.0593 EELEC = -2880730.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 62621.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644711.2950 EKtot = 487663.9442 EPtot = -2132375.2392 BOND = 20416.1831 ANGLE = 53894.0082 DIHED = 76136.3568 1-4 NB = 25392.1196 1-4 EEL = 341629.2297 VDWAALS = 230729.0754 EELEC = -2880572.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 62622.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644711.0309 EKtot = 487966.9021 EPtot = -2132677.9330 BOND = 20484.6440 ANGLE = 54131.9100 DIHED = 76204.6650 1-4 NB = 25237.3498 1-4 EEL = 341379.5292 VDWAALS = 229612.7183 EELEC = -2879728.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 62623.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644710.4564 EKtot = 486861.2295 EPtot = -2131571.6859 BOND = 20528.0556 ANGLE = 54264.5154 DIHED = 76011.6528 1-4 NB = 25337.3716 1-4 EEL = 341681.2833 VDWAALS = 230694.7050 EELEC = -2880089.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 62624.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644708.3850 EKtot = 487560.9036 EPtot = -2132269.2886 BOND = 20366.5044 ANGLE = 54551.9408 DIHED = 76183.5530 1-4 NB = 25249.8719 1-4 EEL = 341341.2909 VDWAALS = 231066.5556 EELEC = -2881029.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 62625.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644701.2440 EKtot = 486922.2691 EPtot = -2131623.5131 BOND = 20472.4978 ANGLE = 54525.4860 DIHED = 76296.7563 1-4 NB = 25233.4063 1-4 EEL = 341205.1544 VDWAALS = 231210.8960 EELEC = -2880567.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 62626.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644709.8945 EKtot = 488094.9890 EPtot = -2132804.8836 BOND = 20283.2722 ANGLE = 54241.4906 DIHED = 76072.3635 1-4 NB = 25266.1563 1-4 EEL = 341397.2344 VDWAALS = 232047.3241 EELEC = -2882112.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 62627.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644712.3195 EKtot = 487730.1752 EPtot = -2132442.4947 BOND = 20435.9813 ANGLE = 54145.4396 DIHED = 76197.8493 1-4 NB = 25283.0498 1-4 EEL = 341176.5420 VDWAALS = 230617.3478 EELEC = -2880298.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 62628.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644712.2731 EKtot = 487413.8688 EPtot = -2132126.1419 BOND = 20622.6755 ANGLE = 54510.2856 DIHED = 76205.9293 1-4 NB = 25221.0267 1-4 EEL = 341271.2162 VDWAALS = 230423.7611 EELEC = -2880381.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 62629.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644713.1739 EKtot = 487835.7210 EPtot = -2132548.8949 BOND = 20417.4830 ANGLE = 54345.8643 DIHED = 75949.7871 1-4 NB = 25354.7844 1-4 EEL = 341125.6590 VDWAALS = 231393.2483 EELEC = -2881135.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 62630.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644714.5915 EKtot = 487355.2239 EPtot = -2132069.8154 BOND = 20375.5879 ANGLE = 54193.6549 DIHED = 76414.3871 1-4 NB = 25258.4025 1-4 EEL = 341172.4881 VDWAALS = 229568.8142 EELEC = -2879053.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 62631.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644712.6401 EKtot = 487347.6766 EPtot = -2132060.3167 BOND = 20277.5948 ANGLE = 54018.0863 DIHED = 76098.6625 1-4 NB = 25257.1364 1-4 EEL = 341585.8686 VDWAALS = 230336.8358 EELEC = -2879634.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 62632.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644710.3380 EKtot = 487548.2856 EPtot = -2132258.6236 BOND = 20403.9290 ANGLE = 54061.5733 DIHED = 76368.5320 1-4 NB = 25347.9582 1-4 EEL = 341405.9192 VDWAALS = 229986.0681 EELEC = -2879832.6034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 62633.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644708.7708 EKtot = 487958.7649 EPtot = -2132667.5357 BOND = 20437.0360 ANGLE = 54239.6166 DIHED = 76165.3093 1-4 NB = 25156.4994 1-4 EEL = 341393.0406 VDWAALS = 231438.0327 EELEC = -2881497.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 62634.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644717.4060 EKtot = 488513.0509 EPtot = -2133230.4569 BOND = 20239.6101 ANGLE = 54275.9291 DIHED = 76272.3744 1-4 NB = 25247.6603 1-4 EEL = 341039.0352 VDWAALS = 230683.2927 EELEC = -2880988.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 62635.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644709.5512 EKtot = 487655.6630 EPtot = -2132365.2142 BOND = 20491.2760 ANGLE = 54342.6719 DIHED = 76248.6222 1-4 NB = 25267.8702 1-4 EEL = 341606.7787 VDWAALS = 230182.0053 EELEC = -2880504.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 62636.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644713.1651 EKtot = 487854.4399 EPtot = -2132567.6050 BOND = 20652.3390 ANGLE = 53885.3583 DIHED = 76139.6706 1-4 NB = 25323.6274 1-4 EEL = 341344.6711 VDWAALS = 231153.2051 EELEC = -2881066.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 62637.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644712.1157 EKtot = 488008.7969 EPtot = -2132720.9126 BOND = 20510.0990 ANGLE = 54191.9231 DIHED = 76342.8807 1-4 NB = 25149.6193 1-4 EEL = 341270.7641 VDWAALS = 230393.9009 EELEC = -2880580.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 62638.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644709.6880 EKtot = 487670.3443 EPtot = -2132380.0323 BOND = 20406.1814 ANGLE = 54373.4817 DIHED = 76148.4156 1-4 NB = 25346.0616 1-4 EEL = 341185.1771 VDWAALS = 230854.5490 EELEC = -2880693.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 62639.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644716.4559 EKtot = 488199.8700 EPtot = -2132916.3259 BOND = 20428.5758 ANGLE = 54350.3262 DIHED = 76221.3481 1-4 NB = 25261.3270 1-4 EEL = 341399.0445 VDWAALS = 231302.8159 EELEC = -2881879.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 62640.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644716.1985 EKtot = 487847.7608 EPtot = -2132563.9593 BOND = 20405.7671 ANGLE = 54293.4282 DIHED = 76231.0537 1-4 NB = 25371.0318 1-4 EEL = 341602.0733 VDWAALS = 232248.7178 EELEC = -2882716.0312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 62641.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644716.2172 EKtot = 488871.9682 EPtot = -2133588.1854 BOND = 20454.6792 ANGLE = 54381.5012 DIHED = 76026.6617 1-4 NB = 25225.3575 1-4 EEL = 341278.4085 VDWAALS = 231078.3872 EELEC = -2882033.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 62642.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644712.6692 EKtot = 488173.7253 EPtot = -2132886.3945 BOND = 20561.5537 ANGLE = 54148.2963 DIHED = 76331.4741 1-4 NB = 25365.7947 1-4 EEL = 341471.6524 VDWAALS = 230895.6878 EELEC = -2881660.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 62643.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644711.6827 EKtot = 488559.3837 EPtot = -2133271.0664 BOND = 20738.5799 ANGLE = 54286.2264 DIHED = 76124.3731 1-4 NB = 25144.3669 1-4 EEL = 341118.1917 VDWAALS = 231994.5302 EELEC = -2882677.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 62644.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644714.2043 EKtot = 487757.6108 EPtot = -2132471.8151 BOND = 20445.3252 ANGLE = 54103.8245 DIHED = 76021.3547 1-4 NB = 25307.6832 1-4 EEL = 341312.2454 VDWAALS = 230581.3196 EELEC = -2880243.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 62645.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644709.0921 EKtot = 487742.9654 EPtot = -2132452.0575 BOND = 20457.8235 ANGLE = 54694.7951 DIHED = 76210.6773 1-4 NB = 25250.2801 1-4 EEL = 341366.3463 VDWAALS = 229739.9839 EELEC = -2880171.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 62646.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644716.7372 EKtot = 487977.2086 EPtot = -2132693.9458 BOND = 20392.4433 ANGLE = 54191.1398 DIHED = 76220.7489 1-4 NB = 25268.5412 1-4 EEL = 341563.2742 VDWAALS = 230145.8431 EELEC = -2880475.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 62647.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644721.5424 EKtot = 488400.4590 EPtot = -2133122.0014 BOND = 20485.3034 ANGLE = 54001.4498 DIHED = 76185.2341 1-4 NB = 25153.8706 1-4 EEL = 341364.0756 VDWAALS = 229633.3540 EELEC = -2879945.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 62648.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644720.9994 EKtot = 487803.5817 EPtot = -2132524.5810 BOND = 20462.8725 ANGLE = 54181.8115 DIHED = 76291.8822 1-4 NB = 25380.2698 1-4 EEL = 341363.7308 VDWAALS = 231092.6606 EELEC = -2881297.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 62649.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644717.5881 EKtot = 488711.2346 EPtot = -2133428.8227 BOND = 20491.3347 ANGLE = 54357.2018 DIHED = 76207.9158 1-4 NB = 25306.1414 1-4 EEL = 341084.8516 VDWAALS = 231003.9747 EELEC = -2881880.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 62650.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644718.4281 EKtot = 488641.7685 EPtot = -2133360.1966 BOND = 20217.6648 ANGLE = 54226.7250 DIHED = 76079.6130 1-4 NB = 25287.4610 1-4 EEL = 341329.1192 VDWAALS = 231786.8401 EELEC = -2882287.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 62651.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644709.2777 EKtot = 488297.8512 EPtot = -2133007.1289 BOND = 20486.4730 ANGLE = 54664.5777 DIHED = 76093.0272 1-4 NB = 25211.2642 1-4 EEL = 341413.3377 VDWAALS = 230924.2335 EELEC = -2881800.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 62652.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644717.9391 EKtot = 488062.3355 EPtot = -2132780.2745 BOND = 20412.8182 ANGLE = 54120.2897 DIHED = 76276.3035 1-4 NB = 25296.3021 1-4 EEL = 341057.0579 VDWAALS = 231790.4508 EELEC = -2881733.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 62653.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644711.1776 EKtot = 487663.4992 EPtot = -2132374.6769 BOND = 20364.4786 ANGLE = 54478.4468 DIHED = 76280.8200 1-4 NB = 25301.8838 1-4 EEL = 341126.6113 VDWAALS = 230591.4114 EELEC = -2880518.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 62654.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644717.2522 EKtot = 487969.4672 EPtot = -2132686.7194 BOND = 20454.4533 ANGLE = 54272.5963 DIHED = 76205.7528 1-4 NB = 25252.0193 1-4 EEL = 341422.6959 VDWAALS = 231027.4104 EELEC = -2881321.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 62655.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644710.7620 EKtot = 488232.2271 EPtot = -2132942.9891 BOND = 20417.6638 ANGLE = 54349.1463 DIHED = 76058.2379 1-4 NB = 25270.4675 1-4 EEL = 341343.3264 VDWAALS = 231481.2589 EELEC = -2881863.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 62656.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644713.6964 EKtot = 487804.4361 EPtot = -2132518.1325 BOND = 20425.1336 ANGLE = 54369.2791 DIHED = 76198.0551 1-4 NB = 25282.1160 1-4 EEL = 341121.8805 VDWAALS = 231171.4044 EELEC = -2881086.