------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/25/2008 at 18:12:53 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod79.out | INPCRD: 116_1XCK_apo_temp320_prod78.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod79.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod79.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 = 90400.000 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) = 90401.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644265.4049 EKtot = 487985.0138 EPtot = -2132250.4188 BOND = 20522.9553 ANGLE = 54337.9957 DIHED = 76151.8609 1-4 NB = 25275.5854 1-4 EEL = 341193.6543 VDWAALS = 230584.5519 EELEC = -2880317.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 90402.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644258.3641 EKtot = 487774.5905 EPtot = -2132032.9546 BOND = 20669.9008 ANGLE = 54416.6007 DIHED = 76199.1354 1-4 NB = 25260.4923 1-4 EEL = 341205.6639 VDWAALS = 231030.0959 EELEC = -2880814.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 90403.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644255.9207 EKtot = 487450.0593 EPtot = -2131705.9800 BOND = 20584.3169 ANGLE = 54339.9188 DIHED = 76366.6187 1-4 NB = 25253.3907 1-4 EEL = 341457.2632 VDWAALS = 230227.4422 EELEC = -2879934.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 90404.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644263.7381 EKtot = 488633.4509 EPtot = -2132897.1890 BOND = 20387.3797 ANGLE = 54064.3934 DIHED = 76280.8997 1-4 NB = 25265.6901 1-4 EEL = 341308.9524 VDWAALS = 231177.9951 EELEC = -2881382.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 90405.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644248.9465 EKtot = 487448.4390 EPtot = -2131697.3855 BOND = 20593.9721 ANGLE = 54674.5780 DIHED = 76141.1897 1-4 NB = 25137.0823 1-4 EEL = 340860.9595 VDWAALS = 230173.3151 EELEC = -2879278.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 90406.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644253.3392 EKtot = 487617.3825 EPtot = -2131870.7217 BOND = 20615.8598 ANGLE = 54496.6973 DIHED = 76296.4025 1-4 NB = 25189.1381 1-4 EEL = 341036.5500 VDWAALS = 231107.9158 EELEC = -2880613.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 90407.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644256.4445 EKtot = 488213.3529 EPtot = -2132469.7974 BOND = 20503.5774 ANGLE = 54242.4852 DIHED = 76290.1190 1-4 NB = 25335.9063 1-4 EEL = 341287.1754 VDWAALS = 231983.4279 EELEC = -2882112.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 90408.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644259.6474 EKtot = 488344.7186 EPtot = -2132604.3660 BOND = 20478.0075 ANGLE = 54186.3220 DIHED = 76180.5168 1-4 NB = 25283.0257 1-4 EEL = 341315.9860 VDWAALS = 230972.8509 EELEC = -2881021.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 90409.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644259.8013 EKtot = 487696.4280 EPtot = -2131956.2293 BOND = 20550.1818 ANGLE = 54274.8394 DIHED = 76405.2664 1-4 NB = 25260.4159 1-4 EEL = 341303.1544 VDWAALS = 230654.5485 EELEC = -2880404.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 90410.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644253.5832 EKtot = 487493.9636 EPtot = -2131747.5468 BOND = 20442.4799 ANGLE = 54323.4156 DIHED = 76190.8660 1-4 NB = 25198.9199 1-4 EEL = 341102.8622 VDWAALS = 230105.0534 EELEC = -2879111.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 90411.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644257.2039 EKtot = 487533.9353 EPtot = -2131791.1392 BOND = 20439.2335 ANGLE = 54270.6135 DIHED = 76310.4253 1-4 NB = 25308.5097 1-4 EEL = 341185.8863 VDWAALS = 231189.3785 EELEC = -2880495.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 90412.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644260.8315 EKtot = 488730.8794 EPtot = -2132991.7109 BOND = 20484.9581 ANGLE = 54173.3464 DIHED = 76363.3938 1-4 NB = 25211.3323 1-4 EEL = 341256.4125 VDWAALS = 231432.0074 EELEC = -2881913.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 90413.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644254.8810 EKtot = 487504.2330 EPtot = -2131759.1140 BOND = 20548.3790 ANGLE = 54908.2984 DIHED = 76182.1625 1-4 NB = 25190.2299 1-4 EEL = 341158.1884 VDWAALS = 230457.2207 EELEC = -2880203.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 90414.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644255.1145 EKtot = 487635.6467 EPtot = -2131890.7612 BOND = 20473.7577 ANGLE = 54694.4996 DIHED = 76250.3551 1-4 NB = 25340.3006 1-4 EEL = 341348.5710 VDWAALS = 230181.1949 EELEC = -2880179.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 90415.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644254.1679 EKtot = 487368.3422 EPtot = -2131622.5100 BOND = 20468.1820 ANGLE = 54663.8371 DIHED = 76307.5180 1-4 NB = 25269.6503 1-4 EEL = 341102.4693 VDWAALS = 230956.3987 EELEC = -2880390.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 90416.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644257.6052 EKtot = 488582.2534 EPtot = -2132839.8586 BOND = 20421.5305 ANGLE = 54514.8292 DIHED = 76183.9908 1-4 NB = 25356.5983 1-4 EEL = 341374.9769 VDWAALS = 230537.9783 EELEC = -2881229.7626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 90417.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644250.9280 EKtot = 487439.3850 EPtot = -2131690.3130 BOND = 20448.3604 ANGLE = 54615.6637 DIHED = 76445.9420 1-4 NB = 25274.5972 1-4 EEL = 341050.2355 VDWAALS = 230725.4921 EELEC = -2880250.6039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 90418.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644259.6310 EKtot = 487849.9520 EPtot = -2132109.5829 BOND = 20468.1181 ANGLE = 54721.4307 DIHED = 76352.0150 1-4 NB = 25322.8345 1-4 EEL = 340944.8371 VDWAALS = 230957.3846 EELEC = -2880876.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 90419.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644260.3325 EKtot = 488297.8302 EPtot = -2132558.1627 BOND = 20378.3589 ANGLE = 54137.1834 DIHED = 76166.9446 1-4 NB = 25242.5910 1-4 EEL = 341209.3392 VDWAALS = 229677.3938 EELEC = -2879369.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 90420.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644259.3038 EKtot = 487822.3390 EPtot = -2132081.6428 BOND = 20420.4230 ANGLE = 54400.8732 DIHED = 76194.4385 1-4 NB = 25132.1231 1-4 EEL = 341283.3111 VDWAALS = 229967.4882 EELEC = -2879480.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 90421.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644258.4039 EKtot = 487232.6316 EPtot = -2131491.0355 BOND = 20404.3738 ANGLE = 54458.4130 DIHED = 76247.7007 1-4 NB = 25326.2881 1-4 EEL = 341273.5869 VDWAALS = 230450.9529 EELEC = -2879652.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 90422.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644253.8860 EKtot = 488690.6561 EPtot = -2132944.5420 BOND = 20539.3907 ANGLE = 54512.7219 DIHED = 76187.7746 1-4 NB = 25262.4917 1-4 EEL = 341317.1976 VDWAALS = 230582.7891 EELEC = -2881346.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 90423.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644256.9886 EKtot = 488075.3544 EPtot = -2132332.3430 BOND = 20223.8213 ANGLE = 54620.9689 DIHED = 76357.2919 1-4 NB = 25320.8721 1-4 EEL = 341168.7673 VDWAALS = 230462.3339 EELEC = -2880486.3982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 90424.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644260.2772 EKtot = 488271.5397 EPtot = -2132531.8170 BOND = 20456.7657 ANGLE = 54226.3846 DIHED = 76360.7317 1-4 NB = 25256.4850 1-4 EEL = 341442.7090 VDWAALS = 231796.4373 EELEC = -2882071.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 90425.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644260.5362 EKtot = 488313.7231 EPtot = -2132574.2593 BOND = 20514.7563 ANGLE = 54199.8545 DIHED = 76335.7615 1-4 NB = 25133.0301 1-4 EEL = 340926.2826 VDWAALS = 229166.2345 EELEC = -2878850.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 90426.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644256.1686 EKtot = 487857.5133 EPtot = -2132113.6820 BOND = 20441.4977 ANGLE = 54293.2006 DIHED = 76261.7218 1-4 NB = 25205.9438 1-4 EEL = 341054.4840 VDWAALS = 230270.3373 EELEC = -2879640.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 90427.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644257.7235 EKtot = 488139.2426 EPtot = -2132396.9660 BOND = 20459.3885 ANGLE = 54026.3646 DIHED = 76389.1725 1-4 NB = 25263.1416 1-4 EEL = 341179.8419 VDWAALS = 231145.2565 EELEC = -2880860.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 90428.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644259.6899 EKtot = 487957.3217 EPtot = -2132217.0116 BOND = 20380.9303 ANGLE = 54141.8086 DIHED = 76252.8625 1-4 NB = 25189.6820 1-4 EEL = 341321.0552 VDWAALS = 230143.2294 EELEC = -2879646.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 90429.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644260.6326 EKtot = 487678.9985 EPtot = -2131939.6311 BOND = 20396.4678 ANGLE = 54398.1252 DIHED = 76147.3639 1-4 NB = 25251.6413 1-4 EEL = 341284.5247 VDWAALS = 230278.9876 EELEC = -2879696.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 90430.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644253.8331 EKtot = 487163.5220 EPtot = -2131417.3551 BOND = 20427.3251 ANGLE = 54325.4047 DIHED = 76215.2488 1-4 NB = 25095.7362 1-4 EEL = 341240.2942 VDWAALS = 231439.6077 EELEC = -2880160.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 90431.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644255.7896 EKtot = 487857.5187 EPtot = -2132113.3082 BOND = 20424.6606 ANGLE = 54209.7883 DIHED = 76277.1346 1-4 NB = 25476.2340 1-4 EEL = 341123.9874 VDWAALS = 230633.0850 EELEC = -2880258.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 90432.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644258.1966 EKtot = 487691.5014 EPtot = -2131949.6980 BOND = 20414.7046 ANGLE = 54178.8592 DIHED = 76196.9975 1-4 NB = 25282.3114 1-4 EEL = 341330.3203 VDWAALS = 229812.9289 EELEC = -2879165.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 90433.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644256.5123 EKtot = 487665.1042 EPtot = -2131921.6165 BOND = 20274.7544 ANGLE = 54465.9667 DIHED = 76304.6107 1-4 NB = 25216.2454 1-4 EEL = 341007.2627 VDWAALS = 229144.3391 EELEC = -2878334.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 90434.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644255.7118 EKtot = 487562.7586 EPtot = -2131818.4704 BOND = 20464.8356 ANGLE = 54174.8862 DIHED = 76177.9364 1-4 NB = 25289.9701 1-4 EEL = 341452.3948 VDWAALS = 230694.6967 EELEC = -2880073.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 90435.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644257.0396 EKtot = 488329.1643 EPtot = -2132586.2039 BOND = 20455.1879 ANGLE = 54578.0147 DIHED = 76386.8267 1-4 NB = 25168.0808 1-4 EEL = 341157.9074 VDWAALS = 231110.2423 EELEC = -2881442.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 90436.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644259.6956 EKtot = 487375.2253 EPtot = -2131634.9209 BOND = 20556.8643 ANGLE = 54245.3299 DIHED = 76308.2932 1-4 NB = 25314.2871 1-4 EEL = 341221.9192 VDWAALS = 229109.8633 EELEC = -2878391.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 90437.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644262.3248 EKtot = 488265.5765 EPtot = -2132527.9013 BOND = 20430.2200 ANGLE = 54456.1085 DIHED = 76251.6753 1-4 NB = 25224.1446 1-4 EEL = 341224.0279 VDWAALS = 230545.1520 EELEC = -2880659.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 90438.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644259.2421 EKtot = 488893.9776 EPtot = -2133153.2198 BOND = 20536.4609 ANGLE = 54116.8499 DIHED = 76185.5411 1-4 NB = 25242.5359 1-4 EEL = 341176.9717 VDWAALS = 231647.0028 EELEC = -2882058.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 90439.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644257.9810 EKtot = 488332.8494 EPtot = -2132590.8304 BOND = 20478.5208 ANGLE = 54128.5818 DIHED = 76225.4199 1-4 NB = 25319.1981 1-4 EEL = 341177.3136 VDWAALS = 231013.4753 EELEC = -2880933.3399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 90440.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644248.2936 EKtot = 487433.3855 EPtot = -2131681.6791 BOND = 20479.2447 ANGLE = 54316.0672 DIHED = 76149.7275 1-4 NB = 25321.2721 1-4 EEL = 341226.1550 VDWAALS = 229971.0969 EELEC = -2879145.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 90441.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644247.2456 EKtot = 487838.8540 EPtot = -2132086.0996 BOND = 20571.8181 ANGLE = 54310.9815 DIHED = 76219.6272 1-4 NB = 25156.6681 1-4 EEL = 341086.4380 VDWAALS = 231039.0877 EELEC = -2880470.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 90442.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644251.5277 EKtot = 487625.7863 EPtot = -2131877.3140 BOND = 20391.1112 ANGLE = 54320.5862 DIHED = 76170.4247 1-4 NB = 25363.6443 1-4 EEL = 341172.7512 VDWAALS = 230055.8176 EELEC = -2879351.6492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 90443.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644254.4762 EKtot = 488442.3060 EPtot = -2132696.7822 BOND = 20278.8431 ANGLE = 54231.0001 DIHED = 76220.6545 1-4 NB = 25418.3546 1-4 EEL = 341106.1169 VDWAALS = 231995.9677 EELEC = -2881947.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 90444.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644257.1546 EKtot = 488017.7604 EPtot = -2132274.9151 BOND = 20454.1966 ANGLE = 54170.2415 DIHED = 76250.9185 1-4 NB = 25429.4778 1-4 EEL = 341397.5570 VDWAALS = 230609.2925 EELEC = -2880586.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 90445.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644257.2638 EKtot = 488165.1475 EPtot = -2132422.4113 BOND = 20542.5629 ANGLE = 54080.4728 DIHED = 76225.0072 1-4 NB = 25266.0134 1-4 EEL = 341293.6963 VDWAALS = 231260.7188 EELEC = -2881090.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 90446.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644254.1044 EKtot = 487824.4642 EPtot = -2132078.5686 BOND = 20292.6727 ANGLE = 54576.5655 DIHED = 76234.8045 1-4 NB = 25246.6126 1-4 EEL = 341290.2915 VDWAALS = 229931.4781 EELEC = -2879650.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 90447.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644258.8576 EKtot = 487862.9463 EPtot = -2132121.8039 BOND = 20448.1235 ANGLE = 54223.3900 DIHED = 76257.9749 1-4 NB = 25343.7436 1-4 EEL = 341225.9432 VDWAALS = 229091.2743 EELEC = -2878712.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 90448.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644257.6402 EKtot = 487244.2450 EPtot = -2131501.8852 BOND = 20500.4925 ANGLE = 54315.3123 DIHED = 76246.8736 1-4 NB = 25187.6488 1-4 EEL = 341166.9495 VDWAALS = 229835.5965 EELEC = -2878754.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 90449.