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 62657.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644712.6165 EKtot = 487027.1515 EPtot = -2131739.7680 BOND = 20649.5072 ANGLE = 54357.9465 DIHED = 76314.0278 1-4 NB = 25249.8753 1-4 EEL = 341031.1105 VDWAALS = 230507.9685 EELEC = -2879850.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 62658.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644713.8362 EKtot = 488035.6021 EPtot = -2132749.4384 BOND = 20251.4944 ANGLE = 54442.8891 DIHED = 76355.1804 1-4 NB = 25293.3791 1-4 EEL = 341348.8294 VDWAALS = 232004.2126 EELEC = -2882445.4234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 62659.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644714.4804 EKtot = 487765.6925 EPtot = -2132480.1729 BOND = 20407.2509 ANGLE = 54378.0006 DIHED = 76238.3500 1-4 NB = 25400.6238 1-4 EEL = 341245.0092 VDWAALS = 230692.7983 EELEC = -2880842.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 62660.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644716.4876 EKtot = 488313.9015 EPtot = -2133030.3891 BOND = 20223.3019 ANGLE = 54071.3135 DIHED = 76200.2926 1-4 NB = 25354.7034 1-4 EEL = 341462.7149 VDWAALS = 230871.3121 EELEC = -2881214.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 62661.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644715.9907 EKtot = 488078.1419 EPtot = -2132794.1326 BOND = 20580.9948 ANGLE = 54075.5949 DIHED = 76369.7219 1-4 NB = 25214.8232 1-4 EEL = 341183.9920 VDWAALS = 230741.7702 EELEC = -2880961.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 62662.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644709.6240 EKtot = 487598.6012 EPtot = -2132308.2252 BOND = 20623.2130 ANGLE = 54300.3131 DIHED = 76134.9868 1-4 NB = 25277.8798 1-4 EEL = 341341.5119 VDWAALS = 231045.3264 EELEC = -2881031.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 62663.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644710.8033 EKtot = 487840.4192 EPtot = -2132551.2225 BOND = 20642.0314 ANGLE = 54283.6341 DIHED = 76176.8974 1-4 NB = 25224.5623 1-4 EEL = 341132.7801 VDWAALS = 230929.0135 EELEC = -2880940.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 62664.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644719.3081 EKtot = 487953.3794 EPtot = -2132672.6875 BOND = 20461.7292 ANGLE = 54206.6300 DIHED = 76280.4549 1-4 NB = 25266.9038 1-4 EEL = 341424.9821 VDWAALS = 231857.6035 EELEC = -2882170.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 62665.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644710.2541 EKtot = 487683.7624 EPtot = -2132394.0165 BOND = 20626.6920 ANGLE = 54402.3645 DIHED = 76100.7387 1-4 NB = 25262.9141 1-4 EEL = 341492.7499 VDWAALS = 232471.0813 EELEC = -2882750.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 62666.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644712.6503 EKtot = 487198.7464 EPtot = -2131911.3967 BOND = 20620.2276 ANGLE = 53847.3872 DIHED = 76105.4779 1-4 NB = 25279.1348 1-4 EEL = 341234.7186 VDWAALS = 230200.3948 EELEC = -2879198.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 62667.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644705.8386 EKtot = 487677.1073 EPtot = -2132382.9459 BOND = 20580.5848 ANGLE = 54412.7988 DIHED = 76316.0115 1-4 NB = 25241.7299 1-4 EEL = 341441.6820 VDWAALS = 230131.8529 EELEC = -2880507.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 62668.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644707.6306 EKtot = 488326.4064 EPtot = -2133034.0370 BOND = 20683.2129 ANGLE = 54213.2806 DIHED = 76432.7688 1-4 NB = 25237.7896 1-4 EEL = 341191.3598 VDWAALS = 232069.2541 EELEC = -2882861.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 62669.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644712.8841 EKtot = 487880.0636 EPtot = -2132592.9477 BOND = 20528.7599 ANGLE = 54149.3767 DIHED = 76450.3081 1-4 NB = 25287.3426 1-4 EEL = 341261.8734 VDWAALS = 230084.3508 EELEC = -2880354.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 62670.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644712.6462 EKtot = 487723.6393 EPtot = -2132436.2855 BOND = 20294.1175 ANGLE = 54226.8559 DIHED = 76171.6845 1-4 NB = 25330.7273 1-4 EEL = 341605.3512 VDWAALS = 229704.9491 EELEC = -2879769.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 62671.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644710.6985 EKtot = 488028.9855 EPtot = -2132739.6840 BOND = 20416.5092 ANGLE = 54206.8452 DIHED = 76331.5410 1-4 NB = 25292.6341 1-4 EEL = 341639.6912 VDWAALS = 228916.8672 EELEC = -2879543.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 62672.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644707.1055 EKtot = 487220.3168 EPtot = -2131927.4223 BOND = 20516.3809 ANGLE = 54234.8172 DIHED = 76261.7387 1-4 NB = 25217.0862 1-4 EEL = 341234.5329 VDWAALS = 231347.1497 EELEC = -2880739.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 62673.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644706.9411 EKtot = 487821.9791 EPtot = -2132528.9203 BOND = 20882.8681 ANGLE = 54328.9286 DIHED = 76180.3006 1-4 NB = 25247.6098 1-4 EEL = 341325.7676 VDWAALS = 231522.1596 EELEC = -2882016.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 62674.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644708.1495 EKtot = 487811.9923 EPtot = -2132520.1418 BOND = 20613.9416 ANGLE = 54386.7281 DIHED = 76322.0849 1-4 NB = 25235.7076 1-4 EEL = 341355.8986 VDWAALS = 230698.1859 EELEC = -2881132.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 62675.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644714.0301 EKtot = 487776.9420 EPtot = -2132490.9721 BOND = 20396.0728 ANGLE = 54513.2699 DIHED = 76328.0021 1-4 NB = 25274.8326 1-4 EEL = 341287.2237 VDWAALS = 231455.1766 EELEC = -2881745.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 62676.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644711.7559 EKtot = 488279.0196 EPtot = -2132990.7755 BOND = 20447.8629 ANGLE = 54485.9037 DIHED = 76316.2218 1-4 NB = 25301.6704 1-4 EEL = 341152.3668 VDWAALS = 231122.8564 EELEC = -2881817.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 62677.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644709.5552 EKtot = 488225.5088 EPtot = -2132935.0639 BOND = 20645.3610 ANGLE = 54307.5805 DIHED = 76175.4272 1-4 NB = 25251.0321 1-4 EEL = 341264.8991 VDWAALS = 230278.0502 EELEC = -2880857.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 62678.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644711.4071 EKtot = 487495.7984 EPtot = -2132207.2055 BOND = 20646.3595 ANGLE = 54460.4995 DIHED = 76140.0076 1-4 NB = 25275.0566 1-4 EEL = 341378.1905 VDWAALS = 230319.8929 EELEC = -2880427.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 62679.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644716.6260 EKtot = 487976.0990 EPtot = -2132692.7250 BOND = 20459.4049 ANGLE = 54432.4376 DIHED = 76328.0588 1-4 NB = 25349.7033 1-4 EEL = 341237.2797 VDWAALS = 231850.2055 EELEC = -2882349.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 62680.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644709.1945 EKtot = 487629.0507 EPtot = -2132338.2452 BOND = 20555.4226 ANGLE = 54633.1875 DIHED = 76216.8670 1-4 NB = 25316.5461 1-4 EEL = 341370.9390 VDWAALS = 230956.5547 EELEC = -2881387.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 62681.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644709.6794 EKtot = 488068.6703 EPtot = -2132778.3497 BOND = 20546.6001 ANGLE = 54237.6636 DIHED = 76187.0139 1-4 NB = 25272.6416 1-4 EEL = 341384.1942 VDWAALS = 230304.5452 EELEC = -2880711.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 62682.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644706.9126 EKtot = 487367.3998 EPtot = -2132074.3124 BOND = 20672.0241 ANGLE = 54408.0245 DIHED = 76181.7385 1-4 NB = 25166.7457 1-4 EEL = 341176.4959 VDWAALS = 230218.9744 EELEC = -2879898.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 62683.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644707.3492 EKtot = 487750.8660 EPtot = -2132458.2152 BOND = 20230.5307 ANGLE = 54444.5849 DIHED = 76168.2675 1-4 NB = 25290.1493 1-4 EEL = 341470.9928 VDWAALS = 229999.9328 EELEC = -2880062.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 62684.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644708.9449 EKtot = 487852.7901 EPtot = -2132561.7351 BOND = 20470.8110 ANGLE = 54288.1331 DIHED = 76267.2061 1-4 NB = 25266.7538 1-4 EEL = 341221.0158 VDWAALS = 230414.2691 EELEC = -2880489.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 62685.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644712.0157 EKtot = 487495.2114 EPtot = -2132207.2270 BOND = 20262.3344 ANGLE = 54325.0249 DIHED = 76162.3286 1-4 NB = 25208.6556 1-4 EEL = 341412.0397 VDWAALS = 232167.1928 EELEC = -2881744.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 62686.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644706.4919 EKtot = 488342.9120 EPtot = -2133049.4039 BOND = 20449.6634 ANGLE = 54254.4534 DIHED = 76333.5454 1-4 NB = 25356.8805 1-4 EEL = 341270.4183 VDWAALS = 231933.6579 EELEC = -2882648.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 62687.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644706.5718 EKtot = 487629.6253 EPtot = -2132336.1971 BOND = 20486.9607 ANGLE = 54404.1350 DIHED = 76231.9649 1-4 NB = 25304.7907 1-4 EEL = 341368.3295 VDWAALS = 230464.3500 EELEC = -2880596.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 62688.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644710.5503 EKtot = 487462.2349 EPtot = -2132172.7852 BOND = 20596.8714 ANGLE = 54202.1527 DIHED = 76262.8546 1-4 NB = 25263.0867 1-4 EEL = 340919.2902 VDWAALS = 230862.0050 EELEC = -2880279.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 62689.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644715.6959 EKtot = 487806.3752 EPtot = -2132522.0711 BOND = 20647.0620 ANGLE = 54247.5042 DIHED = 76109.3536 1-4 NB = 25219.7150 1-4 EEL = 341303.1885 VDWAALS = 231079.2189 EELEC = -2881128.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 62690.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644716.2928 EKtot = 487578.6876 EPtot = -2132294.9803 BOND = 20544.9740 ANGLE = 54203.1874 DIHED = 76110.2428 1-4 NB = 25266.9593 1-4 EEL = 341098.1208 VDWAALS = 230369.3517 EELEC = -2879887.8163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 62691.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644713.0030 EKtot = 487302.1195 EPtot = -2132015.1225 BOND = 20667.9061 ANGLE = 54346.0728 DIHED = 76258.7391 1-4 NB = 25279.7140 1-4 EEL = 341227.1150 VDWAALS = 231569.9148 EELEC = -2881364.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 62692.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644711.4765 EKtot = 488426.5546 EPtot = -2133138.0311 BOND = 20409.4005 ANGLE = 54292.6447 DIHED = 75992.9045 1-4 NB = 25248.7557 1-4 EEL = 341175.9088 VDWAALS = 230339.4720 EELEC = -2880597.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 62693.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644709.8960 EKtot = 487948.9359 EPtot = -2132658.8319 BOND = 20467.4350 ANGLE = 54663.2207 DIHED = 76362.2186 1-4 NB = 25341.3036 1-4 EEL = 341231.2173 VDWAALS = 231790.6092 EELEC = -2882514.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 62694.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644712.2553 EKtot = 487409.4100 EPtot = -2132121.6653 BOND = 20559.3560 ANGLE = 54666.3944 DIHED = 76367.4783 1-4 NB = 25173.8830 1-4 EEL = 341075.7070 VDWAALS = 230602.8828 EELEC = -2880567.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 62695.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644717.9449 EKtot = 488116.7296 EPtot = -2132834.6745 BOND = 20583.2111 ANGLE = 54411.0575 DIHED = 76062.0252 1-4 NB = 25266.9084 1-4 EEL = 341121.2180 VDWAALS = 231403.1736 EELEC = -2881682.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 62696.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644721.4773 EKtot = 488622.6501 EPtot = -2133344.1274 BOND = 20507.1054 ANGLE = 54347.8661 DIHED = 76067.4940 1-4 NB = 25248.6042 1-4 EEL = 341213.0460 VDWAALS = 230945.3831 EELEC = -2881673.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 62697.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644715.5588 EKtot = 487991.2482 EPtot = -2132706.8069 BOND = 20447.2304 ANGLE = 54747.3817 DIHED = 76228.3821 1-4 NB = 25222.9084 1-4 EEL = 341156.0292 VDWAALS = 229585.2508 EELEC = -2880093.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 62698.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644718.0663 EKtot = 488044.4171 EPtot = -2132762.4834 BOND = 20644.6931 ANGLE = 54347.5238 DIHED = 76214.2742 1-4 NB = 25343.8656 1-4 EEL = 341150.3597 VDWAALS = 232596.0870 EELEC = -2883059.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 62699.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644718.6510 EKtot = 488612.0223 EPtot = -2133330.6734 BOND = 20504.9451 ANGLE = 54359.9287 DIHED = 76023.6756 1-4 NB = 25283.1786 1-4 EEL = 341203.4811 VDWAALS = 230204.2587 EELEC = -2880910.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 62700.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644712.9646 EKtot = 487201.6036 EPtot = -2131914.5682 BOND = 20348.4542 ANGLE = 54510.6574 DIHED = 76189.6060 1-4 NB = 25308.7721 1-4 EEL = 341125.6459 VDWAALS = 229669.1596 EELEC = -2879066.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 62701.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644708.4444 EKtot = 487887.7331 EPtot = -2132596.1775 BOND = 20292.2169 ANGLE = 54444.3703 DIHED = 76481.8993 1-4 NB = 25299.5063 1-4 EEL = 341312.8244 VDWAALS = 230113.5299 EELEC = -2880540.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 62702.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644712.1365 EKtot = 487792.3238 EPtot = -2132504.4603 BOND = 20639.5932 ANGLE = 54111.0418 DIHED = 76201.7906 1-4 NB = 25202.2109 1-4 EEL = 341217.1728 VDWAALS = 231354.5782 EELEC = -2881230.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 62703.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644706.8355 EKtot = 488260.6078 EPtot = -2132967.4433 BOND = 20545.5927 ANGLE = 54549.8925 DIHED = 76190.6546 1-4 NB = 25191.1595 1-4 EEL = 341133.5951 VDWAALS = 231520.8626 EELEC = -2882099.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 62704.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644709.3592 EKtot = 487563.7975 EPtot = -2132273.1567 BOND = 20373.7398 ANGLE = 54408.2647 DIHED = 76282.2415 1-4 NB = 25148.9044 1-4 EEL = 341487.7600 VDWAALS = 230924.7094 EELEC = -2880898.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 62705.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644712.1188 EKtot = 488359.1812 EPtot = -2133071.3000 BOND = 20551.5726 ANGLE = 54245.7813 DIHED = 76174.6824 1-4 NB = 25217.4232 1-4 EEL = 341360.3578 VDWAALS = 231937.8724 EELEC = -2882558.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 62706.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644701.0609 EKtot = 486795.6072 EPtot = -2131496.6681 BOND = 20409.3559 ANGLE = 54900.0572 DIHED = 76267.9512 1-4 NB = 25247.2140 1-4 EEL = 341263.6390 VDWAALS = 230376.5456 EELEC = -2879961.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 62707.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644709.2145 EKtot = 487952.3321 EPtot = -2132661.5466 BOND = 20644.8585 ANGLE = 54438.9527 DIHED = 76199.8312 1-4 NB = 25244.4040 1-4 EEL = 341297.5974 VDWAALS = 230337.5443 EELEC = -2880824.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 62708.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644710.6880 EKtot = 487668.3658 EPtot = -2132379.0538 BOND = 20358.2805 ANGLE = 54360.4084 DIHED = 76299.9446 1-4 NB = 25279.6660 1-4 EEL = 341207.1565 VDWAALS = 231983.9391 EELEC = -2881868.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 62709.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644710.7950 EKtot = 488017.6958 EPtot = -2132728.4908 BOND = 20319.3635 ANGLE = 54455.4871 DIHED = 76407.9545 1-4 NB = 25233.4382 1-4 EEL = 341045.4094 VDWAALS = 229900.8332 EELEC = -2880090.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 62710.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644712.1981 EKtot = 487684.2239 EPtot = -2132396.4220 BOND = 20496.3630 ANGLE = 54357.2351 DIHED = 76017.5566 1-4 NB = 25219.4024 1-4 EEL = 341338.3183 VDWAALS = 230295.4835 EELEC = -2880120.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 62711.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644707.2488 EKtot = 488102.5761 EPtot = -2132809.8249 BOND = 20567.7306 ANGLE = 54433.2356 DIHED = 76159.3679 1-4 NB = 25246.8966 1-4 EEL = 341086.6994 VDWAALS = 231737.7153 EELEC = -2882041.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 62712.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644707.1448 EKtot = 487200.1410 EPtot = -2131907.2858 BOND = 20391.6990 ANGLE = 54423.6028 DIHED = 76247.7327 1-4 NB = 25282.4102 1-4 EEL = 341100.9416 VDWAALS = 232010.7008 EELEC = -2881364.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 62713.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644713.8563 EKtot = 488409.3785 EPtot = -2133123.2348 BOND = 20403.8949 ANGLE = 54101.0689 DIHED = 76080.6541 1-4 NB = 25205.4987 1-4 EEL = 340923.6270 VDWAALS = 230886.6805 EELEC = -2880724.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 62714.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644716.2853 EKtot = 488646.9302 EPtot = -2133363.2154 BOND = 20319.6154 ANGLE = 54291.0495 DIHED = 76250.1344 1-4 NB = 25205.2683 1-4 EEL = 341149.0041 VDWAALS = 231147.7255 EELEC = -2881726.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 62715.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644709.7698 EKtot = 488085.0509 EPtot = -2132794.8207 BOND = 20556.7966 ANGLE = 54177.9571 DIHED = 76266.9081 1-4 NB = 25257.6851 1-4 EEL = 341132.8406 VDWAALS = 231119.3245 EELEC = -2881306.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 62716.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644714.1829 EKtot = 487644.5667 EPtot = -2132358.7496 BOND = 20421.1209 ANGLE = 54170.9582 DIHED = 76486.1829 1-4 NB = 25330.1510 1-4 EEL = 341347.0195 VDWAALS = 231066.1318 EELEC = -2881180.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 62717.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644709.9405 EKtot = 488181.0571 EPtot = -2132890.9976 BOND = 20379.4789 ANGLE = 54542.6097 DIHED = 76361.7325 1-4 NB = 25247.8795 1-4 EEL = 341079.4848 VDWAALS = 230030.2132 EELEC = -2880532.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 62718.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644711.9478 EKtot = 486966.0543 EPtot = -2131678.0022 BOND = 20523.1028 ANGLE = 54350.2032 DIHED = 76377.3764 1-4 NB = 25416.1176 1-4 EEL = 341068.4466 VDWAALS = 230222.0015 EELEC = -2879635.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 62719.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644712.5021 EKtot = 487251.7920 EPtot = -2131964.2942 BOND = 20375.7545 ANGLE = 54182.6036 DIHED = 76252.0656 1-4 NB = 25357.9307 1-4 EEL = 341308.2651 VDWAALS = 232305.0982 EELEC = -2881746.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 62720.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644707.7364 EKtot = 486963.0980 EPtot = -2131670.8344 BOND = 20660.9055 ANGLE = 54552.3723 DIHED = 76279.5500 1-4 NB = 25269.5682 1-4 EEL = 341037.4708 VDWAALS = 230532.9013 EELEC = -2880003.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 62721.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644710.4539 EKtot = 488054.1126 EPtot = -2132764.5665 BOND = 20546.2308 ANGLE = 54070.5559 DIHED = 76176.2149 1-4 NB = 25234.5169 1-4 EEL = 341171.9639 VDWAALS = 230208.4234 EELEC = -2880172.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 62722.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644709.3776 EKtot = 488661.1846 EPtot = -2133370.5621 BOND = 20534.4579 ANGLE = 53883.9896 DIHED = 76223.8474 1-4 NB = 25281.8154 1-4 EEL = 341270.2314 VDWAALS = 231973.8314 EELEC = -2882538.7351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 62723.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644706.8454 EKtot = 487696.7470 EPtot = -2132403.5924 BOND = 20228.4768 ANGLE = 54297.6644 DIHED = 76226.6000 1-4 NB = 25377.1818 1-4 EEL = 341273.1989 VDWAALS = 230793.3198 EELEC = -2880600.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 62724.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644708.8874 EKtot = 487091.5590 EPtot = -2131800.4464 BOND = 20432.1575 ANGLE = 54269.1153 DIHED = 76313.0016 1-4 NB = 25366.3968 1-4 EEL = 341274.2739 VDWAALS = 230168.2065 EELEC = -2879623.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 62725.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644707.7503 EKtot = 487171.3304 EPtot = -2131879.0807 BOND = 20324.5686 ANGLE = 54476.1548 DIHED = 76032.0115 1-4 NB = 25316.6534 1-4 EEL = 341307.1087 VDWAALS = 231764.2502 EELEC = -2881099.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 62726.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644705.9903 EKtot = 487469.2755 EPtot = -2132175.2658 BOND = 20331.6027 ANGLE = 54089.7417 DIHED = 76179.6984 1-4 NB = 25411.7686 1-4 EEL = 341619.2681 VDWAALS = 230326.1901 EELEC = -2880133.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 62727.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644701.1852 EKtot = 487093.6970 EPtot = -2131794.8822 BOND = 20655.0639 ANGLE = 54324.0077 DIHED = 76120.0166 1-4 NB = 25202.2815 1-4 EEL = 341222.3464 VDWAALS = 231320.9573 EELEC = -2880639.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 62728.