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644259.0945 EKtot = 487792.9550 EPtot = -2132052.0495 BOND = 20484.4577 ANGLE = 54088.3967 DIHED = 76346.8754 1-4 NB = 25343.4028 1-4 EEL = 341185.0697 VDWAALS = 230943.8450 EELEC = -2880444.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 90450.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644255.9661 EKtot = 488039.2419 EPtot = -2132295.2080 BOND = 20582.3594 ANGLE = 54236.5220 DIHED = 76235.7547 1-4 NB = 25178.4782 1-4 EEL = 341270.0653 VDWAALS = 230761.4936 EELEC = -2880559.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 90451.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644251.9026 EKtot = 487442.0064 EPtot = -2131693.9090 BOND = 20398.4879 ANGLE = 54631.0124 DIHED = 76180.0587 1-4 NB = 25363.8612 1-4 EEL = 341077.2419 VDWAALS = 229502.7018 EELEC = -2878847.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 90452.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644254.5664 EKtot = 487314.0195 EPtot = -2131568.5859 BOND = 20378.0593 ANGLE = 54256.1779 DIHED = 76454.3946 1-4 NB = 25292.7489 1-4 EEL = 340954.2159 VDWAALS = 229975.5194 EELEC = -2878879.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 90453.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644255.8383 EKtot = 488236.3233 EPtot = -2132492.1615 BOND = 20274.0820 ANGLE = 54607.4439 DIHED = 76216.4400 1-4 NB = 25274.4295 1-4 EEL = 340937.6138 VDWAALS = 231216.6839 EELEC = -2881018.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 90454.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644259.5633 EKtot = 488053.6017 EPtot = -2132313.1650 BOND = 20349.0779 ANGLE = 54205.5556 DIHED = 76271.7473 1-4 NB = 25288.0605 1-4 EEL = 341212.0175 VDWAALS = 231595.9488 EELEC = -2881235.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 90455.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644252.7987 EKtot = 488308.6275 EPtot = -2132561.4262 BOND = 20511.5922 ANGLE = 54570.5267 DIHED = 76292.4650 1-4 NB = 25233.2430 1-4 EEL = 341129.3082 VDWAALS = 230141.1730 EELEC = -2880439.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 90456.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644259.2846 EKtot = 488017.4472 EPtot = -2132276.7319 BOND = 20480.6392 ANGLE = 54625.0524 DIHED = 76022.9178 1-4 NB = 25215.0888 1-4 EEL = 341198.7161 VDWAALS = 230410.3923 EELEC = -2880229.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 90457.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644258.6119 EKtot = 488038.0660 EPtot = -2132296.6778 BOND = 20583.0737 ANGLE = 54618.6686 DIHED = 76264.2358 1-4 NB = 25132.4208 1-4 EEL = 341048.6374 VDWAALS = 229860.9064 EELEC = -2879804.6206 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) = 90458.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644251.9047 EKtot = 487101.7524 EPtot = -2131353.6571 BOND = 20472.7748 ANGLE = 54564.9493 DIHED = 76373.4062 1-4 NB = 25318.6683 1-4 EEL = 341207.2517 VDWAALS = 230187.4578 EELEC = -2879478.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 90459.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644261.4974 EKtot = 487640.2970 EPtot = -2131901.7944 BOND = 20575.6841 ANGLE = 54314.4863 DIHED = 76324.8367 1-4 NB = 25210.9636 1-4 EEL = 340995.2861 VDWAALS = 230719.3623 EELEC = -2880042.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 90460.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644255.8159 EKtot = 487523.5344 EPtot = -2131779.3503 BOND = 20381.7299 ANGLE = 54378.9878 DIHED = 76192.8811 1-4 NB = 25176.6265 1-4 EEL = 341366.1891 VDWAALS = 231107.4029 EELEC = -2880383.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 90461.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644260.9055 EKtot = 488330.7625 EPtot = -2132591.6680 BOND = 20150.8886 ANGLE = 54356.0235 DIHED = 76057.4590 1-4 NB = 25285.7740 1-4 EEL = 341308.6497 VDWAALS = 231178.6910 EELEC = -2880929.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 90462.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644261.0042 EKtot = 487604.0279 EPtot = -2131865.0320 BOND = 20344.1106 ANGLE = 54400.9732 DIHED = 76312.2273 1-4 NB = 25343.3199 1-4 EEL = 340984.5177 VDWAALS = 230036.0654 EELEC = -2879286.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 90463.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644257.7615 EKtot = 487259.2948 EPtot = -2131517.0563 BOND = 20352.7281 ANGLE = 54237.8527 DIHED = 76117.1695 1-4 NB = 25279.8100 1-4 EEL = 341220.3124 VDWAALS = 230710.9512 EELEC = -2879435.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 90464.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644257.5127 EKtot = 488688.7842 EPtot = -2132946.2968 BOND = 20385.7143 ANGLE = 54376.1826 DIHED = 76335.9266 1-4 NB = 25219.1447 1-4 EEL = 341149.1883 VDWAALS = 229837.3957 EELEC = -2880249.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 90465.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644253.6702 EKtot = 487360.0964 EPtot = -2131613.7666 BOND = 20427.1154 ANGLE = 54315.0768 DIHED = 76273.3752 1-4 NB = 25339.7172 1-4 EEL = 341362.6614 VDWAALS = 230815.2842 EELEC = -2880146.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 90466.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644249.9651 EKtot = 487745.5660 EPtot = -2131995.5311 BOND = 20575.6463 ANGLE = 54291.5500 DIHED = 76317.8396 1-4 NB = 25334.2627 1-4 EEL = 341331.6362 VDWAALS = 229267.5575 EELEC = -2879114.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 90467.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644247.7841 EKtot = 487650.7746 EPtot = -2131898.5587 BOND = 20540.7450 ANGLE = 54360.9354 DIHED = 76149.4179 1-4 NB = 25304.7537 1-4 EEL = 341372.0550 VDWAALS = 230034.0363 EELEC = -2879660.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 90468.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644256.1928 EKtot = 487671.1509 EPtot = -2131927.3437 BOND = 20564.6692 ANGLE = 54092.7118 DIHED = 76349.5309 1-4 NB = 25131.8680 1-4 EEL = 340831.6936 VDWAALS = 232121.0347 EELEC = -2881018.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 90469.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644258.5509 EKtot = 487819.6303 EPtot = -2132078.1813 BOND = 20402.7808 ANGLE = 54354.9518 DIHED = 76338.2402 1-4 NB = 25229.0879 1-4 EEL = 341278.8118 VDWAALS = 230327.5349 EELEC = -2880009.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 90470.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644258.7816 EKtot = 487944.4398 EPtot = -2132203.2214 BOND = 20473.6126 ANGLE = 54335.6098 DIHED = 76292.8366 1-4 NB = 25308.5982 1-4 EEL = 341234.6927 VDWAALS = 230540.7576 EELEC = -2880389.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 90471.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644262.4931 EKtot = 488556.4423 EPtot = -2132818.9353 BOND = 20306.4557 ANGLE = 54396.5391 DIHED = 76145.6421 1-4 NB = 25249.5829 1-4 EEL = 341359.9166 VDWAALS = 231698.5730 EELEC = -2881975.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 90472.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644262.6011 EKtot = 487587.1583 EPtot = -2131849.7594 BOND = 20394.9562 ANGLE = 54389.9608 DIHED = 76282.0204 1-4 NB = 25332.8688 1-4 EEL = 341273.7035 VDWAALS = 230729.9528 EELEC = -2880253.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 90473.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644257.5054 EKtot = 487752.8511 EPtot = -2132010.3565 BOND = 20478.0219 ANGLE = 54497.3992 DIHED = 76318.1534 1-4 NB = 25243.5975 1-4 EEL = 341217.7905 VDWAALS = 231888.4595 EELEC = -2881653.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 90474.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644256.4771 EKtot = 488243.6441 EPtot = -2132500.1212 BOND = 20624.5289 ANGLE = 54209.7290 DIHED = 76199.4087 1-4 NB = 25322.8160 1-4 EEL = 341281.5201 VDWAALS = 231497.2268 EELEC = -2881635.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 90475.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644249.2739 EKtot = 487824.2179 EPtot = -2132073.4919 BOND = 20234.9467 ANGLE = 54864.5142 DIHED = 76100.0204 1-4 NB = 25333.2740 1-4 EEL = 341257.0582 VDWAALS = 230583.1983 EELEC = -2880446.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 90476.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644253.8801 EKtot = 486927.7180 EPtot = -2131181.5981 BOND = 20331.7098 ANGLE = 54798.8973 DIHED = 76408.3323 1-4 NB = 25278.2777 1-4 EEL = 341152.0885 VDWAALS = 230237.7747 EELEC = -2879388.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 90477.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644259.9161 EKtot = 488501.2492 EPtot = -2132761.1653 BOND = 20345.2964 ANGLE = 54358.7401 DIHED = 76292.4262 1-4 NB = 25174.4763 1-4 EEL = 341182.6981 VDWAALS = 230127.5907 EELEC = -2880242.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 90478.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644260.0929 EKtot = 488793.8534 EPtot = -2133053.9463 BOND = 20609.9963 ANGLE = 54477.1270 DIHED = 76044.7869 1-4 NB = 25220.4578 1-4 EEL = 341442.0025 VDWAALS = 231030.3671 EELEC = -2881878.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 90479.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644256.9859 EKtot = 487425.0331 EPtot = -2131682.0190 BOND = 20444.4169 ANGLE = 54357.5117 DIHED = 76350.7005 1-4 NB = 25186.5214 1-4 EEL = 341391.3905 VDWAALS = 229593.4039 EELEC = -2879005.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 90480.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644258.0379 EKtot = 487817.4784 EPtot = -2132075.5162 BOND = 20469.2216 ANGLE = 54402.6772 DIHED = 76135.7538 1-4 NB = 25142.1183 1-4 EEL = 341232.5232 VDWAALS = 231123.9233 EELEC = -2880581.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 90481.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644254.5355 EKtot = 487376.0020 EPtot = -2131630.5375 BOND = 20447.8101 ANGLE = 54299.4228 DIHED = 76065.1167 1-4 NB = 25317.3068 1-4 EEL = 341078.5994 VDWAALS = 232052.0385 EELEC = -2880890.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 90482.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644255.2384 EKtot = 487104.6475 EPtot = -2131359.8859 BOND = 20377.7368 ANGLE = 54434.7293 DIHED = 76272.0789 1-4 NB = 25232.4187 1-4 EEL = 341149.2469 VDWAALS = 230555.9927 EELEC = -2879382.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 90483.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644255.2178 EKtot = 487128.9408 EPtot = -2131384.1586 BOND = 20310.6508 ANGLE = 54659.8839 DIHED = 76187.7312 1-4 NB = 25234.3928 1-4 EEL = 341286.6190 VDWAALS = 229943.2164 EELEC = -2879006.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 90484.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644249.4601 EKtot = 487486.6399 EPtot = -2131736.1000 BOND = 20329.6915 ANGLE = 54434.3169 DIHED = 76347.5763 1-4 NB = 25192.8947 1-4 EEL = 341038.1816 VDWAALS = 231407.9691 EELEC = -2880486.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 90485.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644256.4101 EKtot = 488185.8219 EPtot = -2132442.2320 BOND = 20380.1073 ANGLE = 54271.3175 DIHED = 76209.0323 1-4 NB = 25217.3474 1-4 EEL = 340997.1693 VDWAALS = 230643.1469 EELEC = -2880160.3527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 90486.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644260.8723 EKtot = 487833.0819 EPtot = -2132093.9543 BOND = 20469.5563 ANGLE = 54330.6557 DIHED = 76182.5703 1-4 NB = 25285.0411 1-4 EEL = 341002.9171 VDWAALS = 231139.7280 EELEC = -2880504.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 90487.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644258.9107 EKtot = 487559.0448 EPtot = -2131817.9555 BOND = 20419.5997 ANGLE = 54459.4205 DIHED = 76131.8710 1-4 NB = 25301.8745 1-4 EEL = 341065.4896 VDWAALS = 229745.1478 EELEC = -2878941.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 90488.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644260.8236 EKtot = 487708.2886 EPtot = -2131969.1122 BOND = 20428.4193 ANGLE = 54224.8912 DIHED = 75971.6410 1-4 NB = 25355.9609 1-4 EEL = 341310.6356 VDWAALS = 230795.0386 EELEC = -2880055.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 90489.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644259.7431 EKtot = 488040.7706 EPtot = -2132300.5137 BOND = 20415.2402 ANGLE = 54254.6829 DIHED = 76241.9836 1-4 NB = 25275.8486 1-4 EEL = 341154.1438 VDWAALS = 230088.7694 EELEC = -2879731.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 90490.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644254.9323 EKtot = 487173.4821 EPtot = -2131428.4144 BOND = 20677.9901 ANGLE = 54221.4323 DIHED = 76122.9387 1-4 NB = 25261.1868 1-4 EEL = 340972.3307 VDWAALS = 232098.5004 EELEC = -2880782.7935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 90491.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644263.8442 EKtot = 487966.8333 EPtot = -2132230.6775 BOND = 20716.0459 ANGLE = 54125.6040 DIHED = 76380.9378 1-4 NB = 25163.5965 1-4 EEL = 340971.2729 VDWAALS = 230437.3353 EELEC = -2880025.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 90492.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644260.9891 EKtot = 488181.0033 EPtot = -2132441.9924 BOND = 20497.5038 ANGLE = 54310.5573 DIHED = 76115.4816 1-4 NB = 25179.7534 1-4 EEL = 341182.3131 VDWAALS = 230755.4668 EELEC = -2880483.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 90493.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644253.6614 EKtot = 487673.8822 EPtot = -2131927.5436 BOND = 20587.0131 ANGLE = 54371.3864 DIHED = 76332.8303 1-4 NB = 25283.3858 1-4 EEL = 341068.3457 VDWAALS = 230825.2411 EELEC = -2880395.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 90494.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644252.6282 EKtot = 487888.6316 EPtot = -2132141.2598 BOND = 20475.9421 ANGLE = 54356.3733 DIHED = 76279.5508 1-4 NB = 25078.6368 1-4 EEL = 341260.3907 VDWAALS = 229619.1904 EELEC = -2879211.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 90495.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644253.0858 EKtot = 487512.5081 EPtot = -2131765.5940 BOND = 20239.1989 ANGLE = 54604.2678 DIHED = 76192.2339 1-4 NB = 25349.3256 1-4 EEL = 341340.4155 VDWAALS = 230748.3575 EELEC = -2880239.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 90496.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644252.4166 EKtot = 487523.3720 EPtot = -2131775.7886 BOND = 20567.3870 ANGLE = 54446.3442 DIHED = 76104.1608 1-4 NB = 25342.5504 1-4 EEL = 341340.4129 VDWAALS = 230587.5138 EELEC = -2880164.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 90497.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644261.3789 EKtot = 487964.8379 EPtot = -2132226.2168 BOND = 20476.3096 ANGLE = 54179.5590 DIHED = 76283.8911 1-4 NB = 25206.3135 1-4 EEL = 341148.8731 VDWAALS = 230923.0597 EELEC = -2880444.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 90498.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644259.4708 EKtot = 487912.5749 EPtot = -2132172.0456 BOND = 20726.3567 ANGLE = 54282.1480 DIHED = 76030.1510 1-4 NB = 25313.6854 1-4 EEL = 341503.9905 VDWAALS = 230978.2877 EELEC = -2881006.