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644703.3137 EKtot = 487735.0320 EPtot = -2132438.3457 BOND = 20326.1159 ANGLE = 54334.1157 DIHED = 75985.4790 1-4 NB = 25208.0354 1-4 EEL = 341263.4941 VDWAALS = 231863.4200 EELEC = -2881419.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 62729.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644707.1426 EKtot = 487626.6978 EPtot = -2132333.8404 BOND = 20294.1711 ANGLE = 54122.3111 DIHED = 76278.6911 1-4 NB = 25309.5845 1-4 EEL = 341145.5895 VDWAALS = 230842.3461 EELEC = -2880326.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 62730.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644704.0978 EKtot = 487372.5416 EPtot = -2132076.6394 BOND = 20519.9847 ANGLE = 54007.4625 DIHED = 76120.9625 1-4 NB = 25259.2426 1-4 EEL = 341080.7783 VDWAALS = 229801.9039 EELEC = -2878866.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 62731.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644708.9016 EKtot = 487907.2083 EPtot = -2132616.1098 BOND = 20457.8171 ANGLE = 54139.3829 DIHED = 76240.8673 1-4 NB = 25358.1927 1-4 EEL = 341017.4325 VDWAALS = 230281.0220 EELEC = -2880110.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 62732.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644711.8807 EKtot = 487401.3825 EPtot = -2132113.2632 BOND = 20319.2022 ANGLE = 54051.2190 DIHED = 76231.1156 1-4 NB = 25268.7846 1-4 EEL = 341184.0689 VDWAALS = 230754.1086 EELEC = -2879921.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 62733.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644714.0107 EKtot = 487356.9762 EPtot = -2132070.9869 BOND = 20294.9254 ANGLE = 54118.6279 DIHED = 76283.9222 1-4 NB = 25268.7488 1-4 EEL = 341490.9927 VDWAALS = 232620.1973 EELEC = -2882148.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 62734.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644716.4278 EKtot = 487909.3742 EPtot = -2132625.8020 BOND = 20440.8724 ANGLE = 53971.4659 DIHED = 76199.5858 1-4 NB = 25268.4228 1-4 EEL = 341213.7725 VDWAALS = 231430.5263 EELEC = -2881150.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 62735.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644716.3128 EKtot = 487971.1562 EPtot = -2132687.4690 BOND = 20193.3329 ANGLE = 53954.2809 DIHED = 76377.4059 1-4 NB = 25365.4622 1-4 EEL = 341486.1767 VDWAALS = 231080.1520 EELEC = -2881144.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 62736.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644715.5798 EKtot = 487362.3902 EPtot = -2132077.9700 BOND = 20493.7277 ANGLE = 54251.3551 DIHED = 76307.5187 1-4 NB = 25331.1950 1-4 EEL = 341052.9484 VDWAALS = 230449.1136 EELEC = -2879963.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 62737.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644708.9781 EKtot = 486754.2530 EPtot = -2131463.2311 BOND = 20373.8349 ANGLE = 54422.3393 DIHED = 76463.5698 1-4 NB = 25245.3859 1-4 EEL = 341123.4836 VDWAALS = 230686.3356 EELEC = -2879778.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 62738.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644711.2421 EKtot = 487424.8915 EPtot = -2132136.1336 BOND = 20558.9908 ANGLE = 54208.5138 DIHED = 76147.1471 1-4 NB = 25279.2614 1-4 EEL = 341236.3343 VDWAALS = 230975.0380 EELEC = -2880541.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 62739.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644707.0108 EKtot = 487717.2646 EPtot = -2132424.2754 BOND = 20274.8508 ANGLE = 54507.2752 DIHED = 76329.8243 1-4 NB = 25247.8881 1-4 EEL = 341121.2118 VDWAALS = 230702.7980 EELEC = -2880608.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 62740.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644713.5860 EKtot = 487699.9953 EPtot = -2132413.5813 BOND = 20466.7825 ANGLE = 54512.9981 DIHED = 76079.2931 1-4 NB = 25256.8678 1-4 EEL = 341040.4698 VDWAALS = 231211.6876 EELEC = -2880981.6804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 62741.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644711.3437 EKtot = 488013.6215 EPtot = -2132724.9651 BOND = 20434.9401 ANGLE = 54231.9857 DIHED = 76254.7918 1-4 NB = 25198.9021 1-4 EEL = 341189.5613 VDWAALS = 231291.2316 EELEC = -2881326.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 62742.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644709.2069 EKtot = 487937.1971 EPtot = -2132646.4040 BOND = 20318.6007 ANGLE = 54339.6519 DIHED = 76267.2958 1-4 NB = 25349.3045 1-4 EEL = 341396.1681 VDWAALS = 230557.2914 EELEC = -2880874.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 62743.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644712.1655 EKtot = 488219.3046 EPtot = -2132931.4700 BOND = 20562.2733 ANGLE = 54202.5953 DIHED = 76212.6598 1-4 NB = 25254.6625 1-4 EEL = 340974.8764 VDWAALS = 231272.5464 EELEC = -2881411.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 62744.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644709.3072 EKtot = 488270.2318 EPtot = -2132979.5390 BOND = 20522.8593 ANGLE = 54102.2216 DIHED = 76315.5935 1-4 NB = 25080.0228 1-4 EEL = 340948.7340 VDWAALS = 229545.0261 EELEC = -2879493.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 62745.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644711.8627 EKtot = 487282.1777 EPtot = -2131994.0404 BOND = 20411.2133 ANGLE = 54242.6747 DIHED = 76104.6601 1-4 NB = 25348.4863 1-4 EEL = 341355.4231 VDWAALS = 231288.8433 EELEC = -2880745.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 62746.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644705.9376 EKtot = 487910.1054 EPtot = -2132616.0430 BOND = 20207.0914 ANGLE = 54366.4493 DIHED = 76236.3209 1-4 NB = 25328.1688 1-4 EEL = 341280.6606 VDWAALS = 231649.6091 EELEC = -2881684.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 62747.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644719.5719 EKtot = 487232.5389 EPtot = -2131952.1108 BOND = 20275.7653 ANGLE = 54256.3961 DIHED = 76297.1217 1-4 NB = 25326.6292 1-4 EEL = 341286.7768 VDWAALS = 230360.6181 EELEC = -2879755.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 62748.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644711.9606 EKtot = 487314.7554 EPtot = -2132026.7159 BOND = 20313.3354 ANGLE = 54260.2659 DIHED = 76377.5409 1-4 NB = 25217.2011 1-4 EEL = 341090.7743 VDWAALS = 231490.2543 EELEC = -2880776.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 62749.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644717.8282 EKtot = 487659.2781 EPtot = -2132377.1063 BOND = 20373.5250 ANGLE = 54364.1956 DIHED = 76124.0701 1-4 NB = 25302.7730 1-4 EEL = 341435.0597 VDWAALS = 230891.8675 EELEC = -2880868.5971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 62750.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644712.2870 EKtot = 487692.4284 EPtot = -2132404.7154 BOND = 20474.4002 ANGLE = 54452.3423 DIHED = 76334.1806 1-4 NB = 25249.8210 1-4 EEL = 341441.9409 VDWAALS = 230271.5768 EELEC = -2880628.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 62751.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644711.7167 EKtot = 487698.5237 EPtot = -2132410.2403 BOND = 20489.4748 ANGLE = 54486.6989 DIHED = 76109.3899 1-4 NB = 25188.6224 1-4 EEL = 341350.7684 VDWAALS = 229733.6429 EELEC = -2879768.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 62752.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644708.8840 EKtot = 487913.0821 EPtot = -2132621.9661 BOND = 20538.5667 ANGLE = 54346.4838 DIHED = 76323.7380 1-4 NB = 25305.5830 1-4 EEL = 341193.4174 VDWAALS = 230514.3905 EELEC = -2880844.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 62753.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644709.6642 EKtot = 488301.0990 EPtot = -2133010.7632 BOND = 20391.6054 ANGLE = 54409.1949 DIHED = 76187.0400 1-4 NB = 25274.8217 1-4 EEL = 341130.6258 VDWAALS = 230667.4836 EELEC = -2881071.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 62754.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644714.2921 EKtot = 487937.3078 EPtot = -2132651.5999 BOND = 20384.9791 ANGLE = 54159.8820 DIHED = 76348.0192 1-4 NB = 25164.3933 1-4 EEL = 341117.6479 VDWAALS = 229849.9970 EELEC = -2879676.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 62755.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644710.9870 EKtot = 487623.5859 EPtot = -2132334.5729 BOND = 20389.7253 ANGLE = 54153.7888 DIHED = 76367.3913 1-4 NB = 25224.7098 1-4 EEL = 341315.5641 VDWAALS = 231557.3624 EELEC = -2881343.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 62756.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644703.1686 EKtot = 487135.7876 EPtot = -2131838.9562 BOND = 20636.4864 ANGLE = 54432.1449 DIHED = 76250.7430 1-4 NB = 25259.3520 1-4 EEL = 341015.9162 VDWAALS = 231292.0949 EELEC = -2880725.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 62757.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644708.8349 EKtot = 487324.6967 EPtot = -2132033.5316 BOND = 20459.4076 ANGLE = 54255.8614 DIHED = 76521.2015 1-4 NB = 25186.8257 1-4 EEL = 341249.2998 VDWAALS = 231896.7662 EELEC = -2881602.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 62758.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644708.4174 EKtot = 487205.4938 EPtot = -2131913.9112 BOND = 20540.9093 ANGLE = 54369.0202 DIHED = 76126.3857 1-4 NB = 25171.7108 1-4 EEL = 340844.1150 VDWAALS = 230029.2557 EELEC = -2878995.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 62759.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644706.8281 EKtot = 487184.8707 EPtot = -2131891.6987 BOND = 20529.7227 ANGLE = 54476.2551 DIHED = 76481.0351 1-4 NB = 25133.8247 1-4 EEL = 341078.3163 VDWAALS = 231847.0713 EELEC = -2881437.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 62760.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644708.4402 EKtot = 487682.8933 EPtot = -2132391.3335 BOND = 20440.3204 ANGLE = 54245.2917 DIHED = 76082.2868 1-4 NB = 25388.6817 1-4 EEL = 341465.6842 VDWAALS = 230052.2223 EELEC = -2880065.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 62761.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644704.5193 EKtot = 487436.6636 EPtot = -2132141.1829 BOND = 20532.5110 ANGLE = 54333.7750 DIHED = 76300.6161 1-4 NB = 25198.5950 1-4 EEL = 341015.1608 VDWAALS = 229686.7363 EELEC = -2879208.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 62762.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644713.7087 EKtot = 488303.6463 EPtot = -2133017.3550 BOND = 20504.9978 ANGLE = 54079.2707 DIHED = 76315.7354 1-4 NB = 25305.2483 1-4 EEL = 340982.4003 VDWAALS = 230940.1657 EELEC = -2881145.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 62763.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644712.4251 EKtot = 487971.1093 EPtot = -2132683.5344 BOND = 20539.4505 ANGLE = 53891.4420 DIHED = 76287.9107 1-4 NB = 25312.2073 1-4 EEL = 341368.1537 VDWAALS = 230459.5360 EELEC = -2880542.