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 90499.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644259.3220 EKtot = 487846.5977 EPtot = -2132105.9197 BOND = 20477.2239 ANGLE = 54327.3681 DIHED = 76341.0400 1-4 NB = 25321.3060 1-4 EEL = 341369.9153 VDWAALS = 230780.3278 EELEC = -2880723.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 90500.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644253.5512 EKtot = 487811.9316 EPtot = -2132065.4828 BOND = 20560.2741 ANGLE = 54554.4076 DIHED = 76221.6452 1-4 NB = 25209.8787 1-4 EEL = 341172.5159 VDWAALS = 230496.4360 EELEC = -2880280.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 90501.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644258.0197 EKtot = 488307.7381 EPtot = -2132565.7578 BOND = 20697.5725 ANGLE = 54309.0205 DIHED = 76272.3414 1-4 NB = 25180.1901 1-4 EEL = 341148.2267 VDWAALS = 231092.9816 EELEC = -2881266.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 90502.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644256.9049 EKtot = 488062.6502 EPtot = -2132319.5551 BOND = 20482.0226 ANGLE = 54359.3565 DIHED = 76409.6650 1-4 NB = 25211.7809 1-4 EEL = 341210.8945 VDWAALS = 231343.6971 EELEC = -2881336.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 90503.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644255.7855 EKtot = 488195.2153 EPtot = -2132451.0008 BOND = 20393.9699 ANGLE = 54115.2159 DIHED = 76226.1566 1-4 NB = 25222.2469 1-4 EEL = 341607.2789 VDWAALS = 230161.9143 EELEC = -2880177.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 90504.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644256.4849 EKtot = 487657.1048 EPtot = -2131913.5897 BOND = 20289.5255 ANGLE = 54348.1074 DIHED = 76389.6671 1-4 NB = 25346.9282 1-4 EEL = 341368.9356 VDWAALS = 230307.3096 EELEC = -2879964.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 90505.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644255.5626 EKtot = 488001.5572 EPtot = -2132257.1198 BOND = 20585.1910 ANGLE = 54337.1709 DIHED = 76268.0754 1-4 NB = 25166.7285 1-4 EEL = 341180.8984 VDWAALS = 231495.0864 EELEC = -2881290.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 90506.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644248.8975 EKtot = 487788.4980 EPtot = -2132037.3955 BOND = 20459.9284 ANGLE = 54389.2561 DIHED = 76250.9600 1-4 NB = 25385.0784 1-4 EEL = 341411.5737 VDWAALS = 230562.1987 EELEC = -2880496.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 90507.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644253.8940 EKtot = 487401.0448 EPtot = -2131654.9389 BOND = 20633.8298 ANGLE = 54053.2881 DIHED = 76240.0726 1-4 NB = 25313.4608 1-4 EEL = 341077.7313 VDWAALS = 230549.9106 EELEC = -2879523.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 90508.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644251.8930 EKtot = 487189.9038 EPtot = -2131441.7968 BOND = 20437.2199 ANGLE = 54565.0786 DIHED = 76205.6949 1-4 NB = 25435.9825 1-4 EEL = 341225.2206 VDWAALS = 229942.6430 EELEC = -2879253.6363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 90509.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644264.1273 EKtot = 488110.8416 EPtot = -2132374.9689 BOND = 20497.7781 ANGLE = 54113.4950 DIHED = 76246.2200 1-4 NB = 25237.1207 1-4 EEL = 341213.8221 VDWAALS = 230867.4531 EELEC = -2880550.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 90510.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644260.1689 EKtot = 487662.4307 EPtot = -2131922.5996 BOND = 20492.4776 ANGLE = 54595.7438 DIHED = 76245.7146 1-4 NB = 25219.4785 1-4 EEL = 341113.7281 VDWAALS = 229612.4692 EELEC = -2879202.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 90511.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644257.2933 EKtot = 487208.0541 EPtot = -2131465.3474 BOND = 20773.3247 ANGLE = 54110.9536 DIHED = 76267.8936 1-4 NB = 25222.3992 1-4 EEL = 341395.8315 VDWAALS = 230189.8502 EELEC = -2879425.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 90512.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644259.7182 EKtot = 488394.8684 EPtot = -2132654.5866 BOND = 20529.4511 ANGLE = 54638.4784 DIHED = 76213.2399 1-4 NB = 25252.8635 1-4 EEL = 341023.0603 VDWAALS = 230764.9948 EELEC = -2881076.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 90513.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644256.5901 EKtot = 488162.7364 EPtot = -2132419.3264 BOND = 20754.0337 ANGLE = 54341.0142 DIHED = 76133.3459 1-4 NB = 25244.2552 1-4 EEL = 341181.6525 VDWAALS = 230871.8140 EELEC = -2880945.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 90514.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644250.4898 EKtot = 487311.1077 EPtot = -2131561.5975 BOND = 20486.4370 ANGLE = 54770.2563 DIHED = 76021.3317 1-4 NB = 25305.8332 1-4 EEL = 341192.5456 VDWAALS = 231459.7889 EELEC = -2880797.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 90515.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644264.7605 EKtot = 487933.2940 EPtot = -2132198.0545 BOND = 20528.9501 ANGLE = 54007.2538 DIHED = 76122.3966 1-4 NB = 25282.4647 1-4 EEL = 341459.9787 VDWAALS = 231689.5287 EELEC = -2881288.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 90516.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644256.0330 EKtot = 487355.9339 EPtot = -2131611.9668 BOND = 20385.2304 ANGLE = 54452.5812 DIHED = 76100.4164 1-4 NB = 25182.4538 1-4 EEL = 341065.9123 VDWAALS = 231675.8770 EELEC = -2880474.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 90517.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644254.2755 EKtot = 487976.0465 EPtot = -2132230.3219 BOND = 20393.0222 ANGLE = 54241.4670 DIHED = 76077.1510 1-4 NB = 25242.6519 1-4 EEL = 341275.5152 VDWAALS = 230217.6863 EELEC = -2879677.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 90518.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644252.5764 EKtot = 487730.1644 EPtot = -2131982.7408 BOND = 20341.8837 ANGLE = 54330.6398 DIHED = 76387.1289 1-4 NB = 25204.6631 1-4 EEL = 341527.3654 VDWAALS = 230259.8212 EELEC = -2880034.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 90519.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644255.3764 EKtot = 487598.7674 EPtot = -2131854.1439 BOND = 20468.9764 ANGLE = 54283.7620 DIHED = 76232.9386 1-4 NB = 25245.7565 1-4 EEL = 341239.2644 VDWAALS = 230327.2093 EELEC = -2879652.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 90520.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644254.6069 EKtot = 487662.5304 EPtot = -2131917.1373 BOND = 20716.2989 ANGLE = 54246.5089 DIHED = 76138.2160 1-4 NB = 25141.8492 1-4 EEL = 341116.7313 VDWAALS = 230659.3890 EELEC = -2879936.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 90521.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644256.5568 EKtot = 488176.1019 EPtot = -2132432.6587 BOND = 20656.2885 ANGLE = 54286.4990 DIHED = 76189.6011 1-4 NB = 25206.7633 1-4 EEL = 341267.7843 VDWAALS = 230223.5772 EELEC = -2880263.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 90522.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644251.4830 EKtot = 487664.8039 EPtot = -2131916.2869 BOND = 20524.4447 ANGLE = 54464.6176 DIHED = 76030.4058 1-4 NB = 25153.3067 1-4 EEL = 341161.2700 VDWAALS = 230165.1637 EELEC = -2879415.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 90523.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644254.5897 EKtot = 487819.3965 EPtot = -2132073.9862 BOND = 20555.8893 ANGLE = 54253.8773 DIHED = 76082.0190 1-4 NB = 25313.2920 1-4 EEL = 341298.5307 VDWAALS = 231381.0568 EELEC = -2880958.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 90524.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644258.3621 EKtot = 487876.1367 EPtot = -2132134.4988 BOND = 20693.8374 ANGLE = 54139.7619 DIHED = 76108.0355 1-4 NB = 25211.5781 1-4 EEL = 341461.4892 VDWAALS = 230526.8398 EELEC = -2880276.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 90525.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644255.3339 EKtot = 487232.4541 EPtot = -2131487.7881 BOND = 20537.9292 ANGLE = 54046.0417 DIHED = 76233.4995 1-4 NB = 25400.4675 1-4 EEL = 341472.9725 VDWAALS = 232081.5164 EELEC = -2881260.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 90526.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644256.2621 EKtot = 488306.8212 EPtot = -2132563.0833 BOND = 20517.1522 ANGLE = 54092.1241 DIHED = 76242.4784 1-4 NB = 25189.4334 1-4 EEL = 341183.0511 VDWAALS = 230272.6545 EELEC = -2880059.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 90527.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644254.0555 EKtot = 487036.1584 EPtot = -2131290.2140 BOND = 20372.4644 ANGLE = 54420.7105 DIHED = 76202.2643 1-4 NB = 25177.3522 1-4 EEL = 341302.5421 VDWAALS = 229007.3501 EELEC = -2877772.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 90528.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644250.1452 EKtot = 487385.2956 EPtot = -2131635.4408 BOND = 20303.5516 ANGLE = 54369.2000 DIHED = 76300.4037 1-4 NB = 25262.1050 1-4 EEL = 341293.3287 VDWAALS = 230835.4592 EELEC = -2879999.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 90529.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644253.8932 EKtot = 487553.4059 EPtot = -2131807.2991 BOND = 20472.7292 ANGLE = 54165.8697 DIHED = 75958.2512 1-4 NB = 25304.8331 1-4 EEL = 341381.4399 VDWAALS = 230442.3243 EELEC = -2879532.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 90530.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644253.4858 EKtot = 487463.8318 EPtot = -2131717.3176 BOND = 20403.5754 ANGLE = 54401.5206 DIHED = 76203.8397 1-4 NB = 25202.2047 1-4 EEL = 341344.1648 VDWAALS = 229805.2499 EELEC = -2879077.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 90531.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644262.1886 EKtot = 487467.4121 EPtot = -2131729.6006 BOND = 20516.8654 ANGLE = 54031.9563 DIHED = 76099.4315 1-4 NB = 25271.7377 1-4 EEL = 341356.7028 VDWAALS = 229826.7554 EELEC = -2878833.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 90532.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644254.2129 EKtot = 487162.3694 EPtot = -2131416.5823 BOND = 20170.3985 ANGLE = 54464.1139 DIHED = 76247.6906 1-4 NB = 25341.3723 1-4 EEL = 341407.5250 VDWAALS = 229457.5625 EELEC = -2878505.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 90533.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644258.2536 EKtot = 488130.5736 EPtot = -2132388.8272 BOND = 20465.0171 ANGLE = 54224.1993 DIHED = 76218.5649 1-4 NB = 25216.7148 1-4 EEL = 341192.0782 VDWAALS = 230251.5272 EELEC = -2879956.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 90534.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644255.4328 EKtot = 487152.8331 EPtot = -2131408.2659 BOND = 20215.4897 ANGLE = 54322.3847 DIHED = 76050.3613 1-4 NB = 25271.5112 1-4 EEL = 341535.9163 VDWAALS = 229365.8271 EELEC = -2878169.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 90535.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644258.0492 EKtot = 487789.2450 EPtot = -2132047.2942 BOND = 20494.2291 ANGLE = 54373.4404 DIHED = 76230.5268 1-4 NB = 25264.4790 1-4 EEL = 341258.4574 VDWAALS = 231558.6740 EELEC = -2881227.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 90536.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644253.8454 EKtot = 487560.0104 EPtot = -2131813.8559 BOND = 20318.5141 ANGLE = 54422.3166 DIHED = 76078.6180 1-4 NB = 25215.8657 1-4 EEL = 341236.2821 VDWAALS = 231888.8847 EELEC = -2880974.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 90537.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644252.4044 EKtot = 487973.1810 EPtot = -2132225.5855 BOND = 20619.8902 ANGLE = 54487.0121 DIHED = 75988.7216 1-4 NB = 25204.4259 1-4 EEL = 341238.4107 VDWAALS = 228994.0023 EELEC = -2878758.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 90538.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644248.9400 EKtot = 487051.7846 EPtot = -2131300.7245 BOND = 20521.9688 ANGLE = 54486.8520 DIHED = 76195.8890 1-4 NB = 25191.4201 1-4 EEL = 341109.9692 VDWAALS = 229834.3244 EELEC = -2878641.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 90539.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644258.3760 EKtot = 487898.0853 EPtot = -2132156.4613 BOND = 20453.6346 ANGLE = 54205.2121 DIHED = 76220.2851 1-4 NB = 25336.8843 1-4 EEL = 341337.1720 VDWAALS = 230817.2794 EELEC = -2880526.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 90540.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644262.1975 EKtot = 488385.0506 EPtot = -2132647.2481 BOND = 20280.0118 ANGLE = 54229.3848 DIHED = 76308.7710 1-4 NB = 25366.1318 1-4 EEL = 341472.3275 VDWAALS = 231877.4237 EELEC = -2882181.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 90541.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644259.5076 EKtot = 487716.8759 EPtot = -2131976.3835 BOND = 20242.9150 ANGLE = 54232.5155 DIHED = 76353.9033 1-4 NB = 25312.5310 1-4 EEL = 341392.1606 VDWAALS = 231621.3476 EELEC = -2881131.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 90542.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644259.5510 EKtot = 487533.2774 EPtot = -2131792.8284 BOND = 20483.9334 ANGLE = 54408.8689 DIHED = 76217.2224 1-4 NB = 25261.3052 1-4 EEL = 341348.8388 VDWAALS = 229623.7439 EELEC = -2879136.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 90543.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644254.7572 EKtot = 487932.1640 EPtot = -2132186.9212 BOND = 20471.1699 ANGLE = 54228.0946 DIHED = 76364.5712 1-4 NB = 25361.6287 1-4 EEL = 341271.6272 VDWAALS = 230434.9959 EELEC = -2880319.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 90544.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644259.6681 EKtot = 488390.2035 EPtot = -2132649.8716 BOND = 20634.1264 ANGLE = 54203.7339 DIHED = 76163.8547 1-4 NB = 25284.3663 1-4 EEL = 341293.7679 VDWAALS = 230107.8952 EELEC = -2880337.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 90545.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644254.2631 EKtot = 487535.9392 EPtot = -2131790.2024 BOND = 20479.5972 ANGLE = 54297.5805 DIHED = 76007.6354 1-4 NB = 25424.4451 1-4 EEL = 341531.9143 VDWAALS = 230468.8993 EELEC = -2880000.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 90546.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644255.8946 EKtot = 487436.9579 EPtot = -2131692.8525 BOND = 20339.3929 ANGLE = 54404.9147 DIHED = 76262.0319 1-4 NB = 25277.1520 1-4 EEL = 341266.6226 VDWAALS = 229891.2740 EELEC = -2879134.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 90547.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644261.9405 EKtot = 487967.8470 EPtot = -2132229.7875 BOND = 20442.8174 ANGLE = 54151.9190 DIHED = 76196.7323 1-4 NB = 25315.6017 1-4 EEL = 341334.0411 VDWAALS = 230249.4101 EELEC = -2879920.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 90548.