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 62764.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644708.8299 EKtot = 487159.9317 EPtot = -2131868.7615 BOND = 20126.5424 ANGLE = 54472.6394 DIHED = 76315.3858 1-4 NB = 25315.3039 1-4 EEL = 341409.2822 VDWAALS = 229874.5591 EELEC = -2879382.4744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 62765.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644705.6273 EKtot = 486916.2863 EPtot = -2131621.9136 BOND = 20389.1479 ANGLE = 54227.2903 DIHED = 76259.2200 1-4 NB = 25320.5972 1-4 EEL = 341376.4845 VDWAALS = 231419.5469 EELEC = -2880614.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 62766.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644706.4329 EKtot = 486848.7029 EPtot = -2131555.1358 BOND = 20406.5064 ANGLE = 54160.3352 DIHED = 76277.7536 1-4 NB = 25192.6212 1-4 EEL = 341389.7601 VDWAALS = 230959.5417 EELEC = -2879941.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 62767.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644709.0261 EKtot = 487569.5454 EPtot = -2132278.5715 BOND = 20494.0519 ANGLE = 54104.0597 DIHED = 76211.5162 1-4 NB = 25268.6977 1-4 EEL = 341423.8627 VDWAALS = 231140.8036 EELEC = -2880921.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 62768.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644710.6474 EKtot = 487345.8631 EPtot = -2132056.5105 BOND = 20334.2212 ANGLE = 54023.2105 DIHED = 76246.5427 1-4 NB = 25425.7826 1-4 EEL = 341174.8073 VDWAALS = 231319.4245 EELEC = -2880580.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 62769.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644708.3426 EKtot = 487738.0495 EPtot = -2132446.3921 BOND = 20365.2679 ANGLE = 54044.0543 DIHED = 76276.2987 1-4 NB = 25293.4654 1-4 EEL = 341260.1717 VDWAALS = 231459.8002 EELEC = -2881145.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 62770.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644711.2492 EKtot = 487735.8910 EPtot = -2132447.1402 BOND = 20256.9231 ANGLE = 54324.6562 DIHED = 76472.7424 1-4 NB = 25381.0214 1-4 EEL = 341227.8291 VDWAALS = 227901.6963 EELEC = -2878012.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 62771.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644710.7639 EKtot = 487359.2427 EPtot = -2132070.0066 BOND = 20291.1591 ANGLE = 54171.0356 DIHED = 76289.3221 1-4 NB = 25351.2531 1-4 EEL = 341290.6974 VDWAALS = 230030.8082 EELEC = -2879494.2821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 62772.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644710.5267 EKtot = 486973.2955 EPtot = -2131683.8222 BOND = 20429.1166 ANGLE = 54080.5368 DIHED = 76146.4900 1-4 NB = 25352.9623 1-4 EEL = 341627.7164 VDWAALS = 230791.0800 EELEC = -2880111.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 62773.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644708.7605 EKtot = 487630.3376 EPtot = -2132339.0981 BOND = 20487.2947 ANGLE = 54425.5164 DIHED = 76296.0876 1-4 NB = 25205.4532 1-4 EEL = 341359.7606 VDWAALS = 230442.7451 EELEC = -2880555.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 62774.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644713.6835 EKtot = 488000.9775 EPtot = -2132714.6610 BOND = 20235.6837 ANGLE = 53994.9340 DIHED = 76269.1823 1-4 NB = 25151.7802 1-4 EEL = 341336.6840 VDWAALS = 231901.3565 EELEC = -2881604.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 62775.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644708.0706 EKtot = 487881.6794 EPtot = -2132589.7500 BOND = 20409.0942 ANGLE = 54083.3166 DIHED = 76294.4172 1-4 NB = 25322.0909 1-4 EEL = 341334.4952 VDWAALS = 230704.9651 EELEC = -2880738.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 62776.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644716.3829 EKtot = 487757.8089 EPtot = -2132474.1918 BOND = 20556.4643 ANGLE = 53800.4048 DIHED = 76274.3023 1-4 NB = 25254.6356 1-4 EEL = 341215.1094 VDWAALS = 230233.3069 EELEC = -2879808.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 62777.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644716.1750 EKtot = 487955.3392 EPtot = -2132671.5142 BOND = 20418.7169 ANGLE = 53835.4805 DIHED = 76490.6014 1-4 NB = 25335.1389 1-4 EEL = 341152.9123 VDWAALS = 230785.1339 EELEC = -2880689.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 62778.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644709.6713 EKtot = 487640.2886 EPtot = -2132349.9599 BOND = 20440.6758 ANGLE = 53917.6389 DIHED = 76321.4537 1-4 NB = 25325.3702 1-4 EEL = 341056.3156 VDWAALS = 230760.9788 EELEC = -2880172.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 62779.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644706.9654 EKtot = 488211.3037 EPtot = -2132918.2691 BOND = 20395.3275 ANGLE = 54192.2122 DIHED = 76360.0316 1-4 NB = 25243.3656 1-4 EEL = 341304.3442 VDWAALS = 230529.8037 EELEC = -2880943.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 62780.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644708.5921 EKtot = 487264.1501 EPtot = -2131972.7422 BOND = 20533.3156 ANGLE = 53806.0658 DIHED = 76378.7319 1-4 NB = 25274.7418 1-4 EEL = 341281.2586 VDWAALS = 232109.4418 EELEC = -2881356.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 62781.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644709.9438 EKtot = 487773.8562 EPtot = -2132483.8000 BOND = 20349.2732 ANGLE = 53923.8923 DIHED = 76303.3724 1-4 NB = 25335.5825 1-4 EEL = 341136.2441 VDWAALS = 230922.2778 EELEC = -2880454.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 62782.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644703.4045 EKtot = 487516.6413 EPtot = -2132220.0458 BOND = 20153.4185 ANGLE = 54452.4224 DIHED = 76479.6970 1-4 NB = 25295.3908 1-4 EEL = 341253.2043 VDWAALS = 231028.5056 EELEC = -2880882.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 62783.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644707.7702 EKtot = 486895.8370 EPtot = -2131603.6073 BOND = 20303.7040 ANGLE = 54122.2302 DIHED = 76260.6934 1-4 NB = 25342.7779 1-4 EEL = 341259.1550 VDWAALS = 229977.8987 EELEC = -2878870.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 62784.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644710.6754 EKtot = 487647.5513 EPtot = -2132358.2267 BOND = 20344.3912 ANGLE = 54399.1155 DIHED = 76119.8853 1-4 NB = 25278.1550 1-4 EEL = 341162.3272 VDWAALS = 231037.0490 EELEC = -2880699.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 62785.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644714.8348 EKtot = 488050.1096 EPtot = -2132764.9443 BOND = 20388.4236 ANGLE = 53925.1925 DIHED = 76299.5757 1-4 NB = 25271.5840 1-4 EEL = 341090.9469 VDWAALS = 231362.7927 EELEC = -2881103.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 62786.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644706.8522 EKtot = 487391.7009 EPtot = -2132098.5531 BOND = 20374.6928 ANGLE = 54242.6772 DIHED = 76321.7317 1-4 NB = 25426.2599 1-4 EEL = 341296.4336 VDWAALS = 230403.7779 EELEC = -2880164.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 62787.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644709.1676 EKtot = 487105.4996 EPtot = -2131814.6672 BOND = 20567.3908 ANGLE = 54346.2176 DIHED = 76326.4426 1-4 NB = 25245.3547 1-4 EEL = 340975.4698 VDWAALS = 232043.8495 EELEC = -2881319.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 62788.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644704.3100 EKtot = 487607.9219 EPtot = -2132312.2318 BOND = 20376.6924 ANGLE = 54478.8373 DIHED = 76332.0743 1-4 NB = 25338.7061 1-4 EEL = 341240.7638 VDWAALS = 230132.6795 EELEC = -2880211.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 62789.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644707.4577 EKtot = 487616.4734 EPtot = -2132323.9310 BOND = 20275.1494 ANGLE = 54164.5423 DIHED = 76250.9818 1-4 NB = 25276.4828 1-4 EEL = 341200.6391 VDWAALS = 230409.2438 EELEC = -2879900.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 62790.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644706.7873 EKtot = 488258.0040 EPtot = -2132964.7913 BOND = 20260.8450 ANGLE = 54250.4122 DIHED = 76156.5128 1-4 NB = 25347.0179 1-4 EEL = 341371.2166 VDWAALS = 230712.1502 EELEC = -2881062.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 62791.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644706.0750 EKtot = 487048.1360 EPtot = -2131754.2109 BOND = 20500.5207 ANGLE = 54277.0815 DIHED = 76195.3546 1-4 NB = 25305.0685 1-4 EEL = 341045.8511 VDWAALS = 230769.8336 EELEC = -2879847.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 62792.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644706.3707 EKtot = 487293.6052 EPtot = -2131999.9759 BOND = 20430.2409 ANGLE = 54205.5839 DIHED = 76213.9596 1-4 NB = 25202.0425 1-4 EEL = 341230.9409 VDWAALS = 229589.2168 EELEC = -2878871.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 62793.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644704.0374 EKtot = 487168.0028 EPtot = -2131872.0403 BOND = 20626.0127 ANGLE = 54220.8759 DIHED = 76290.9137 1-4 NB = 25243.6001 1-4 EEL = 341244.1741 VDWAALS = 229629.4945 EELEC = -2879127.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 62794.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644703.9599 EKtot = 487630.8797 EPtot = -2132334.8396 BOND = 20452.8132 ANGLE = 54363.9469 DIHED = 76292.3082 1-4 NB = 25334.0857 1-4 EEL = 341267.1294 VDWAALS = 231407.9054 EELEC = -2881453.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 62795.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644703.2203 EKtot = 487660.5070 EPtot = -2132363.7273 BOND = 20438.2637 ANGLE = 54457.4508 DIHED = 76209.1513 1-4 NB = 25350.5034 1-4 EEL = 341268.8097 VDWAALS = 230733.9408 EELEC = -2880821.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 62796.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644708.1060 EKtot = 487585.9795 EPtot = -2132294.0854 BOND = 20446.3720 ANGLE = 54484.5420 DIHED = 76184.2357 1-4 NB = 25258.6568 1-4 EEL = 341042.3749 VDWAALS = 231286.5578 EELEC = -2880996.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 62797.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644711.3537 EKtot = 488090.2779 EPtot = -2132801.6316 BOND = 20530.1695 ANGLE = 54178.1282 DIHED = 76323.7974 1-4 NB = 25374.9386 1-4 EEL = 341386.6240 VDWAALS = 230360.6342 EELEC = -2880955.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 62798.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644709.1706 EKtot = 487987.7840 EPtot = -2132696.9546 BOND = 20315.5279 ANGLE = 54441.3154 DIHED = 76187.9486 1-4 NB = 25249.4732 1-4 EEL = 341318.3530 VDWAALS = 230159.1111 EELEC = -2880368.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 62799.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644704.3236 EKtot = 487695.5970 EPtot = -2132399.9206 BOND = 20670.1270 ANGLE = 54403.7176 DIHED = 76050.7587 1-4 NB = 25348.9344 1-4 EEL = 341340.5128 VDWAALS = 228581.2280 EELEC = -2878795.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 62800.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644703.9990 EKtot = 487812.7925 EPtot = -2132516.7915 BOND = 20574.1496 ANGLE = 54270.1149 DIHED = 76087.3740 1-4 NB = 25270.9695 1-4 EEL = 341065.1947 VDWAALS = 230047.9964 EELEC = -2879832.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 62801.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644706.4655 EKtot = 487775.9418 EPtot = -2132482.4073 BOND = 20628.2813 ANGLE = 54409.5252 DIHED = 76252.2101 1-4 NB = 25261.1555 1-4 EEL = 341211.3837 VDWAALS = 230178.0516 EELEC = -2880423.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 62802.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644710.8390 EKtot = 487365.1753 EPtot = -2132076.0143 BOND = 20530.6848 ANGLE = 53981.2218 DIHED = 76451.0295 1-4 NB = 25282.3280 1-4 EEL = 341383.7647 VDWAALS = 229825.5446 EELEC = -2879530.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 62803.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644705.1123 EKtot = 487032.1049 EPtot = -2131737.2172 BOND = 20447.7731 ANGLE = 54320.9137 DIHED = 76342.8097 1-4 NB = 25264.2033 1-4 EEL = 341121.5158 VDWAALS = 231593.4280 EELEC = -2880827.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 62804.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644704.0524 EKtot = 488090.1254 EPtot = -2132794.1778 BOND = 20468.9694 ANGLE = 54240.8379 DIHED = 76083.5368 1-4 NB = 25262.8058 1-4 EEL = 341326.6001 VDWAALS = 230907.2347 EELEC = -2881084.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 62805.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644706.0184 EKtot = 487351.8897 EPtot = -2132057.9081 BOND = 20419.0160 ANGLE = 54393.7143 DIHED = 76195.2471 1-4 NB = 25306.4210 1-4 EEL = 341366.0920 VDWAALS = 230307.1811 EELEC = -2880045.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 62806.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644702.5909 EKtot = 487934.2262 EPtot = -2132636.8171 BOND = 20191.0622 ANGLE = 54538.7889 DIHED = 76143.1314 1-4 NB = 25404.6538 1-4 EEL = 341049.2869 VDWAALS = 230225.6073 EELEC = -2880189.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 62807.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644710.2446 EKtot = 488198.9058 EPtot = -2132909.1504 BOND = 20210.7857 ANGLE = 54058.1886 DIHED = 76247.0341 1-4 NB = 25351.6093 1-4 EEL = 341102.5093 VDWAALS = 231596.8414 EELEC = -2881476.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 62808.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644715.0338 EKtot = 487800.8548 EPtot = -2132515.8886 BOND = 20281.9144 ANGLE = 54021.1130 DIHED = 76175.6454 1-4 NB = 25284.6830 1-4 EEL = 341519.8514 VDWAALS = 228885.2676 EELEC = -2878684.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 62809.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644707.9975 EKtot = 487294.6905 EPtot = -2132002.6880 BOND = 20800.9817 ANGLE = 54239.1908 DIHED = 76084.0676 1-4 NB = 25283.1372 1-4 EEL = 341289.9212 VDWAALS = 230637.4815 EELEC = -2880337.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 62810.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644705.2408 EKtot = 487477.9478 EPtot = -2132183.1886 BOND = 20688.6081 ANGLE = 54326.2317 DIHED = 76282.5331 1-4 NB = 25322.0628 1-4 EEL = 341209.7564 VDWAALS = 230070.2636 EELEC = -2880082.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 62811.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644712.0189 EKtot = 487320.5696 EPtot = -2132032.5886 BOND = 20572.6107 ANGLE = 53934.4718 DIHED = 76136.2152 1-4 NB = 25216.8119 1-4 EEL = 341222.0082 VDWAALS = 231172.6061 EELEC = -2880287.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 62812.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644706.9098 EKtot = 487046.6366 EPtot = -2131753.5463 BOND = 20453.0754 ANGLE = 54218.8439 DIHED = 76283.7804 1-4 NB = 25297.4954 1-4 EEL = 341230.9704 VDWAALS = 229349.1111 EELEC = -2878586.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 62813.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644708.6686 EKtot = 488222.0317 EPtot = -2132930.7003 BOND = 20606.6959 ANGLE = 54503.6345 DIHED = 76207.7638 1-4 NB = 25262.9833 1-4 EEL = 341296.2485 VDWAALS = 231381.1441 EELEC = -2882189.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 62814.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644710.1393 EKtot = 487205.1126 EPtot = -2131915.2519 BOND = 20389.5745 ANGLE = 54327.2822 DIHED = 76427.3780 1-4 NB = 25350.1399 1-4 EEL = 341239.3906 VDWAALS = 230021.5512 EELEC = -2879670.5684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 62815.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644711.3312 EKtot = 487611.5506 EPtot = -2132322.8819 BOND = 20347.0227 ANGLE = 54549.9543 DIHED = 76265.0182 1-4 NB = 25359.2462 1-4 EEL = 341156.6819 VDWAALS = 232151.0777 EELEC = -2882151.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 62816.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644711.8837 EKtot = 487165.2573 EPtot = -2131877.1410 BOND = 20599.9829 ANGLE = 54576.9886 DIHED = 76365.1339 1-4 NB = 25189.1699 1-4 EEL = 341247.3876 VDWAALS = 230910.6623 EELEC = -2880766.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 62817.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644708.5510 EKtot = 487390.5210 EPtot = -2132099.0720 BOND = 20538.1634 ANGLE = 54482.0574 DIHED = 76316.4943 1-4 NB = 25269.2449 1-4 EEL = 341203.6102 VDWAALS = 231432.4134 EELEC = -2881341.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 62818.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644700.7990 EKtot = 487241.3788 EPtot = -2131942.1779 BOND = 20685.0253 ANGLE = 54646.6482 DIHED = 75981.6260 1-4 NB = 25258.7520 1-4 EEL = 341112.5668 VDWAALS = 229668.4398 EELEC = -2879295.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 62819.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644705.2683 EKtot = 487489.0291 EPtot = -2132194.2975 BOND = 20565.9242 ANGLE = 54460.9928 DIHED = 76229.5619 1-4 NB = 25268.7017 1-4 EEL = 341439.4681 VDWAALS = 230468.0312 EELEC = -2880626.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 62820.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644714.0167 EKtot = 488385.0110 EPtot = -2133099.0277 BOND = 20355.3847 ANGLE = 54136.1273 DIHED = 76202.0890 1-4 NB = 25357.1287 1-4 EEL = 341291.0345 VDWAALS = 230816.1010 EELEC = -2881256.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 62821.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644711.1479 EKtot = 486664.8535 EPtot = -2131376.0014 BOND = 20514.9900 ANGLE = 54216.6765 DIHED = 76162.6509 1-4 NB = 25293.6695 1-4 EEL = 341634.0611 VDWAALS = 230438.9797 EELEC = -2879637.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 62822.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644710.5304 EKtot = 487305.8699 EPtot = -2132016.4002 BOND = 20333.6738 ANGLE = 54270.8856 DIHED = 76242.4693 1-4 NB = 25271.1624 1-4 EEL = 341412.2175 VDWAALS = 230674.5393 EELEC = -2880221.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 62823.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644709.5284 EKtot = 487952.8703 EPtot = -2132662.3987 BOND = 20491.0164 ANGLE = 54310.8361 DIHED = 76289.0077 1-4 NB = 25321.5172 1-4 EEL = 341209.6790 VDWAALS = 229685.0093 EELEC = -2879969.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 62824.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644711.2712 EKtot = 487927.1549 EPtot = -2132638.4260 BOND = 20416.6087 ANGLE = 54508.4586 DIHED = 76212.1917 1-4 NB = 25252.8484 1-4 EEL = 341180.1878 VDWAALS = 231524.3008 EELEC = -2881733.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 62825.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644706.9249 EKtot = 486956.9220 EPtot = -2131663.8469 BOND = 20388.9957 ANGLE = 54369.6539 DIHED = 76302.1398 1-4 NB = 25339.8254 1-4 EEL = 341247.9712 VDWAALS = 231088.9376 EELEC = -2880401.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 62826.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644715.8257 EKtot = 488238.6980 EPtot = -2132954.5238 BOND = 20575.9597 ANGLE = 54318.7914 DIHED = 76274.4131 1-4 NB = 25184.2300 1-4 EEL = 340792.8024 VDWAALS = 230472.2184 EELEC = -2880572.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 62827.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644710.3293 EKtot = 488178.1877 EPtot = -2132888.5170 BOND = 20477.7940 ANGLE = 54101.8033 DIHED = 76255.6654 1-4 NB = 25317.8634 1-4 EEL = 341009.5598 VDWAALS = 231238.9418 EELEC = -2881290.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 62828.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644713.3271 EKtot = 488332.1410 EPtot = -2133045.4681 BOND = 20497.2626 ANGLE = 53984.4551 DIHED = 76265.7032 1-4 NB = 25308.4755 1-4 EEL = 341210.2657 VDWAALS = 232053.5901 EELEC = -2882365.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 62829.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644712.4512 EKtot = 487648.5223 EPtot = -2132360.9735 BOND = 20386.8496 ANGLE = 54170.1813 DIHED = 76251.6743 1-4 NB = 25261.2637 1-4 EEL = 341213.1179 VDWAALS = 230728.8766 EELEC = -2880372.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 62830.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644713.4413 EKtot = 487540.8295 EPtot = -2132254.2707 BOND = 20421.4127 ANGLE = 54217.0946 DIHED = 76179.2055 1-4 NB = 25300.6113 1-4 EEL = 341227.3654 VDWAALS = 230493.9474 EELEC = -2880093.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 62831.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644713.7444 EKtot = 488168.7603 EPtot = -2132882.5047 BOND = 20478.6221 ANGLE = 54181.7735 DIHED = 76336.6339 1-4 NB = 25322.4976 1-4 EEL = 341185.5928 VDWAALS = 231741.5779 EELEC = -2882129.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 62832.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644714.1100 EKtot = 487262.3180 EPtot = -2131976.4281 BOND = 20541.3551 ANGLE = 54307.2400 DIHED = 76201.9331 1-4 NB = 25278.7350 1-4 EEL = 341207.3458 VDWAALS = 229055.2016 EELEC = -2878568.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 62833.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644706.9917 EKtot = 487890.9999 EPtot = -2132597.9916 BOND = 20646.4866 ANGLE = 54297.0436 DIHED = 76184.8526 1-4 NB = 25233.6849 1-4 EEL = 341021.6724 VDWAALS = 230723.8863 EELEC = -2880705.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 62834.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644705.5952 EKtot = 487507.1341 EPtot = -2132212.7293 BOND = 20460.8621 ANGLE = 54374.6252 DIHED = 76183.6229 1-4 NB = 25240.1103 1-4 EEL = 341326.2015 VDWAALS = 231021.1272 EELEC = -2880819.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 62835.