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644254.7756 EKtot = 488067.5178 EPtot = -2132322.2934 BOND = 20436.1597 ANGLE = 54358.9540 DIHED = 76072.8899 1-4 NB = 25369.1641 1-4 EEL = 341205.5946 VDWAALS = 230943.7762 EELEC = -2880708.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 90549.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644262.4355 EKtot = 488733.3407 EPtot = -2132995.7762 BOND = 20594.2980 ANGLE = 54226.3100 DIHED = 76085.2521 1-4 NB = 25256.8240 1-4 EEL = 341240.6255 VDWAALS = 231612.1124 EELEC = -2882011.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 90550.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644259.7197 EKtot = 487574.2287 EPtot = -2131833.9484 BOND = 20303.4604 ANGLE = 54535.2317 DIHED = 76196.6081 1-4 NB = 25352.3442 1-4 EEL = 341064.1741 VDWAALS = 229986.9082 EELEC = -2879272.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 90551.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644252.8379 EKtot = 488118.7971 EPtot = -2132371.6350 BOND = 20475.0334 ANGLE = 54074.4025 DIHED = 76156.6424 1-4 NB = 25311.3824 1-4 EEL = 341385.5215 VDWAALS = 230353.2330 EELEC = -2880127.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 90552.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644251.3850 EKtot = 487679.2681 EPtot = -2131930.6531 BOND = 20387.5204 ANGLE = 54495.9958 DIHED = 76094.6921 1-4 NB = 25208.5491 1-4 EEL = 341035.6519 VDWAALS = 230495.2031 EELEC = -2879648.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 90553.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644257.0428 EKtot = 487207.6072 EPtot = -2131464.6500 BOND = 20453.6038 ANGLE = 54174.2165 DIHED = 76146.1640 1-4 NB = 25343.0559 1-4 EEL = 341142.7568 VDWAALS = 229816.9256 EELEC = -2878541.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 90554.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644257.7071 EKtot = 487408.5810 EPtot = -2131666.2881 BOND = 20532.9482 ANGLE = 54230.9887 DIHED = 76223.7086 1-4 NB = 25218.5757 1-4 EEL = 341096.6392 VDWAALS = 231698.5838 EELEC = -2880667.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 90555.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644253.4628 EKtot = 487736.5611 EPtot = -2131990.0239 BOND = 20562.0330 ANGLE = 54480.9252 DIHED = 76141.2311 1-4 NB = 25216.8584 1-4 EEL = 341063.6133 VDWAALS = 230699.5122 EELEC = -2880154.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 90556.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644254.0848 EKtot = 488006.1213 EPtot = -2132260.2061 BOND = 20451.3573 ANGLE = 54147.4857 DIHED = 76248.4298 1-4 NB = 25201.5336 1-4 EEL = 341101.6753 VDWAALS = 230077.7060 EELEC = -2879488.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 90557.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644257.4908 EKtot = 487670.5328 EPtot = -2131928.0236 BOND = 20170.6631 ANGLE = 54387.8638 DIHED = 76147.5975 1-4 NB = 25261.4071 1-4 EEL = 341195.9635 VDWAALS = 231010.2133 EELEC = -2880101.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 90558.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644254.7902 EKtot = 486957.0131 EPtot = -2131211.8033 BOND = 20453.9887 ANGLE = 54206.4684 DIHED = 76206.7165 1-4 NB = 25246.0522 1-4 EEL = 341213.7337 VDWAALS = 230216.4775 EELEC = -2878755.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 90559.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644261.8705 EKtot = 488723.5895 EPtot = -2132985.4600 BOND = 20408.9805 ANGLE = 54131.4961 DIHED = 76201.2917 1-4 NB = 25252.1892 1-4 EEL = 341547.7929 VDWAALS = 229390.4300 EELEC = -2879917.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 90560.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644256.6658 EKtot = 487353.8125 EPtot = -2131610.4783 BOND = 20465.0213 ANGLE = 54296.0586 DIHED = 76189.6975 1-4 NB = 25146.8252 1-4 EEL = 341185.3702 VDWAALS = 229639.9144 EELEC = -2878533.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 90561.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644256.6453 EKtot = 488207.7524 EPtot = -2132464.3977 BOND = 20390.8058 ANGLE = 54086.2110 DIHED = 76277.8922 1-4 NB = 25379.7143 1-4 EEL = 341238.7902 VDWAALS = 231243.7226 EELEC = -2881081.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 90562.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644255.3314 EKtot = 487868.0646 EPtot = -2132123.3960 BOND = 20459.2813 ANGLE = 54555.1049 DIHED = 76181.1386 1-4 NB = 25283.8556 1-4 EEL = 341459.3333 VDWAALS = 230121.0797 EELEC = -2880183.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 90563.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644255.0201 EKtot = 487546.7239 EPtot = -2131801.7440 BOND = 20652.0712 ANGLE = 54410.9412 DIHED = 76152.4041 1-4 NB = 25200.2678 1-4 EEL = 341037.1511 VDWAALS = 231306.9054 EELEC = -2880561.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 90564.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644255.6823 EKtot = 486932.0153 EPtot = -2131187.6976 BOND = 20642.2170 ANGLE = 54129.7486 DIHED = 76369.3416 1-4 NB = 25207.2747 1-4 EEL = 341160.4732 VDWAALS = 230124.1875 EELEC = -2878820.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 90565.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644255.8392 EKtot = 487507.7689 EPtot = -2131763.6082 BOND = 20484.5859 ANGLE = 54169.2080 DIHED = 76294.9997 1-4 NB = 25420.4224 1-4 EEL = 341317.1031 VDWAALS = 230329.8565 EELEC = -2879779.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 90566.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644255.7462 EKtot = 487905.1593 EPtot = -2132160.9055 BOND = 20591.6321 ANGLE = 54259.1841 DIHED = 76250.2596 1-4 NB = 25143.8311 1-4 EEL = 341244.6982 VDWAALS = 231098.5375 EELEC = -2880749.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 90567.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644253.4503 EKtot = 488194.8550 EPtot = -2132448.3053 BOND = 20637.9399 ANGLE = 54144.7805 DIHED = 76231.3227 1-4 NB = 25267.7806 1-4 EEL = 341120.6751 VDWAALS = 230511.7465 EELEC = -2880362.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 90568.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644255.9878 EKtot = 488003.7837 EPtot = -2132259.7714 BOND = 20550.1348 ANGLE = 54177.3580 DIHED = 76256.5680 1-4 NB = 25264.5444 1-4 EEL = 341437.0342 VDWAALS = 230869.8560 EELEC = -2880815.2667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 90569.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644258.1545 EKtot = 487961.0403 EPtot = -2132219.1948 BOND = 20359.7730 ANGLE = 54333.8096 DIHED = 76338.1942 1-4 NB = 25189.4242 1-4 EEL = 341288.6300 VDWAALS = 229486.0401 EELEC = -2879215.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 90570.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644258.3248 EKtot = 487442.3613 EPtot = -2131700.6861 BOND = 20406.1797 ANGLE = 54856.2299 DIHED = 76261.2580 1-4 NB = 25229.3503 1-4 EEL = 341272.3785 VDWAALS = 230950.5617 EELEC = -2880676.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 90571.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644256.5197 EKtot = 488437.1291 EPtot = -2132693.6487 BOND = 20488.0208 ANGLE = 54471.0382 DIHED = 76321.9355 1-4 NB = 25198.5960 1-4 EEL = 341000.0644 VDWAALS = 231240.1703 EELEC = -2881413.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 90572.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644253.9360 EKtot = 488195.6266 EPtot = -2132449.5627 BOND = 20569.8762 ANGLE = 54474.4144 DIHED = 76274.1194 1-4 NB = 25327.5800 1-4 EEL = 341111.5991 VDWAALS = 229987.5112 EELEC = -2880194.6630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 90573.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644253.7242 EKtot = 488104.3380 EPtot = -2132358.0622 BOND = 20361.9936 ANGLE = 54705.6279 DIHED = 76209.1038 1-4 NB = 25223.0762 1-4 EEL = 340909.1961 VDWAALS = 231270.7615 EELEC = -2881037.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 90574.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644254.5110 EKtot = 487865.6407 EPtot = -2132120.1517 BOND = 20583.4990 ANGLE = 54282.5529 DIHED = 76300.6206 1-4 NB = 25245.8103 1-4 EEL = 341195.4838 VDWAALS = 230372.2924 EELEC = -2880100.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 90575.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644260.2106 EKtot = 488107.3631 EPtot = -2132367.5736 BOND = 20449.5817 ANGLE = 54512.6168 DIHED = 76150.0766 1-4 NB = 25206.1931 1-4 EEL = 341135.7823 VDWAALS = 230054.4713 EELEC = -2879876.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 90576.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644257.1707 EKtot = 487752.7212 EPtot = -2132009.8918 BOND = 20507.8389 ANGLE = 54538.4991 DIHED = 76154.0021 1-4 NB = 25237.7911 1-4 EEL = 341144.9954 VDWAALS = 230317.6231 EELEC = -2879910.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 90577.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644260.0126 EKtot = 487633.2971 EPtot = -2131893.3097 BOND = 20373.2913 ANGLE = 54667.6409 DIHED = 76361.9602 1-4 NB = 25225.1848 1-4 EEL = 341085.4656 VDWAALS = 231176.0883 EELEC = -2880782.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 90578.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644264.1908 EKtot = 488193.4649 EPtot = -2132457.6557 BOND = 20523.2033 ANGLE = 54440.0891 DIHED = 76240.5374 1-4 NB = 25136.9125 1-4 EEL = 341041.6579 VDWAALS = 230652.0820 EELEC = -2880492.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 90579.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644254.8815 EKtot = 487537.9922 EPtot = -2131792.8737 BOND = 20574.9982 ANGLE = 54454.0889 DIHED = 76275.4690 1-4 NB = 25333.4727 1-4 EEL = 341585.8350 VDWAALS = 230339.6775 EELEC = -2880356.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 90580.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644256.4133 EKtot = 487766.7109 EPtot = -2132023.1242 BOND = 20582.4510 ANGLE = 54455.3061 DIHED = 76170.7283 1-4 NB = 25164.3918 1-4 EEL = 340993.8657 VDWAALS = 230704.1383 EELEC = -2880094.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 90581.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644262.3736 EKtot = 487299.5566 EPtot = -2131561.9302 BOND = 20437.0344 ANGLE = 54297.1941 DIHED = 76129.9767 1-4 NB = 25328.4485 1-4 EEL = 341443.6540 VDWAALS = 230725.7832 EELEC = -2879924.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 90582.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644253.9944 EKtot = 487291.1585 EPtot = -2131545.1529 BOND = 20593.5894 ANGLE = 54715.3844 DIHED = 76203.5727 1-4 NB = 25357.6063 1-4 EEL = 341362.6110 VDWAALS = 230566.1586 EELEC = -2880344.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 90583.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644248.6457 EKtot = 487140.8392 EPtot = -2131389.4849 BOND = 20506.7208 ANGLE = 54390.6561 DIHED = 76208.6043 1-4 NB = 25220.3308 1-4 EEL = 340982.2342 VDWAALS = 231315.6204 EELEC = -2880013.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 90584.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644251.8115 EKtot = 487328.8168 EPtot = -2131580.6283 BOND = 20675.2859 ANGLE = 54383.1775 DIHED = 76204.4261 1-4 NB = 25176.0180 1-4 EEL = 341096.6433 VDWAALS = 231454.6288 EELEC = -2880570.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 90585.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644249.9710 EKtot = 487562.8169 EPtot = -2131812.7879 BOND = 20610.8177 ANGLE = 54282.7840 DIHED = 76047.4436 1-4 NB = 25159.2478 1-4 EEL = 341068.9377 VDWAALS = 230295.7533 EELEC = -2879277.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 90586.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644253.0516 EKtot = 488129.6857 EPtot = -2132382.7373 BOND = 20590.5919 ANGLE = 54271.5005 DIHED = 76120.8956 1-4 NB = 25305.3126 1-4 EEL = 341277.3643 VDWAALS = 230972.2919 EELEC = -2880920.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 90587.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644256.9347 EKtot = 487838.2717 EPtot = -2132095.2065 BOND = 20406.7123 ANGLE = 54228.2567 DIHED = 76391.6789 1-4 NB = 25199.4714 1-4 EEL = 341316.5839 VDWAALS = 230212.0376 EELEC = -2879849.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 90588.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644254.1452 EKtot = 487313.7985 EPtot = -2131567.9437 BOND = 20466.6934 ANGLE = 54451.8834 DIHED = 76160.6052 1-4 NB = 25283.3873 1-4 EEL = 341127.6712 VDWAALS = 229637.9615 EELEC = -2878696.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 90589.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644255.4961 EKtot = 488062.3050 EPtot = -2132317.8010 BOND = 20453.1703 ANGLE = 54218.9328 DIHED = 76139.4570 1-4 NB = 25212.7375 1-4 EEL = 341123.5298 VDWAALS = 230952.0825 EELEC = -2880417.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 90590.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644259.9969 EKtot = 487052.3851 EPtot = -2131312.3820 BOND = 20560.2470 ANGLE = 54517.9062 DIHED = 76255.2970 1-4 NB = 25262.5014 1-4 EEL = 341027.5965 VDWAALS = 231466.6432 EELEC = -2880402.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 90591.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644254.8185 EKtot = 488042.1796 EPtot = -2132296.9981 BOND = 20613.9049 ANGLE = 54580.2288 DIHED = 76159.9238 1-4 NB = 25210.5892 1-4 EEL = 341113.6408 VDWAALS = 230162.3041 EELEC = -2880137.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 90592.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644258.3268 EKtot = 488513.7706 EPtot = -2132772.0975 BOND = 20462.6543 ANGLE = 54482.2857 DIHED = 76092.9900 1-4 NB = 25213.2378 1-4 EEL = 341082.0974 VDWAALS = 229506.2990 EELEC = -2879611.6618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 90593.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644256.9948 EKtot = 488063.9805 EPtot = -2132320.9752 BOND = 20337.4200 ANGLE = 54438.8478 DIHED = 76180.1862 1-4 NB = 25286.0722 1-4 EEL = 341056.0438 VDWAALS = 230805.9668 EELEC = -2880425.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 90594.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644255.4420 EKtot = 487465.1180 EPtot = -2131720.5600 BOND = 20409.4079 ANGLE = 54293.9675 DIHED = 76061.8678 1-4 NB = 25214.5777 1-4 EEL = 341473.6266 VDWAALS = 230287.5299 EELEC = -2879461.5374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 90595.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644260.7957 EKtot = 488037.1746 EPtot = -2132297.9703 BOND = 20525.6425 ANGLE = 54434.5317 DIHED = 76125.8314 1-4 NB = 25269.7026 1-4 EEL = 341023.5867 VDWAALS = 230768.3922 EELEC = -2880445.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 90596.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644257.2241 EKtot = 488249.3091 EPtot = -2132506.5332 BOND = 20511.9650 ANGLE = 54420.7277 DIHED = 76181.6971 1-4 NB = 25132.1230 1-4 EEL = 341066.4791 VDWAALS = 230125.1509 EELEC = -2879944.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 90597.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644258.8748 EKtot = 487979.5386 EPtot = -2132238.4135 BOND = 20499.1321 ANGLE = 54078.5298 DIHED = 76236.9041 1-4 NB = 25351.6811 1-4 EEL = 341291.4926 VDWAALS = 231249.2099 EELEC = -2880945.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 90598.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644253.7183 EKtot = 488262.5679 EPtot = -2132516.2862 BOND = 20730.4351 ANGLE = 54341.8899 DIHED = 76069.7889 1-4 NB = 25131.0131 1-4 EEL = 341196.7615 VDWAALS = 230794.9961 EELEC = -2880781.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 90599.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644254.9396 EKtot = 487983.5608 EPtot = -2132238.5003 BOND = 20445.5387 ANGLE = 54420.3556 DIHED = 76263.4644 1-4 NB = 25324.5838 1-4 EEL = 341118.4425 VDWAALS = 231190.1529 EELEC = -2881001.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 90600.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644261.1959 EKtot = 488283.5737 EPtot = -2132544.7696 BOND = 20537.3672 ANGLE = 54306.0218 DIHED = 76163.1499 1-4 NB = 25189.9570 1-4 EEL = 341157.8543 VDWAALS = 229737.7749 EELEC = -2879636.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 90601.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644261.5085 EKtot = 488466.8227 EPtot = -2132728.3312 BOND = 20271.4502 ANGLE = 54452.4230 DIHED = 76063.4575 1-4 NB = 25235.6751 1-4 EEL = 341158.3166 VDWAALS = 230957.5524 EELEC = -2880867.2061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 90602.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644259.2095 EKtot = 487558.0366 EPtot = -2131817.2460 BOND = 20480.0222 ANGLE = 54407.6153 DIHED = 76240.5686 1-4 NB = 25143.7107 1-4 EEL = 341202.4790 VDWAALS = 230019.1529 EELEC = -2879310.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 90603.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644254.1805 EKtot = 487613.3166 EPtot = -2131867.4971 BOND = 20481.0362 ANGLE = 54425.5808 DIHED = 76284.3232 1-4 NB = 25192.6922 1-4 EEL = 341221.6348 VDWAALS = 230221.4332 EELEC = -2879694.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 90604.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644253.6788 EKtot = 487347.7263 EPtot = -2131601.4051 BOND = 20748.5811 ANGLE = 54316.0001 DIHED = 76191.9254 1-4 NB = 25113.1974 1-4 EEL = 340898.7927 VDWAALS = 229090.6207 EELEC = -2877960.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 90605.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644256.6114 EKtot = 488001.8184 EPtot = -2132258.4298 BOND = 20251.2489 ANGLE = 54221.3115 DIHED = 76155.7579 1-4 NB = 25134.4901 1-4 EEL = 341151.8773 VDWAALS = 229979.2668 EELEC = -2879152.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 90606.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644259.1653 EKtot = 488186.8363 EPtot = -2132446.0016 BOND = 20317.7772 ANGLE = 54109.1951 DIHED = 76118.3613 1-4 NB = 25172.9719 1-4 EEL = 340869.8899 VDWAALS = 230030.1703 EELEC = -2879064.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 90607.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644258.1897 EKtot = 487615.3211 EPtot = -2131873.5108 BOND = 20395.2986 ANGLE = 54006.8647 DIHED = 76234.6411 1-4 NB = 25177.8472 1-4 EEL = 341155.9992 VDWAALS = 229828.9811 EELEC = -2878673.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 90608.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644248.8675 EKtot = 487500.0809 EPtot = -2131748.9484 BOND = 20453.4107 ANGLE = 54225.0125 DIHED = 76167.4983 1-4 NB = 25391.1808 1-4 EEL = 341125.8078 VDWAALS = 229853.7837 EELEC = -2878965.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 90609.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644259.5854 EKtot = 487460.4391 EPtot = -2131720.0245 BOND = 20505.4334 ANGLE = 54073.6413 DIHED = 76257.0974 1-4 NB = 25192.8180 1-4 EEL = 341038.8069 VDWAALS = 229741.4137 EELEC = -2878529.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 90610.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644252.7516 EKtot = 487479.5248 EPtot = -2131732.2765 BOND = 20619.9047 ANGLE = 54184.8721 DIHED = 76281.0943 1-4 NB = 25182.9751 1-4 EEL = 341077.6759 VDWAALS = 230187.1128 EELEC = -2879265.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 90611.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644257.5129 EKtot = 487950.9639 EPtot = -2132208.4767 BOND = 20597.2361 ANGLE = 54289.0510 DIHED = 76236.2455 1-4 NB = 25107.8859 1-4 EEL = 341355.7835 VDWAALS = 231072.2625 EELEC = -2880866.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 90612.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644254.9223 EKtot = 487598.1214 EPtot = -2131853.0437 BOND = 20365.1392 ANGLE = 54260.4948 DIHED = 76406.5901 1-4 NB = 25253.8373 1-4 EEL = 341359.9278 VDWAALS = 231251.9260 EELEC = -2880750.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 90613.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644259.0485 EKtot = 487951.7926 EPtot = -2132210.8411 BOND = 20309.7613 ANGLE = 54210.2162 DIHED = 76279.9609 1-4 NB = 25273.1483 1-4 EEL = 341150.2587 VDWAALS = 230553.2436 EELEC = -2879987.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 90614.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644253.0755 EKtot = 487794.4600 EPtot = -2132047.5355 BOND = 20494.2460 ANGLE = 54307.5646 DIHED = 76272.5114 1-4 NB = 25303.9908 1-4 EEL = 341258.0991 VDWAALS = 230377.4775 EELEC = -2880061.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 90615.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644249.9012 EKtot = 487415.5210 EPtot = -2131665.4223 BOND = 20387.6034 ANGLE = 54405.7039 DIHED = 76228.6350 1-4 NB = 25307.6373 1-4 EEL = 341288.4896 VDWAALS = 229738.8050 EELEC = -2879022.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 90616.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644250.6719 EKtot = 487939.1660 EPtot = -2132189.8379 BOND = 20340.9187 ANGLE = 54376.0246 DIHED = 76268.3732 1-4 NB = 25263.2687 1-4 EEL = 340941.8387 VDWAALS = 230760.8221 EELEC = -2880141.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 90617.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644256.0498 EKtot = 488225.7173 EPtot = -2132481.7670 BOND = 20400.8268 ANGLE = 54113.0895 DIHED = 76354.3988 1-4 NB = 25289.7537 1-4 EEL = 341238.3823 VDWAALS = 229463.2382 EELEC = -2879341.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 90618.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644250.3053 EKtot = 488368.3529 EPtot = -2132618.6582 BOND = 20441.0661 ANGLE = 54279.7165 DIHED = 76207.6068 1-4 NB = 25326.4418 1-4 EEL = 341248.3282 VDWAALS = 230692.6624 EELEC = -2880814.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 90619.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644250.2555 EKtot = 488046.3193 EPtot = -2132296.5748 BOND = 20501.7588 ANGLE = 54511.2916 DIHED = 76325.9146 1-4 NB = 25142.8695 1-4 EEL = 341081.0750 VDWAALS = 231246.8494 EELEC = -2881106.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 90620.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644252.4086 EKtot = 488031.8845 EPtot = -2132284.2931 BOND = 20421.2309 ANGLE = 54255.1947 DIHED = 76174.9146 1-4 NB = 25376.3834 1-4 EEL = 341090.6681 VDWAALS = 231148.3536 EELEC = -2880751.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 90621.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644251.4945 EKtot = 487177.9821 EPtot = -2131429.4766 BOND = 20487.0511 ANGLE = 54146.9262 DIHED = 76303.0365 1-4 NB = 25227.7752 1-4 EEL = 341328.5990 VDWAALS = 230542.9519 EELEC = -2879465.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 90622.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644253.9669 EKtot = 487553.3196 EPtot = -2131807.2865 BOND = 20497.5668 ANGLE = 54743.1008 DIHED = 75906.4953 1-4 NB = 25176.7442 1-4 EEL = 341316.0322 VDWAALS = 230185.5708 EELEC = -2879632.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 90623.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644260.0904 EKtot = 487907.1719 EPtot = -2132167.2623 BOND = 20412.6619 ANGLE = 54257.0268 DIHED = 76119.9240 1-4 NB = 25274.1957 1-4 EEL = 341177.0847 VDWAALS = 229829.6929 EELEC = -2879237.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 90624.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644257.5585 EKtot = 487438.5367 EPtot = -2131696.0953 BOND = 20469.4320 ANGLE = 54236.8187 DIHED = 76273.0588 1-4 NB = 25149.8258 1-4 EEL = 340925.4747 VDWAALS = 230918.4378 EELEC = -2879669.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 90625.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644255.1742 EKtot = 487852.1983 EPtot = -2132107.3726 BOND = 20352.8434 ANGLE = 54583.5766 DIHED = 76223.6228 1-4 NB = 25412.1622 1-4 EEL = 341176.4937 VDWAALS = 230694.1765 EELEC = -2880550.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 90626.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644253.4805 EKtot = 488454.3974 EPtot = -2132707.8779 BOND = 20584.5260 ANGLE = 54422.5280 DIHED = 76454.2049 1-4 NB = 25103.7289 1-4 EEL = 341193.5079 VDWAALS = 229138.6813 EELEC = -2879605.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 90627.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644249.2851 EKtot = 487527.5591 EPtot = -2131776.8442 BOND = 20273.1645 ANGLE = 54596.3935 DIHED = 76320.9898 1-4 NB = 25229.1841 1-4 EEL = 341232.5051 VDWAALS = 231872.6867 EELEC = -2881301.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 90628.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644245.9467 EKtot = 487469.1586 EPtot = -2131715.1054 BOND = 20441.9980 ANGLE = 54465.6907 DIHED = 76183.6985 1-4 NB = 25205.2563 1-4 EEL = 340971.8552 VDWAALS = 230156.4809 EELEC = -2879140.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 90629.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644250.8178 EKtot = 488099.0850 EPtot = -2132349.9028 BOND = 20467.5789 ANGLE = 54263.7479 DIHED = 76397.0930 1-4 NB = 25131.1362 1-4 EEL = 340822.8057 VDWAALS = 231070.7549 EELEC = -2880503.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 90630.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644247.6328 EKtot = 487308.4644 EPtot = -2131556.0972 BOND = 20674.8248 ANGLE = 54260.8617 DIHED = 76219.4376 1-4 NB = 25243.3005 1-4 EEL = 341142.7255 VDWAALS = 229550.4828 EELEC = -2878647.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 90631.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644249.7309 EKtot = 487716.7007 EPtot = -2131966.4317 BOND = 20435.7778 ANGLE = 54075.1979 DIHED = 76201.2837 1-4 NB = 25276.1502 1-4 EEL = 341414.1071 VDWAALS = 230814.8337 EELEC = -2880183.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 90632.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644252.1993 EKtot = 487803.6189 EPtot = -2132055.8182 BOND = 20510.7345 ANGLE = 53944.3413 DIHED = 76409.9036 1-4 NB = 25416.7297 1-4 EEL = 341282.8261 VDWAALS = 231671.0351 EELEC = -2881291.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 90633.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644252.1177 EKtot = 487282.0176 EPtot = -2131534.1352 BOND = 20288.2545 ANGLE = 54277.5685 DIHED = 76270.3372 1-4 NB = 25265.4503 1-4 EEL = 341022.3322 VDWAALS = 231031.8594 EELEC = -2879689.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 90634.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644250.1743 EKtot = 487291.9311 EPtot = -2131542.1054 BOND = 20375.4250 ANGLE = 54174.0024 DIHED = 76115.1398 1-4 NB = 25194.1432 1-4 EEL = 341033.2026 VDWAALS = 230957.8166 EELEC = -2879391.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 90635.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644248.5657 EKtot = 487768.2545 EPtot = -2132016.8201 BOND = 20392.2305 ANGLE = 54251.2651 DIHED = 76179.2138 1-4 NB = 25259.9354 1-4 EEL = 341311.9773 VDWAALS = 230669.8619 EELEC = -2880081.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 90636.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644250.7607 EKtot = 488147.3209 EPtot = -2132398.0817 BOND = 20396.8528 ANGLE = 54488.4866 DIHED = 76038.8136 1-4 NB = 25193.4814 1-4 EEL = 341242.1195 VDWAALS = 229622.6687 EELEC = -2879380.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 90637.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644253.1626 EKtot = 487918.5984 EPtot = -2132171.7610 BOND = 20488.9849 ANGLE = 54214.9189 DIHED = 76024.0382 1-4 NB = 25362.6066 1-4 EEL = 340905.7943 VDWAALS = 230689.9353 EELEC = -2879858.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 90638.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644249.0876 EKtot = 487736.5730 EPtot = -2131985.6605 BOND = 20582.3465 ANGLE = 54386.4073 DIHED = 76185.5056 1-4 NB = 25173.7268 1-4 EEL = 341126.2281 VDWAALS = 231922.6910 EELEC = -2881362.5658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 90639.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644252.5997 EKtot = 487609.7645 EPtot = -2131862.3642 BOND = 20477.5620 ANGLE = 54150.2798 DIHED = 76225.7296 1-4 NB = 25349.0582 1-4 EEL = 341331.3477 VDWAALS = 231113.1084 EELEC = -2880509.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 90640.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644251.7842 EKtot = 487923.4009 EPtot = -2132175.1850 BOND = 20310.9031 ANGLE = 54376.7879 DIHED = 76206.9223 1-4 NB = 25273.9062 1-4 EEL = 341056.6427 VDWAALS = 231644.7191 EELEC = -2881045.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 90641.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644245.8900 EKtot = 488310.7945 EPtot = -2132556.6844 BOND = 20674.2381 ANGLE = 54132.2159 DIHED = 76289.8788 1-4 NB = 25215.3076 1-4 EEL = 340716.1008 VDWAALS = 230906.5008 EELEC = -2880490.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 90642.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644250.7164 EKtot = 488713.5301 EPtot = -2132964.2465 BOND = 20431.7110 ANGLE = 54295.8085 DIHED = 76152.8267 1-4 NB = 25076.5840 1-4 EEL = 341163.4335 VDWAALS = 231332.4964 EELEC = -2881417.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 90643.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644248.5903 EKtot = 486749.9582 EPtot = -2130998.5485 BOND = 20342.3427 ANGLE = 54790.4594 DIHED = 76271.8506 1-4 NB = 25276.8661 1-4 EEL = 341169.4095 VDWAALS = 229886.6174 EELEC = -2878736.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 90644.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644251.3186 EKtot = 487412.6679 EPtot = -2131663.9866 BOND = 20638.8395 ANGLE = 54465.5929 DIHED = 76254.6227 1-4 NB = 25109.7511 1-4 EEL = 341115.2432 VDWAALS = 231160.3893 EELEC = -2880408.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 90645.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644254.3302 EKtot = 488238.6492 EPtot = -2132492.9794 BOND = 20420.3078 ANGLE = 54166.6749 DIHED = 76289.0297 1-4 NB = 25239.0431 1-4 EEL = 340954.6077 VDWAALS = 230805.4190 EELEC = -2880368.0615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 90646.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644250.8529 EKtot = 487322.9171 EPtot = -2131573.7700 BOND = 20491.7462 ANGLE = 54333.3794 DIHED = 76298.0667 1-4 NB = 25338.8840 1-4 EEL = 341251.9475 VDWAALS = 229417.4444 EELEC = -2878705.2383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 90647.