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644705.8443 EKtot = 487819.0783 EPtot = -2132524.9227 BOND = 20567.8244 ANGLE = 54322.0201 DIHED = 76210.5474 1-4 NB = 25152.5225 1-4 EEL = 340981.5596 VDWAALS = 230369.3901 EELEC = -2880128.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 62836.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644710.8270 EKtot = 487935.0169 EPtot = -2132645.8438 BOND = 20530.7932 ANGLE = 54248.1709 DIHED = 76183.6661 1-4 NB = 25156.7028 1-4 EEL = 341058.5878 VDWAALS = 229991.1994 EELEC = -2879814.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 62837.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644709.3856 EKtot = 487757.2070 EPtot = -2132466.5926 BOND = 20557.3355 ANGLE = 54302.2579 DIHED = 76102.2054 1-4 NB = 25270.8549 1-4 EEL = 341481.9124 VDWAALS = 230380.2698 EELEC = -2880561.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 62838.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644707.0520 EKtot = 487630.3087 EPtot = -2132337.3606 BOND = 20471.3159 ANGLE = 54469.8221 DIHED = 76332.8161 1-4 NB = 25329.3228 1-4 EEL = 341130.9145 VDWAALS = 231946.3574 EELEC = -2882017.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 62839.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644708.1630 EKtot = 487391.3817 EPtot = -2132099.5447 BOND = 20479.7854 ANGLE = 54417.8419 DIHED = 76244.5435 1-4 NB = 25261.7664 1-4 EEL = 340987.6255 VDWAALS = 231497.3056 EELEC = -2880988.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 62840.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644709.6466 EKtot = 487615.8824 EPtot = -2132325.5290 BOND = 20554.1612 ANGLE = 54263.3397 DIHED = 76201.7780 1-4 NB = 25315.6435 1-4 EEL = 341111.4409 VDWAALS = 231406.5919 EELEC = -2881178.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 62841.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644710.8436 EKtot = 487518.3521 EPtot = -2132229.1957 BOND = 20483.7584 ANGLE = 54244.7399 DIHED = 76259.5667 1-4 NB = 25312.7767 1-4 EEL = 341182.1996 VDWAALS = 229995.1645 EELEC = -2879707.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 62842.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644710.1020 EKtot = 486820.6735 EPtot = -2131530.7754 BOND = 20443.0874 ANGLE = 54254.3278 DIHED = 76296.3933 1-4 NB = 25342.9632 1-4 EEL = 341100.8847 VDWAALS = 230758.9808 EELEC = -2879727.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 62843.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644708.0483 EKtot = 488149.5373 EPtot = -2132857.5855 BOND = 20596.6818 ANGLE = 54237.8775 DIHED = 76258.0785 1-4 NB = 25213.2433 1-4 EEL = 340963.2940 VDWAALS = 230916.3433 EELEC = -2881043.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 62844.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644708.3923 EKtot = 488337.5370 EPtot = -2133045.9293 BOND = 20498.9979 ANGLE = 54294.2289 DIHED = 76127.9107 1-4 NB = 25295.6656 1-4 EEL = 341018.5585 VDWAALS = 231452.7746 EELEC = -2881734.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 62845.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644714.0363 EKtot = 488008.8595 EPtot = -2132722.8958 BOND = 20527.6009 ANGLE = 54198.3204 DIHED = 76257.6970 1-4 NB = 25318.7554 1-4 EEL = 341301.5976 VDWAALS = 229855.7837 EELEC = -2880182.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 62846.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644709.0684 EKtot = 487554.3691 EPtot = -2132263.4376 BOND = 20547.9863 ANGLE = 53957.9628 DIHED = 76050.8943 1-4 NB = 25379.7137 1-4 EEL = 341416.6750 VDWAALS = 230658.0498 EELEC = -2880274.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 62847.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644707.7851 EKtot = 488095.9334 EPtot = -2132803.7186 BOND = 20291.3516 ANGLE = 54491.1482 DIHED = 76140.6262 1-4 NB = 25290.0936 1-4 EEL = 341262.8877 VDWAALS = 231041.6523 EELEC = -2881321.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 62848.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644709.9553 EKtot = 487645.8687 EPtot = -2132355.8241 BOND = 20466.4087 ANGLE = 54165.7689 DIHED = 76273.2323 1-4 NB = 25129.7030 1-4 EEL = 341352.4816 VDWAALS = 231587.2375 EELEC = -2881330.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 62849.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644710.6989 EKtot = 487799.6530 EPtot = -2132510.3519 BOND = 20663.9359 ANGLE = 53955.0414 DIHED = 76139.3016 1-4 NB = 25265.2662 1-4 EEL = 341254.5918 VDWAALS = 229917.6267 EELEC = -2879706.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 62850.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644707.6335 EKtot = 488180.7391 EPtot = -2132888.3726 BOND = 20489.6259 ANGLE = 54093.8533 DIHED = 76223.7741 1-4 NB = 25256.1906 1-4 EEL = 341242.9480 VDWAALS = 230174.8191 EELEC = -2880369.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 62851.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644708.6408 EKtot = 487634.2052 EPtot = -2132342.8459 BOND = 20256.2407 ANGLE = 54277.5661 DIHED = 76408.9860 1-4 NB = 25338.5564 1-4 EEL = 341275.0727 VDWAALS = 231413.3839 EELEC = -2881312.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 62852.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644712.5059 EKtot = 488082.2625 EPtot = -2132794.7684 BOND = 20373.9626 ANGLE = 54129.9594 DIHED = 76185.6385 1-4 NB = 25351.9355 1-4 EEL = 341300.2808 VDWAALS = 230934.7567 EELEC = -2881071.3018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 62853.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644709.7803 EKtot = 488002.3074 EPtot = -2132712.0877 BOND = 20290.3629 ANGLE = 54177.2316 DIHED = 76280.3305 1-4 NB = 25316.1682 1-4 EEL = 341293.0639 VDWAALS = 230213.2843 EELEC = -2880282.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 62854.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644710.6863 EKtot = 487581.6158 EPtot = -2132292.3021 BOND = 20336.2983 ANGLE = 54345.9871 DIHED = 76383.4824 1-4 NB = 25272.5343 1-4 EEL = 341033.3812 VDWAALS = 230925.6578 EELEC = -2880589.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 62855.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644706.2801 EKtot = 487829.1121 EPtot = -2132535.3922 BOND = 20527.2930 ANGLE = 53892.4554 DIHED = 76519.8754 1-4 NB = 25157.7908 1-4 EEL = 341297.1719 VDWAALS = 231713.1782 EELEC = -2881643.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 62856.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644708.1957 EKtot = 487834.3125 EPtot = -2132542.5082 BOND = 20410.7330 ANGLE = 54304.1794 DIHED = 76261.5137 1-4 NB = 25153.2305 1-4 EEL = 340917.7465 VDWAALS = 231152.9149 EELEC = -2880742.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 62857.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644712.4524 EKtot = 487559.1306 EPtot = -2132271.5829 BOND = 20516.5542 ANGLE = 54121.8095 DIHED = 76268.0887 1-4 NB = 25214.4547 1-4 EEL = 341326.4908 VDWAALS = 231952.2117 EELEC = -2881671.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 62858.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644709.9628 EKtot = 487866.9248 EPtot = -2132576.8876 BOND = 20453.6797 ANGLE = 54325.4334 DIHED = 76244.1364 1-4 NB = 25256.0022 1-4 EEL = 341444.1227 VDWAALS = 230491.8836 EELEC = -2880792.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 62859.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644708.0683 EKtot = 487526.4366 EPtot = -2132234.5049 BOND = 20541.2742 ANGLE = 54247.1470 DIHED = 76324.1142 1-4 NB = 25278.4857 1-4 EEL = 341299.8781 VDWAALS = 231333.1025 EELEC = -2881258.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 62860.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644713.8970 EKtot = 487601.2585 EPtot = -2132315.1555 BOND = 20387.6834 ANGLE = 54481.9099 DIHED = 76152.9171 1-4 NB = 25371.8401 1-4 EEL = 341325.3061 VDWAALS = 230247.0509 EELEC = -2880281.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 62861.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644715.0298 EKtot = 487526.4988 EPtot = -2132241.5286 BOND = 20543.6793 ANGLE = 54205.5979 DIHED = 76198.6763 1-4 NB = 25298.6457 1-4 EEL = 341451.8843 VDWAALS = 229965.0775 EELEC = -2879905.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 62862.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644708.5449 EKtot = 488227.0186 EPtot = -2132935.5635 BOND = 20406.3192 ANGLE = 54127.3132 DIHED = 76228.3229 1-4 NB = 25222.9829 1-4 EEL = 341352.7059 VDWAALS = 230851.4915 EELEC = -2881124.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 62863.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644705.5246 EKtot = 487878.1973 EPtot = -2132583.7219 BOND = 20645.5324 ANGLE = 54335.7039 DIHED = 76263.3060 1-4 NB = 25151.6675 1-4 EEL = 341287.2055 VDWAALS = 230723.6471 EELEC = -2880990.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 62864.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644708.2385 EKtot = 487685.6309 EPtot = -2132393.8694 BOND = 20695.5556 ANGLE = 54126.8478 DIHED = 76506.2941 1-4 NB = 25122.4198 1-4 EEL = 340904.7519 VDWAALS = 231155.7397 EELEC = -2880905.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 62865.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644704.2070 EKtot = 488002.8990 EPtot = -2132707.1060 BOND = 20420.7845 ANGLE = 54329.8995 DIHED = 76351.4044 1-4 NB = 25247.0151 1-4 EEL = 341403.7378 VDWAALS = 230473.2848 EELEC = -2880933.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 62866.000 TEMP(K) = 318.01 PRESS = 0.0 Etot = -1644702.2721 EKtot = 486466.1530 EPtot = -2131168.4250 BOND = 20432.3922 ANGLE = 54398.6762 DIHED = 76187.2308 1-4 NB = 25296.8714 1-4 EEL = 341292.7029 VDWAALS = 231214.7203 EELEC = -2879991.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 62867.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644707.7148 EKtot = 487733.0624 EPtot = -2132440.7772 BOND = 20379.5117 ANGLE = 54232.2370 DIHED = 76205.7162 1-4 NB = 25292.4596 1-4 EEL = 341164.1869 VDWAALS = 230976.6275 EELEC = -2880691.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 62868.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644705.0166 EKtot = 488333.8424 EPtot = -2133038.8590 BOND = 20563.0424 ANGLE = 54472.3721 DIHED = 76179.3986 1-4 NB = 25173.4169 1-4 EEL = 340728.0809 VDWAALS = 229773.4900 EELEC = -2879928.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 62869.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644705.9597 EKtot = 487594.1068 EPtot = -2132300.0665 BOND = 20307.9656 ANGLE = 54583.9514 DIHED = 76133.6693 1-4 NB = 25300.5559 1-4 EEL = 341237.5746 VDWAALS = 230946.4797 EELEC = -2880810.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 62870.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644710.3916 EKtot = 487442.8120 EPtot = -2132153.2035 BOND = 20575.1766 ANGLE = 54035.0409 DIHED = 76284.7226 1-4 NB = 25334.3421 1-4 EEL = 341521.2561 VDWAALS = 230790.4418 EELEC = -2880694.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 62871.