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644253.4435 EKtot = 488164.8561 EPtot = -2132418.2996 BOND = 20440.8873 ANGLE = 54305.1855 DIHED = 76146.3406 1-4 NB = 25267.6947 1-4 EEL = 340967.6923 VDWAALS = 230582.6115 EELEC = -2880128.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 90648.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644253.7149 EKtot = 488414.1481 EPtot = -2132667.8631 BOND = 20467.7815 ANGLE = 54352.5212 DIHED = 76115.2605 1-4 NB = 25327.2735 1-4 EEL = 341158.4723 VDWAALS = 230230.1000 EELEC = -2880319.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 90649.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644253.9698 EKtot = 487752.8511 EPtot = -2132006.8209 BOND = 20431.7952 ANGLE = 54458.9592 DIHED = 76212.6968 1-4 NB = 25287.9985 1-4 EEL = 341085.6089 VDWAALS = 231282.0315 EELEC = -2880765.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 90650.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644250.8932 EKtot = 487451.8436 EPtot = -2131702.7368 BOND = 20542.2412 ANGLE = 54715.0717 DIHED = 76285.2666 1-4 NB = 25254.8046 1-4 EEL = 341128.6934 VDWAALS = 229208.2922 EELEC = -2878837.1066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 90651.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644255.0285 EKtot = 487761.3735 EPtot = -2132016.4020 BOND = 20529.2293 ANGLE = 54302.4162 DIHED = 76263.3520 1-4 NB = 25280.5042 1-4 EEL = 340924.4483 VDWAALS = 229680.8516 EELEC = -2878997.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 90652.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644256.7519 EKtot = 487879.4507 EPtot = -2132136.2026 BOND = 20858.6768 ANGLE = 54456.7143 DIHED = 76227.2663 1-4 NB = 25323.0869 1-4 EEL = 341254.1841 VDWAALS = 231563.3122 EELEC = -2881819.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 90653.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644251.8423 EKtot = 487781.5054 EPtot = -2132033.3478 BOND = 20575.6728 ANGLE = 54624.8694 DIHED = 76197.4292 1-4 NB = 25285.9680 1-4 EEL = 340938.6733 VDWAALS = 231237.7694 EELEC = -2880893.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 90654.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644250.0627 EKtot = 488331.7555 EPtot = -2132581.8181 BOND = 20614.5047 ANGLE = 54570.0824 DIHED = 76075.3593 1-4 NB = 25185.8039 1-4 EEL = 341140.0028 VDWAALS = 230930.0987 EELEC = -2881097.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 90655.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644254.4557 EKtot = 487779.5789 EPtot = -2132034.0347 BOND = 20748.2855 ANGLE = 54069.1194 DIHED = 76135.1890 1-4 NB = 25304.4519 1-4 EEL = 341288.8968 VDWAALS = 232345.3576 EELEC = -2881925.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 90656.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644255.5035 EKtot = 487907.3658 EPtot = -2132162.8693 BOND = 20405.5903 ANGLE = 54724.3715 DIHED = 76155.3482 1-4 NB = 25188.0450 1-4 EEL = 340968.1309 VDWAALS = 229679.6893 EELEC = -2879284.0447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 90657.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644256.9244 EKtot = 488232.3535 EPtot = -2132489.2779 BOND = 20569.5994 ANGLE = 54317.7225 DIHED = 76234.6070 1-4 NB = 25278.0010 1-4 EEL = 341285.0242 VDWAALS = 229294.9089 EELEC = -2879469.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 90658.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644254.0372 EKtot = 487535.1019 EPtot = -2131789.1391 BOND = 20448.0764 ANGLE = 54512.2342 DIHED = 76127.9216 1-4 NB = 25319.9852 1-4 EEL = 341149.3134 VDWAALS = 231395.6703 EELEC = -2880742.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 90659.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644260.1360 EKtot = 487865.4888 EPtot = -2132125.6247 BOND = 20743.9906 ANGLE = 54019.7574 DIHED = 76266.0230 1-4 NB = 25350.0032 1-4 EEL = 341094.3787 VDWAALS = 230583.0459 EELEC = -2880182.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 90660.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644255.6547 EKtot = 487809.0729 EPtot = -2132064.7276 BOND = 20611.4901 ANGLE = 54296.0224 DIHED = 76298.7754 1-4 NB = 25305.7385 1-4 EEL = 340979.4508 VDWAALS = 229750.9401 EELEC = -2879307.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 90661.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644259.7213 EKtot = 487597.2560 EPtot = -2131856.9773 BOND = 20480.0693 ANGLE = 54164.2423 DIHED = 76171.5398 1-4 NB = 25327.1087 1-4 EEL = 341331.4223 VDWAALS = 230248.1364 EELEC = -2879579.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 90662.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644249.6412 EKtot = 487101.0011 EPtot = -2131350.6423 BOND = 20583.5237 ANGLE = 54378.7834 DIHED = 76125.6561 1-4 NB = 25222.9860 1-4 EEL = 341240.1835 VDWAALS = 229824.3824 EELEC = -2878726.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 90663.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644253.0448 EKtot = 487689.3223 EPtot = -2131942.3672 BOND = 20479.4848 ANGLE = 54618.3056 DIHED = 76240.3458 1-4 NB = 25303.7161 1-4 EEL = 341048.8557 VDWAALS = 231335.3175 EELEC = -2880968.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 90664.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644256.2030 EKtot = 488048.7497 EPtot = -2132304.9527 BOND = 20327.1377 ANGLE = 54588.2969 DIHED = 76169.8425 1-4 NB = 25233.5930 1-4 EEL = 341223.4283 VDWAALS = 231025.5323 EELEC = -2880872.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 90665.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644245.6753 EKtot = 487614.3016 EPtot = -2131859.9769 BOND = 20608.1365 ANGLE = 54714.2882 DIHED = 76094.2123 1-4 NB = 25215.7336 1-4 EEL = 340926.0441 VDWAALS = 229755.8233 EELEC = -2879174.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 90666.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644250.8906 EKtot = 487930.5957 EPtot = -2132181.4863 BOND = 20649.7452 ANGLE = 54672.3794 DIHED = 76203.1150 1-4 NB = 25200.4926 1-4 EEL = 341052.2097 VDWAALS = 230818.8958 EELEC = -2880778.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 90667.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644253.1707 EKtot = 488141.7487 EPtot = -2132394.9194 BOND = 20339.7491 ANGLE = 54528.9991 DIHED = 76391.2433 1-4 NB = 25298.6191 1-4 EEL = 341139.6934 VDWAALS = 231266.3819 EELEC = -2881359.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 90668.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644250.9662 EKtot = 487255.2693 EPtot = -2131506.2355 BOND = 20502.2000 ANGLE = 54754.9974 DIHED = 76362.2697 1-4 NB = 25399.7080 1-4 EEL = 341174.4248 VDWAALS = 230429.4284 EELEC = -2880129.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 90669.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644248.8676 EKtot = 488195.1117 EPtot = -2132443.9794 BOND = 20594.8121 ANGLE = 54432.0898 DIHED = 76422.9039 1-4 NB = 25243.8538 1-4 EEL = 341290.4234 VDWAALS = 230576.7003 EELEC = -2881004.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 90670.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644249.1871 EKtot = 488177.5730 EPtot = -2132426.7601 BOND = 20638.5331 ANGLE = 54616.1459 DIHED = 76154.9349 1-4 NB = 25152.8275 1-4 EEL = 340876.5958 VDWAALS = 231613.8325 EELEC = -2881479.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 90671.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644257.4068 EKtot = 487664.4663 EPtot = -2131921.8732 BOND = 20364.7547 ANGLE = 54549.0008 DIHED = 76198.9807 1-4 NB = 25454.7167 1-4 EEL = 341116.8315 VDWAALS = 230018.5174 EELEC = -2879624.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 90672.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644254.0567 EKtot = 488242.1884 EPtot = -2132496.2451 BOND = 20460.1441 ANGLE = 54467.7539 DIHED = 76133.0111 1-4 NB = 25272.1871 1-4 EEL = 340781.5352 VDWAALS = 230019.7031 EELEC = -2879630.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 90673.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644251.3542 EKtot = 488082.4507 EPtot = -2132333.8049 BOND = 20616.5500 ANGLE = 54250.0114 DIHED = 76100.1280 1-4 NB = 25307.8017 1-4 EEL = 341215.0314 VDWAALS = 231127.9642 EELEC = -2880951.2916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 90674.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644251.6080 EKtot = 487441.0713 EPtot = -2131692.6793 BOND = 20517.2788 ANGLE = 54465.2533 DIHED = 76142.2359 1-4 NB = 25228.0009 1-4 EEL = 340903.4696 VDWAALS = 231373.9990 EELEC = -2880322.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 90675.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644252.7930 EKtot = 487350.7749 EPtot = -2131603.5678 BOND = 20549.1636 ANGLE = 54587.3633 DIHED = 76228.9115 1-4 NB = 25216.5975 1-4 EEL = 341118.5469 VDWAALS = 229119.3434 EELEC = -2878423.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 90676.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644252.2090 EKtot = 487360.8512 EPtot = -2131613.0603 BOND = 20570.7903 ANGLE = 54269.6201 DIHED = 76229.1412 1-4 NB = 25251.6661 1-4 EEL = 341115.2886 VDWAALS = 230524.1076 EELEC = -2879573.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 90677.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644252.6951 EKtot = 488124.0115 EPtot = -2132376.7065 BOND = 20442.7343 ANGLE = 54556.8218 DIHED = 76080.7910 1-4 NB = 25206.1504 1-4 EEL = 341327.0214 VDWAALS = 229623.1416 EELEC = -2879613.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 90678.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644243.9233 EKtot = 487642.7927 EPtot = -2131886.7161 BOND = 20501.4514 ANGLE = 54857.4792 DIHED = 76149.5217 1-4 NB = 25264.5579 1-4 EEL = 340875.4633 VDWAALS = 230935.6652 EELEC = -2880470.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 90679.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644252.7455 EKtot = 487859.4189 EPtot = -2132112.1644 BOND = 20606.1816 ANGLE = 54447.6071 DIHED = 76012.6148 1-4 NB = 25258.3181 1-4 EEL = 341201.9171 VDWAALS = 230944.6933 EELEC = -2880583.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 90680.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644249.5684 EKtot = 487261.4132 EPtot = -2131510.9816 BOND = 20567.6122 ANGLE = 54235.6119 DIHED = 76109.2138 1-4 NB = 25223.1155 1-4 EEL = 341045.8386 VDWAALS = 230489.6722 EELEC = -2879182.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 90681.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644254.0517 EKtot = 488044.4628 EPtot = -2132298.5145 BOND = 20259.0305 ANGLE = 54371.3080 DIHED = 76153.0322 1-4 NB = 25370.6392 1-4 EEL = 341284.2343 VDWAALS = 231069.9129 EELEC = -2880806.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 90682.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644246.4544 EKtot = 488869.8332 EPtot = -2133116.2876 BOND = 20476.9283 ANGLE = 54310.7424 DIHED = 76086.7803 1-4 NB = 25286.4935 1-4 EEL = 341233.4075 VDWAALS = 231682.0674 EELEC = -2882192.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 90683.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644253.8562 EKtot = 487881.3862 EPtot = -2132135.2424 BOND = 20554.4288 ANGLE = 54264.7307 DIHED = 76301.8907 1-4 NB = 25357.7182 1-4 EEL = 341281.9590 VDWAALS = 231195.5508 EELEC = -2881091.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 90684.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644248.1594 EKtot = 487020.4812 EPtot = -2131268.6406 BOND = 20555.0633 ANGLE = 54439.8400 DIHED = 76201.1794 1-4 NB = 25325.3659 1-4 EEL = 341234.1758 VDWAALS = 230452.3857 EELEC = -2879476.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 90685.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644255.9271 EKtot = 487894.4044 EPtot = -2132150.3315 BOND = 20383.9115 ANGLE = 54447.5558 DIHED = 76160.6743 1-4 NB = 25304.2807 1-4 EEL = 341243.1818 VDWAALS = 229582.7064 EELEC = -2879272.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 90686.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644251.7334 EKtot = 487583.5439 EPtot = -2131835.2773 BOND = 20434.6025 ANGLE = 54271.4517 DIHED = 76258.2284 1-4 NB = 25272.4645 1-4 EEL = 341357.5216 VDWAALS = 231636.8443 EELEC = -2881066.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 90687.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644243.3629 EKtot = 487472.9960 EPtot = -2131716.3589 BOND = 20284.0925 ANGLE = 54781.5189 DIHED = 76187.8901 1-4 NB = 25212.5503 1-4 EEL = 341107.0129 VDWAALS = 229639.5949 EELEC = -2878929.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 90688.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644252.1396 EKtot = 487707.5545 EPtot = -2131959.6941 BOND = 20351.6602 ANGLE = 54133.5551 DIHED = 76169.3366 1-4 NB = 25206.1366 1-4 EEL = 341241.9446 VDWAALS = 230905.9157 EELEC = -2879968.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 90689.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644246.0688 EKtot = 487945.1055 EPtot = -2132191.1743 BOND = 20519.6788 ANGLE = 54370.7088 DIHED = 76201.2599 1-4 NB = 25238.9036 1-4 EEL = 341307.4279 VDWAALS = 230540.9981 EELEC = -2880370.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 90690.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644252.4311 EKtot = 488239.2666 EPtot = -2132491.6977 BOND = 20483.1009 ANGLE = 54312.5452 DIHED = 76436.5221 1-4 NB = 25194.6050 1-4 EEL = 341088.5809 VDWAALS = 230130.2910 EELEC = -2880137.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 90691.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644251.8749 EKtot = 487936.2606 EPtot = -2132188.1355 BOND = 20341.7544 ANGLE = 54212.0183 DIHED = 76339.2191 1-4 NB = 25231.9985 1-4 EEL = 341347.1752 VDWAALS = 231805.6261 EELEC = -2881465.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 90692.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644247.8004 EKtot = 487749.3105 EPtot = -2131997.1109 BOND = 20653.6787 ANGLE = 54263.9991 DIHED = 76161.1865 1-4 NB = 25247.4517 1-4 EEL = 341155.9870 VDWAALS = 232045.5998 EELEC = -2881525.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 90693.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644250.2835 EKtot = 487912.4465 EPtot = -2132162.7300 BOND = 20549.9528 ANGLE = 54591.3433 DIHED = 76255.1716 1-4 NB = 25215.5781 1-4 EEL = 341049.8013 VDWAALS = 230728.9067 EELEC = -2880553.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 90694.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644248.7158 EKtot = 487720.8567 EPtot = -2131969.5725 BOND = 20438.8367 ANGLE = 54604.0327 DIHED = 76134.0423 1-4 NB = 25268.5100 1-4 EEL = 341070.7900 VDWAALS = 231123.7675 EELEC = -2880609.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 90695.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644251.5254 EKtot = 488336.4366 EPtot = -2132587.9620 BOND = 20538.4446 ANGLE = 54315.8381 DIHED = 76150.9287 1-4 NB = 25262.8850 1-4 EEL = 341333.8721 VDWAALS = 229776.7017 EELEC = -2879966.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 90696.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644245.4877 EKtot = 487889.1666 EPtot = -2132134.6543 BOND = 20679.8284 ANGLE = 54573.9731 DIHED = 76130.1992 1-4 NB = 25288.1874 1-4 EEL = 340782.5520 VDWAALS = 231458.5641 EELEC = -2881047.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 90697.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644251.9256 EKtot = 487717.0610 EPtot = -2131968.9866 BOND = 20691.3165 ANGLE = 54280.1813 DIHED = 76226.9745 1-4 NB = 25193.3473 1-4 EEL = 341029.4896 VDWAALS = 231132.7008 EELEC = -2880522.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 90698.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644256.0750 EKtot = 488125.5830 EPtot = -2132381.6580 BOND = 20226.3247 ANGLE = 54341.8749 DIHED = 76210.3282 1-4 NB = 25207.5860 1-4 EEL = 341241.3071 VDWAALS = 230548.2218 EELEC = -2880157.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 90699.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644253.3097 EKtot = 488553.5701 EPtot = -2132806.8798 BOND = 20590.5015 ANGLE = 54007.4005 DIHED = 76178.6723 1-4 NB = 25174.3550 1-4 EEL = 340817.1223 VDWAALS = 229661.3799 EELEC = -2879236.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 90700.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644246.9379 EKtot = 487348.9766 EPtot = -2131595.9145 BOND = 20479.6250 ANGLE = 54345.1657 DIHED = 76263.1783 1-4 NB = 25303.1257 1-4 EEL = 341270.6550 VDWAALS = 229943.8237 EELEC = -2879201.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 90701.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644249.6122 EKtot = 487947.2295 EPtot = -2132196.8417 BOND = 20357.8440 ANGLE = 54377.8833 DIHED = 76168.6587 1-4 NB = 25235.7219 1-4 EEL = 341251.1089 VDWAALS = 230609.7199 EELEC = -2880197.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 90702.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644251.8778 EKtot = 487424.9194 EPtot = -2131676.7971 BOND = 20254.1148 ANGLE = 54356.0363 DIHED = 76179.1628 1-4 NB = 25304.0839 1-4 EEL = 341415.4186 VDWAALS = 230700.1870 EELEC = -2879885.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 90703.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644249.4750 EKtot = 487632.0950 EPtot = -2131881.5700 BOND = 20482.5631 ANGLE = 54267.7973 DIHED = 76217.5867 1-4 NB = 25307.0439 1-4 EEL = 341353.9798 VDWAALS = 230923.1042 EELEC = -2880433.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 90704.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644245.5245 EKtot = 487240.4179 EPtot = -2131485.9424 BOND = 20442.2339 ANGLE = 54181.7643 DIHED = 76157.2090 1-4 NB = 25301.4572 1-4 EEL = 341085.3436 VDWAALS = 231309.9059 EELEC = -2879963.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 90705.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644250.7124 EKtot = 488321.1593 EPtot = -2132571.8716 BOND = 20335.5021 ANGLE = 54412.0867 DIHED = 76067.3660 1-4 NB = 25228.6049 1-4 EEL = 341091.3155 VDWAALS = 229435.5816 EELEC = -2879142.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 90706.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644251.1909 EKtot = 487411.8708 EPtot = -2131663.0618 BOND = 20350.6906 ANGLE = 54251.8683 DIHED = 76276.5041 1-4 NB = 25299.1899 1-4 EEL = 340928.6855 VDWAALS = 230187.1266 EELEC = -2878957.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 90707.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644252.8362 EKtot = 487525.7752 EPtot = -2131778.6114 BOND = 20480.6649 ANGLE = 53862.4794 DIHED = 76171.4806 1-4 NB = 25258.6563 1-4 EEL = 341106.4414 VDWAALS = 230165.5321 EELEC = -2878823.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 90708.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644249.6433 EKtot = 486993.3178 EPtot = -2131242.9611 BOND = 20405.8634 ANGLE = 54096.0133 DIHED = 76046.7505 1-4 NB = 25248.7505 1-4 EEL = 341205.1094 VDWAALS = 230188.7407 EELEC = -2878434.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 90709.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644248.4183 EKtot = 487440.9105 EPtot = -2131689.3288 BOND = 20657.4147 ANGLE = 54112.2979 DIHED = 76206.3409 1-4 NB = 25176.0902 1-4 EEL = 341067.0397 VDWAALS = 231887.2282 EELEC = -2880795.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 90710.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644253.3577 EKtot = 488200.9713 EPtot = -2132454.3290 BOND = 20489.9250 ANGLE = 54145.4765 DIHED = 76158.7992 1-4 NB = 25297.5268 1-4 EEL = 341081.6402 VDWAALS = 229767.9751 EELEC = -2879395.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 90711.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644250.0333 EKtot = 487033.7681 EPtot = -2131283.8014 BOND = 20583.6149 ANGLE = 54260.1325 DIHED = 76284.6618 1-4 NB = 25253.7563 1-4 EEL = 341119.7436 VDWAALS = 231062.9167 EELEC = -2879848.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 90712.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644250.4193 EKtot = 487550.2323 EPtot = -2131800.6516 BOND = 20463.2915 ANGLE = 54466.2418 DIHED = 76129.1967 1-4 NB = 25259.7379 1-4 EEL = 341266.1676 VDWAALS = 230069.3818 EELEC = -2879454.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 90713.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644256.8638 EKtot = 488101.3881 EPtot = -2132358.2519 BOND = 20568.5829 ANGLE = 53790.9635 DIHED = 76245.1923 1-4 NB = 25326.5372 1-4 EEL = 341034.4542 VDWAALS = 231657.7394 EELEC = -2880981.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 90714.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644254.5860 EKtot = 488301.0704 EPtot = -2132555.6564 BOND = 20521.4361 ANGLE = 54302.5139 DIHED = 76261.5167 1-4 NB = 25219.1670 1-4 EEL = 340993.4582 VDWAALS = 229023.4352 EELEC = -2878877.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 90715.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644253.0273 EKtot = 488117.2140 EPtot = -2132370.2413 BOND = 20416.2533 ANGLE = 54432.6003 DIHED = 76194.9268 1-4 NB = 25161.1077 1-4 EEL = 340947.7751 VDWAALS = 230538.4491 EELEC = -2880061.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 90716.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644256.2381 EKtot = 488034.1341 EPtot = -2132290.3721 BOND = 20459.2976 ANGLE = 54458.0654 DIHED = 76114.0281 1-4 NB = 25364.4069 1-4 EEL = 341186.0016 VDWAALS = 230190.8527 EELEC = -2880063.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 90717.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644263.9151 EKtot = 488425.7626 EPtot = -2132689.6777 BOND = 20461.8549 ANGLE = 54116.0582 DIHED = 76228.2258 1-4 NB = 25354.1583 1-4 EEL = 340999.5041 VDWAALS = 230911.9638 EELEC = -2880761.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 90718.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644255.6215 EKtot = 488528.8963 EPtot = -2132784.5179 BOND = 20766.1986 ANGLE = 54188.9261 DIHED = 76279.2383 1-4 NB = 25274.4214 1-4 EEL = 340943.9496 VDWAALS = 231098.0788 EELEC = -2881335.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 90719.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644248.5454 EKtot = 487216.4794 EPtot = -2131465.0248 BOND = 20523.7414 ANGLE = 54702.1481 DIHED = 76283.5279 1-4 NB = 25132.4410 1-4 EEL = 340996.5471 VDWAALS = 230900.8533 EELEC = -2880004.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 90720.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644247.9651 EKtot = 488163.9751 EPtot = -2132411.9402 BOND = 20581.1058 ANGLE = 54456.8630 DIHED = 76112.1456 1-4 NB = 25245.5111 1-4 EEL = 340903.2233 VDWAALS = 230661.9725 EELEC = -2880372.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 90721.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644251.8940 EKtot = 487880.6499 EPtot = -2132132.5439 BOND = 20496.6073 ANGLE = 54338.1630 DIHED = 76109.8474 1-4 NB = 25277.4378 1-4 EEL = 340963.6961 VDWAALS = 230816.5539 EELEC = -2880134.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 90722.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644248.0631 EKtot = 487584.9679 EPtot = -2131833.0309 BOND = 20626.9521 ANGLE = 54329.4745 DIHED = 76171.5007 1-4 NB = 25282.1269 1-4 EEL = 341140.6405 VDWAALS = 231080.6652 EELEC = -2880464.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 90723.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644254.9043 EKtot = 487877.5945 EPtot = -2132132.4988 BOND = 20561.1375 ANGLE = 54321.7652 DIHED = 76190.8567 1-4 NB = 25189.5297 1-4 EEL = 340876.6316 VDWAALS = 230350.9131 EELEC = -2879623.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 90724.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644253.4013 EKtot = 488645.6635 EPtot = -2132899.0647 BOND = 20486.6061 ANGLE = 54263.3020 DIHED = 76107.4570 1-4 NB = 25204.4300 1-4 EEL = 341061.6650 VDWAALS = 229949.5877 EELEC = -2879972.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 90725.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644259.8491 EKtot = 487681.0165 EPtot = -2131940.8656 BOND = 20198.5029 ANGLE = 54262.3364 DIHED = 76100.2673 1-4 NB = 25284.4832 1-4 EEL = 341279.6515 VDWAALS = 229843.7705 EELEC = -2878909.8774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 90726.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644254.3864 EKtot = 487429.9603 EPtot = -2131684.3466 BOND = 20415.3680 ANGLE = 54392.1582 DIHED = 76090.7596 1-4 NB = 25316.9352 1-4 EEL = 341408.3696 VDWAALS = 230272.7141 EELEC = -2879580.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 90727.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644250.3722 EKtot = 487838.3156 EPtot = -2132088.6878 BOND = 20317.9838 ANGLE = 54573.3594 DIHED = 76223.1025 1-4 NB = 25368.6012 1-4 EEL = 341131.3416 VDWAALS = 231199.8989 EELEC = -2880902.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 90728.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644250.3117 EKtot = 487733.1051 EPtot = -2131983.4168 BOND = 20431.4068 ANGLE = 54349.9985 DIHED = 76192.0483 1-4 NB = 25144.7307 1-4 EEL = 340864.8267 VDWAALS = 230534.5661 EELEC = -2879500.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 90729.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644246.0665 EKtot = 487155.7653 EPtot = -2131401.8319 BOND = 20408.4827 ANGLE = 54626.7558 DIHED = 76293.6180 1-4 NB = 25233.9746 1-4 EEL = 341147.6533 VDWAALS = 231248.2749 EELEC = -2880360.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 90730.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644245.0157 EKtot = 488291.0879 EPtot = -2132536.1037 BOND = 20466.7734 ANGLE = 54516.6500 DIHED = 76126.7542 1-4 NB = 25241.7619 1-4 EEL = 341060.6670 VDWAALS = 230656.3472 EELEC = -2880605.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 90731.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644245.7041 EKtot = 486905.5234 EPtot = -2131151.2274 BOND = 20484.3209 ANGLE = 54553.2609 DIHED = 76305.4714 1-4 NB = 25340.9667 1-4 EEL = 341096.3382 VDWAALS = 231721.8308 EELEC = -2880653.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 90732.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644247.7718 EKtot = 487517.0374 EPtot = -2131764.8092 BOND = 20391.4988 ANGLE = 54361.8528 DIHED = 76020.7549 1-4 NB = 25261.9337 1-4 EEL = 341408.1033 VDWAALS = 230693.7243 EELEC = -2879902.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 90733.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644244.2174 EKtot = 487428.5460 EPtot = -2131672.7634 BOND = 20670.1321 ANGLE = 54350.1393 DIHED = 76255.1724 1-4 NB = 25356.9371 1-4 EEL = 341087.1315 VDWAALS = 231202.5517 EELEC = -2880594.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 90734.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644248.6273 EKtot = 488125.7426 EPtot = -2132374.3700 BOND = 20633.7286 ANGLE = 54349.6157 DIHED = 76084.4814 1-4 NB = 25252.4184 1-4 EEL = 341123.2593 VDWAALS = 231184.4839 EELEC = -2881002.3573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 90735.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644252.7601 EKtot = 488169.1310 EPtot = -2132421.8910 BOND = 20507.6888 ANGLE = 54464.2760 DIHED = 76213.6234 1-4 NB = 25265.3392 1-4 EEL = 341234.8299 VDWAALS = 230168.0740 EELEC = -2880275.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 90736.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644248.4056 EKtot = 486997.5699 EPtot = -2131245.9755 BOND = 20420.2661 ANGLE = 54568.0284 DIHED = 76303.7397 1-4 NB = 25376.4143 1-4 EEL = 341404.5218 VDWAALS = 230813.3956 EELEC = -2880132.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 90737.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644257.5271 EKtot = 488020.7043 EPtot = -2132278.2314 BOND = 20330.4258 ANGLE = 54354.6970 DIHED = 76194.5895 1-4 NB = 25390.4444 1-4 EEL = 341281.2558 VDWAALS = 229786.0113 EELEC = -2879615.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 90738.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644248.8889 EKtot = 487689.9967 EPtot = -2131938.8856 BOND = 20430.6214 ANGLE = 54558.6473 DIHED = 76243.6245 1-4 NB = 25239.8361 1-4 EEL = 341123.7665 VDWAALS = 230453.2636 EELEC = -2879988.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 90739.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644254.8814 EKtot = 488282.9400 EPtot = -2132537.8214 BOND = 20308.2715 ANGLE = 54543.7837 DIHED = 76086.3070 1-4 NB = 25347.2059 1-4 EEL = 341512.1289 VDWAALS = 230465.3741 EELEC = -2880800.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 90740.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644250.4732 EKtot = 487556.2007 EPtot = -2131806.6739 BOND = 20716.9790 ANGLE = 54472.4315 DIHED = 76155.0671 1-4 NB = 25277.5442 1-4 EEL = 340975.4443 VDWAALS = 230571.7868 EELEC = -2879975.9266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 90741.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644245.0309 EKtot = 487492.1742 EPtot = -2131737.2051 BOND = 20619.4388 ANGLE = 54443.4502 DIHED = 76054.1105 1-4 NB = 25374.1307 1-4 EEL = 341007.2340 VDWAALS = 230702.8240 EELEC = -2879938.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 90742.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644250.6715 EKtot = 488005.0196 EPtot = -2132255.6912 BOND = 20310.0910 ANGLE = 54207.8180 DIHED = 76040.6579 1-4 NB = 25324.4109 1-4 EEL = 341398.8225 VDWAALS = 229750.0488 EELEC = -2879287.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 90743.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644244.7000 EKtot = 487673.2420 EPtot = -2131917.9421 BOND = 20618.7391 ANGLE = 54556.3468 DIHED = 75953.5931 1-4 NB = 25240.9764 1-4 EEL = 341204.2959 VDWAALS = 231664.7764 EELEC = -2881156.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 90744.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644250.8795 EKtot = 487525.8357 EPtot = -2131776.7152 BOND = 20426.9896 ANGLE = 54542.1893 DIHED = 76097.1245 1-4 NB = 25257.9750 1-4 EEL = 341048.9956 VDWAALS = 229502.2263 EELEC = -2878652.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 90745.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644248.9072 EKtot = 487568.4291 EPtot = -2131817.3363 BOND = 20571.1527 ANGLE = 54583.1198 DIHED = 76193.1427 1-4 NB = 25179.8666 1-4 EEL = 341027.6015 VDWAALS = 230354.9295 EELEC = -2879727.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 90746.