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644705.1736 EKtot = 487742.8389 EPtot = -2132448.0125 BOND = 20412.5887 ANGLE = 54279.1425 DIHED = 76126.4785 1-4 NB = 25344.9696 1-4 EEL = 341389.7880 VDWAALS = 231096.1077 EELEC = -2881097.0875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 62872.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644704.9767 EKtot = 486884.3894 EPtot = -2131589.3661 BOND = 20552.4610 ANGLE = 54330.2038 DIHED = 76308.6591 1-4 NB = 25352.2454 1-4 EEL = 341187.3565 VDWAALS = 230580.5342 EELEC = -2879900.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 62873.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644714.1624 EKtot = 488249.9088 EPtot = -2132964.0712 BOND = 20391.2220 ANGLE = 54140.1779 DIHED = 76198.2794 1-4 NB = 25164.9532 1-4 EEL = 341191.0552 VDWAALS = 231158.6378 EELEC = -2881208.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 62874.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644708.9445 EKtot = 487829.6118 EPtot = -2132538.5564 BOND = 20348.5633 ANGLE = 54189.9329 DIHED = 76338.3336 1-4 NB = 25322.7696 1-4 EEL = 341468.0053 VDWAALS = 230919.9978 EELEC = -2881126.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 62875.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644703.9654 EKtot = 488432.2399 EPtot = -2133136.2053 BOND = 20418.0127 ANGLE = 54297.3033 DIHED = 76085.0374 1-4 NB = 25263.5654 1-4 EEL = 340952.8123 VDWAALS = 230788.8711 EELEC = -2880941.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 62876.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644707.3067 EKtot = 488004.6524 EPtot = -2132711.9591 BOND = 20331.5967 ANGLE = 54149.8079 DIHED = 76280.5218 1-4 NB = 25261.9259 1-4 EEL = 341318.2854 VDWAALS = 230396.9658 EELEC = -2880451.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 62877.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644706.9531 EKtot = 487862.1089 EPtot = -2132569.0620 BOND = 20449.5999 ANGLE = 54497.7933 DIHED = 76058.6425 1-4 NB = 25180.2917 1-4 EEL = 340928.1494 VDWAALS = 232197.1021 EELEC = -2881880.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 62878.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644704.9396 EKtot = 488303.3915 EPtot = -2133008.3311 BOND = 20313.1669 ANGLE = 54429.6615 DIHED = 76099.0592 1-4 NB = 25317.5614 1-4 EEL = 341168.0032 VDWAALS = 232849.9925 EELEC = -2883185.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 62879.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644707.6255 EKtot = 486976.9286 EPtot = -2131684.5542 BOND = 20268.6333 ANGLE = 54371.3051 DIHED = 76487.2211 1-4 NB = 25235.7097 1-4 EEL = 341317.3538 VDWAALS = 230472.2609 EELEC = -2879837.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 62880.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644712.7874 EKtot = 488016.3654 EPtot = -2132729.1529 BOND = 20617.2810 ANGLE = 54199.5540 DIHED = 76377.0939 1-4 NB = 25249.7400 1-4 EEL = 341285.6480 VDWAALS = 230972.5196 EELEC = -2881430.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 62881.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644711.1445 EKtot = 488004.4167 EPtot = -2132715.5612 BOND = 20286.8125 ANGLE = 54234.0957 DIHED = 76306.7699 1-4 NB = 25330.4000 1-4 EEL = 341414.5781 VDWAALS = 230059.9212 EELEC = -2880348.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 62882.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644707.9579 EKtot = 487784.9935 EPtot = -2132492.9514 BOND = 20327.6453 ANGLE = 54202.4671 DIHED = 76339.5381 1-4 NB = 25253.1272 1-4 EEL = 341173.3303 VDWAALS = 231601.1252 EELEC = -2881390.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 62883.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644704.1110 EKtot = 487109.1607 EPtot = -2131813.2717 BOND = 20461.4407 ANGLE = 54406.7498 DIHED = 76205.4829 1-4 NB = 25361.1006 1-4 EEL = 341246.7999 VDWAALS = 230449.2797 EELEC = -2879944.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 62884.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644707.8382 EKtot = 488091.1240 EPtot = -2132798.9622 BOND = 20633.7103 ANGLE = 54126.5165 DIHED = 76217.6231 1-4 NB = 25273.4509 1-4 EEL = 341372.8171 VDWAALS = 230652.7027 EELEC = -2881075.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 62885.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644707.0595 EKtot = 488173.2064 EPtot = -2132880.2660 BOND = 20321.9475 ANGLE = 54307.8397 DIHED = 76308.8361 1-4 NB = 25370.6267 1-4 EEL = 341204.6747 VDWAALS = 231640.1476 EELEC = -2882034.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 62886.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644708.1481 EKtot = 487706.6353 EPtot = -2132414.7834 BOND = 20474.3357 ANGLE = 54552.2575 DIHED = 76402.8208 1-4 NB = 25272.9870 1-4 EEL = 340876.5794 VDWAALS = 230427.2256 EELEC = -2880420.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 62887.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644706.7893 EKtot = 488098.5486 EPtot = -2132805.3379 BOND = 20687.8597 ANGLE = 54511.0720 DIHED = 76192.6388 1-4 NB = 25265.6213 1-4 EEL = 341347.2097 VDWAALS = 231329.8247 EELEC = -2882139.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 62888.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644710.4330 EKtot = 488287.8597 EPtot = -2132998.2927 BOND = 20590.7368 ANGLE = 54135.6359 DIHED = 76338.6851 1-4 NB = 25163.8623 1-4 EEL = 341092.1071 VDWAALS = 231400.5059 EELEC = -2881719.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 62889.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644707.7348 EKtot = 486780.1639 EPtot = -2131487.8988 BOND = 20484.4504 ANGLE = 54263.3984 DIHED = 76390.1182 1-4 NB = 25272.0853 1-4 EEL = 341108.8941 VDWAALS = 231155.2064 EELEC = -2880162.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 62890.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644709.3066 EKtot = 487591.1389 EPtot = -2132300.4455 BOND = 20737.5705 ANGLE = 54449.3873 DIHED = 76320.6754 1-4 NB = 25272.2961 1-4 EEL = 341265.7797 VDWAALS = 230763.6646 EELEC = -2881109.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 62891.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644707.0682 EKtot = 487862.7990 EPtot = -2132569.8672 BOND = 20397.2038 ANGLE = 54630.7986 DIHED = 76284.1746 1-4 NB = 25093.9904 1-4 EEL = 341275.1070 VDWAALS = 230156.3521 EELEC = -2880407.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 62892.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644713.8835 EKtot = 487993.8272 EPtot = -2132707.7108 BOND = 20453.7255 ANGLE = 54150.4597 DIHED = 76434.2420 1-4 NB = 25196.3578 1-4 EEL = 341035.6153 VDWAALS = 230722.0551 EELEC = -2880700.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 62893.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644713.2303 EKtot = 487610.0146 EPtot = -2132323.2449 BOND = 20400.0949 ANGLE = 54492.0837 DIHED = 76193.0444 1-4 NB = 25351.8501 1-4 EEL = 341316.7082 VDWAALS = 229358.3300 EELEC = -2879435.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 62894.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644712.8432 EKtot = 488452.3513 EPtot = -2133165.1945 BOND = 20272.9399 ANGLE = 54427.7838 DIHED = 76166.3729 1-4 NB = 25317.2722 1-4 EEL = 341317.5420 VDWAALS = 231652.9265 EELEC = -2882320.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 62895.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644708.7614 EKtot = 487657.2315 EPtot = -2132365.9929 BOND = 20331.0240 ANGLE = 54191.8603 DIHED = 76293.2608 1-4 NB = 25287.1093 1-4 EEL = 341226.3660 VDWAALS = 231141.7256 EELEC = -2880837.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 62896.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644709.6134 EKtot = 487669.8042 EPtot = -2132379.4176 BOND = 20402.4708 ANGLE = 54515.9270 DIHED = 76212.7978 1-4 NB = 25387.6664 1-4 EEL = 341538.5560 VDWAALS = 231510.5223 EELEC = -2881947.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 62897.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644703.1096 EKtot = 487837.9560 EPtot = -2132541.0656 BOND = 20438.0602 ANGLE = 54271.2683 DIHED = 76202.8068 1-4 NB = 25244.1121 1-4 EEL = 341441.2774 VDWAALS = 230784.0706 EELEC = -2880922.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 62898.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644700.7884 EKtot = 487567.7555 EPtot = -2132268.5439 BOND = 20602.1228 ANGLE = 54338.6725 DIHED = 76456.9930 1-4 NB = 25340.9952 1-4 EEL = 341237.9209 VDWAALS = 230937.4333 EELEC = -2881182.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 62899.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644704.8275 EKtot = 487545.0501 EPtot = -2132249.8776 BOND = 20366.3214 ANGLE = 54290.7481 DIHED = 76365.8603 1-4 NB = 25365.4627 1-4 EEL = 341020.4144 VDWAALS = 232224.1468 EELEC = -2881882.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 62900.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644705.4569 EKtot = 487909.3703 EPtot = -2132614.8271 BOND = 20545.5573 ANGLE = 54268.7986 DIHED = 76244.4926 1-4 NB = 25298.5364 1-4 EEL = 341281.9394 VDWAALS = 230662.6414 EELEC = -2880916.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 62900.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644710.7837 EKtot = 487721.8528 EPtot = -2132432.6364 BOND = 20460.2127 ANGLE = 54273.8676 DIHED = 76248.0509 1-4 NB = 25274.4102 1-4 EEL = 341243.8181 VDWAALS = 230845.0680 EELEC = -2880778.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 62900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 3.9314 EKtot = 447.3135 EPtot = 448.6040 BOND = 120.9899 ANGLE = 185.6122 DIHED = 102.0989 1-4 NB = 66.5130 1-4 EEL = 166.6797 VDWAALS = 727.5422 EELEC = 892.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.2440 Ewald error estimate: 0.1921E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10877.90 24.22 | Nonbond 31939.20 71.11 | Bond 12.06 0.03 | Angle 93.73 0.21 | Dihedral 391.95 0.87 | Shake 816.68 1.82 | RunMD 785.57 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44917.71 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4155.55 9.25 | Build List 1409.20 3.14 | --------------------------------- | Total 5564.75 12.39 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16453.26 36.63 | Exclude Masked 476.43 1.06 | Other 1463.13 3.26 | --------------------------------- | Total 18392.82 40.95 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 499.73 1.11 | Grid Charges 546.00 1.22 | Scalar Sum 1982.64 4.41 | Gradient Sum 943.23 2.10 | FFT 3785.90 8.43 | --------------------------------- | Total 7757.49 17.27 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.70 0.46 | Image Reassign 14.49 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.76 0.50 | Master Setup CPU time: 5.91 seconds | Master NonSetup CPU time: 46903.44 seconds | Master Total CPU time: 46909.35 seconds 13.03 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47046 seconds | Master Total wall time: 47053 seconds 13.07 hours