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644249.7831 EKtot = 487922.0124 EPtot = -2132171.7955 BOND = 20527.6688 ANGLE = 54519.4699 DIHED = 76265.7674 1-4 NB = 25269.4738 1-4 EEL = 340935.6681 VDWAALS = 230172.5378 EELEC = -2879862.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 90747.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644256.2133 EKtot = 487827.5633 EPtot = -2132083.7766 BOND = 20749.5794 ANGLE = 54190.2109 DIHED = 76163.9637 1-4 NB = 25215.9815 1-4 EEL = 340993.6055 VDWAALS = 230132.9353 EELEC = -2879530.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 90748.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644248.1149 EKtot = 487950.4805 EPtot = -2132198.5954 BOND = 20438.9052 ANGLE = 54643.1825 DIHED = 76190.8538 1-4 NB = 25212.7400 1-4 EEL = 341291.8456 VDWAALS = 230662.5215 EELEC = -2880638.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 90749.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644252.3854 EKtot = 488460.7155 EPtot = -2132713.1009 BOND = 20625.3221 ANGLE = 54618.9752 DIHED = 76277.7198 1-4 NB = 25163.9392 1-4 EEL = 340876.4436 VDWAALS = 230344.1987 EELEC = -2880619.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 90750.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644248.2190 EKtot = 487356.5678 EPtot = -2131604.7868 BOND = 20459.7273 ANGLE = 54460.9989 DIHED = 76337.3885 1-4 NB = 25240.8144 1-4 EEL = 341165.0103 VDWAALS = 230590.3492 EELEC = -2879859.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 90751.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644252.5018 EKtot = 488555.6054 EPtot = -2132808.1072 BOND = 20447.6359 ANGLE = 54512.6832 DIHED = 76261.5193 1-4 NB = 25249.3782 1-4 EEL = 341010.3986 VDWAALS = 231297.6122 EELEC = -2881587.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 90752.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644248.8738 EKtot = 487715.8853 EPtot = -2131964.7591 BOND = 20283.4721 ANGLE = 54654.8232 DIHED = 76131.4783 1-4 NB = 25254.4009 1-4 EEL = 341195.1920 VDWAALS = 230811.5433 EELEC = -2880295.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 90753.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644250.2274 EKtot = 488161.1017 EPtot = -2132411.3291 BOND = 20415.7419 ANGLE = 54531.8420 DIHED = 76208.5274 1-4 NB = 25209.7715 1-4 EEL = 341252.3692 VDWAALS = 230674.4162 EELEC = -2880703.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 90754.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644248.2346 EKtot = 488597.0264 EPtot = -2132845.2611 BOND = 20565.8646 ANGLE = 54165.4035 DIHED = 76084.2525 1-4 NB = 25272.0176 1-4 EEL = 341426.1602 VDWAALS = 230627.8363 EELEC = -2880986.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 90755.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644249.0955 EKtot = 488107.9319 EPtot = -2132357.0274 BOND = 20427.7721 ANGLE = 54185.4932 DIHED = 76244.5197 1-4 NB = 25253.7137 1-4 EEL = 340943.6935 VDWAALS = 231028.2924 EELEC = -2880440.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 90756.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644252.9613 EKtot = 488218.9209 EPtot = -2132471.8821 BOND = 20625.5484 ANGLE = 54078.2209 DIHED = 76052.2381 1-4 NB = 25257.1198 1-4 EEL = 341028.8393 VDWAALS = 229599.6274 EELEC = -2879113.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 90757.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644248.9910 EKtot = 488090.7914 EPtot = -2132339.7825 BOND = 20426.2071 ANGLE = 54032.7522 DIHED = 76345.4540 1-4 NB = 25297.9458 1-4 EEL = 341340.1952 VDWAALS = 231608.5280 EELEC = -2881390.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 90758.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644253.1928 EKtot = 488154.1181 EPtot = -2132407.3109 BOND = 20247.9430 ANGLE = 54617.2625 DIHED = 76233.2284 1-4 NB = 25303.4339 1-4 EEL = 341020.8220 VDWAALS = 230204.4074 EELEC = -2880034.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 90759.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644257.5796 EKtot = 488199.1725 EPtot = -2132456.7521 BOND = 20208.9667 ANGLE = 54492.6117 DIHED = 76247.3537 1-4 NB = 25190.2049 1-4 EEL = 341037.6918 VDWAALS = 230530.8720 EELEC = -2880164.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 90760.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644250.4828 EKtot = 488444.9178 EPtot = -2132695.4006 BOND = 20312.7452 ANGLE = 54310.3155 DIHED = 76133.5623 1-4 NB = 25142.3573 1-4 EEL = 341174.1054 VDWAALS = 231315.8451 EELEC = -2881084.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 90761.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644251.5581 EKtot = 487603.6640 EPtot = -2131855.2221 BOND = 20376.8660 ANGLE = 54265.1072 DIHED = 76283.5772 1-4 NB = 25223.8358 1-4 EEL = 341059.4170 VDWAALS = 231224.8821 EELEC = -2880288.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 90762.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644248.4723 EKtot = 487853.7339 EPtot = -2132102.2062 BOND = 20312.2764 ANGLE = 54364.5642 DIHED = 76319.7208 1-4 NB = 25169.6638 1-4 EEL = 341088.0139 VDWAALS = 231419.5960 EELEC = -2880776.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 90763.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644248.9896 EKtot = 487734.4734 EPtot = -2131983.4630 BOND = 20368.9052 ANGLE = 54313.4810 DIHED = 76203.3460 1-4 NB = 25123.7378 1-4 EEL = 340933.2154 VDWAALS = 231525.4679 EELEC = -2880451.6163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 90764.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644249.9979 EKtot = 488304.6370 EPtot = -2132554.6348 BOND = 20525.5320 ANGLE = 54280.4383 DIHED = 76165.5852 1-4 NB = 25341.6403 1-4 EEL = 341052.1582 VDWAALS = 230434.3906 EELEC = -2880354.3794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 90765.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644253.6783 EKtot = 488130.7250 EPtot = -2132384.4033 BOND = 20430.1610 ANGLE = 54346.4588 DIHED = 76309.8762 1-4 NB = 25186.8737 1-4 EEL = 340905.6438 VDWAALS = 231222.0359 EELEC = -2880785.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 90766.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644246.0426 EKtot = 488473.6550 EPtot = -2132719.6977 BOND = 20620.4659 ANGLE = 54101.4656 DIHED = 76317.3432 1-4 NB = 25198.9254 1-4 EEL = 341255.0936 VDWAALS = 231101.6992 EELEC = -2881314.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 90767.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644252.7025 EKtot = 488518.8492 EPtot = -2132771.5517 BOND = 20537.9088 ANGLE = 54342.6891 DIHED = 76096.6103 1-4 NB = 25085.1087 1-4 EEL = 340973.1473 VDWAALS = 230672.6614 EELEC = -2880479.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 90768.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644251.6835 EKtot = 487522.2506 EPtot = -2131773.9342 BOND = 20551.4053 ANGLE = 54565.8929 DIHED = 76238.6045 1-4 NB = 25080.4501 1-4 EEL = 340881.5125 VDWAALS = 229461.4149 EELEC = -2878553.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 90769.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644249.1229 EKtot = 488266.7539 EPtot = -2132515.8768 BOND = 20541.2322 ANGLE = 54147.1309 DIHED = 76121.9173 1-4 NB = 25379.2331 1-4 EEL = 341184.5340 VDWAALS = 231339.0057 EELEC = -2881228.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 90770.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644244.5273 EKtot = 487530.1482 EPtot = -2131774.6755 BOND = 20420.0789 ANGLE = 54274.8667 DIHED = 76341.1512 1-4 NB = 25228.2032 1-4 EEL = 340984.9090 VDWAALS = 230704.8371 EELEC = -2879728.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 90771.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644247.4188 EKtot = 487622.2395 EPtot = -2131869.6583 BOND = 20577.8426 ANGLE = 54107.9434 DIHED = 76402.4993 1-4 NB = 25235.0205 1-4 EEL = 341086.6975 VDWAALS = 230185.9850 EELEC = -2879465.6466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 90772.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644246.4584 EKtot = 487787.0291 EPtot = -2132033.4875 BOND = 20576.1580 ANGLE = 54201.5806 DIHED = 76153.7539 1-4 NB = 25242.7708 1-4 EEL = 341399.5798 VDWAALS = 230578.2743 EELEC = -2880185.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 90773.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644250.8198 EKtot = 487880.8621 EPtot = -2132131.6820 BOND = 20431.0793 ANGLE = 53987.2850 DIHED = 76196.0126 1-4 NB = 25390.5452 1-4 EEL = 340999.4287 VDWAALS = 230583.2673 EELEC = -2879719.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 90774.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644241.4834 EKtot = 486671.9670 EPtot = -2130913.4503 BOND = 20456.6542 ANGLE = 54260.0537 DIHED = 76047.4807 1-4 NB = 25242.8559 1-4 EEL = 341075.6543 VDWAALS = 231205.0778 EELEC = -2879201.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 90775.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644252.2345 EKtot = 488228.4379 EPtot = -2132480.6724 BOND = 20424.1192 ANGLE = 54164.4722 DIHED = 76228.9492 1-4 NB = 25166.8041 1-4 EEL = 341157.2470 VDWAALS = 231165.7234 EELEC = -2880787.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 90776.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644252.4246 EKtot = 487329.5955 EPtot = -2131582.0201 BOND = 20612.5461 ANGLE = 54239.0255 DIHED = 76191.7366 1-4 NB = 25235.0880 1-4 EEL = 341278.1018 VDWAALS = 230900.0786 EELEC = -2880038.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 90777.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644246.9584 EKtot = 487578.9036 EPtot = -2131825.8620 BOND = 20203.3368 ANGLE = 54420.7951 DIHED = 76148.8200 1-4 NB = 25441.8260 1-4 EEL = 341214.5351 VDWAALS = 232369.7372 EELEC = -2881624.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 90778.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644246.6139 EKtot = 487310.9203 EPtot = -2131557.5341 BOND = 20571.1306 ANGLE = 54129.9896 DIHED = 76340.3651 1-4 NB = 25302.6787 1-4 EEL = 341294.6378 VDWAALS = 230986.7062 EELEC = -2880183.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 90779.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644248.5850 EKtot = 487801.5200 EPtot = -2132050.1050 BOND = 20129.9123 ANGLE = 54330.5535 DIHED = 76260.5546 1-4 NB = 25312.8466 1-4 EEL = 341143.2358 VDWAALS = 229660.8165 EELEC = -2878888.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 90780.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644243.3580 EKtot = 487563.3431 EPtot = -2131806.7011 BOND = 20443.0685 ANGLE = 54053.1785 DIHED = 76333.6706 1-4 NB = 25280.3878 1-4 EEL = 341322.0956 VDWAALS = 230086.2596 EELEC = -2879325.3616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 90781.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644248.7870 EKtot = 487446.4923 EPtot = -2131695.2793 BOND = 20422.4071 ANGLE = 54161.4269 DIHED = 76188.6430 1-4 NB = 25243.1367 1-4 EEL = 341346.3092 VDWAALS = 231054.7918 EELEC = -2880111.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 90782.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644251.6684 EKtot = 488068.8419 EPtot = -2132320.5104 BOND = 20551.3229 ANGLE = 53991.5631 DIHED = 76215.9722 1-4 NB = 25254.7546 1-4 EEL = 341019.6130 VDWAALS = 231186.7252 EELEC = -2880540.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 90783.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644243.4665 EKtot = 487621.0449 EPtot = -2131864.5114 BOND = 20338.1925 ANGLE = 54260.0059 DIHED = 76103.7480 1-4 NB = 25166.4829 1-4 EEL = 340878.9881 VDWAALS = 231071.6494 EELEC = -2879683.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 90784.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644250.0903 EKtot = 488200.6266 EPtot = -2132450.7169 BOND = 20507.4321 ANGLE = 54266.9651 DIHED = 76170.9279 1-4 NB = 25236.3052 1-4 EEL = 341210.6752 VDWAALS = 230254.4646 EELEC = -2880097.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 90785.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644252.1751 EKtot = 487851.1491 EPtot = -2132103.3242 BOND = 20643.7966 ANGLE = 54253.3818 DIHED = 76258.7785 1-4 NB = 25157.9072 1-4 EEL = 341030.9160 VDWAALS = 230875.0154 EELEC = -2880323.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 90786.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644249.7250 EKtot = 487147.1385 EPtot = -2131396.8635 BOND = 20400.0345 ANGLE = 54328.5766 DIHED = 76284.5381 1-4 NB = 25262.7539 1-4 EEL = 340795.5373 VDWAALS = 230358.9543 EELEC = -2878827.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 90787.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644255.2105 EKtot = 487925.8830 EPtot = -2132181.0935 BOND = 20406.4199 ANGLE = 54049.7597 DIHED = 76108.5107 1-4 NB = 25257.2194 1-4 EEL = 341051.4774 VDWAALS = 229223.7843 EELEC = -2878278.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 90788.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644255.6035 EKtot = 488071.4484 EPtot = -2132327.0519 BOND = 20461.2291 ANGLE = 54160.2140 DIHED = 76176.6054 1-4 NB = 25171.3099 1-4 EEL = 341063.6832 VDWAALS = 230714.4941 EELEC = -2880074.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 90789.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644252.5144 EKtot = 487882.5703 EPtot = -2132135.0847 BOND = 20473.5891 ANGLE = 54190.8593 DIHED = 76195.8347 1-4 NB = 25274.0339 1-4 EEL = 341211.5363 VDWAALS = 230540.3043 EELEC = -2880021.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 90790.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644250.9003 EKtot = 487584.4587 EPtot = -2131835.3589 BOND = 20530.7990 ANGLE = 54038.6122 DIHED = 76109.5069 1-4 NB = 25252.8538 1-4 EEL = 341162.0790 VDWAALS = 229827.8717 EELEC = -2878757.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 90791.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644246.3133 EKtot = 488146.2514 EPtot = -2132392.5647 BOND = 20718.1358 ANGLE = 53973.3827 DIHED = 76255.1272 1-4 NB = 25156.1972 1-4 EEL = 341091.7119 VDWAALS = 230175.0894 EELEC = -2879762.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 90792.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644250.3256 EKtot = 487965.2520 EPtot = -2132215.5776 BOND = 20180.5807 ANGLE = 54044.2977 DIHED = 76122.2621 1-4 NB = 25239.8888 1-4 EEL = 341362.2023 VDWAALS = 231227.0283 EELEC = -2880391.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 90793.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644242.9168 EKtot = 487551.0435 EPtot = -2131793.9603 BOND = 20490.8077 ANGLE = 54202.7786 DIHED = 76201.4446 1-4 NB = 25227.1611 1-4 EEL = 341136.5500 VDWAALS = 230117.5373 EELEC = -2879170.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 90794.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644247.0057 EKtot = 487927.2735 EPtot = -2132174.2792 BOND = 20370.5132 ANGLE = 54503.3708 DIHED = 76111.9934 1-4 NB = 25185.0240 1-4 EEL = 340998.3784 VDWAALS = 230534.2239 EELEC = -2879877.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 90795.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644260.8290 EKtot = 488231.5088 EPtot = -2132492.3378 BOND = 20472.7207 ANGLE = 54176.0327 DIHED = 76251.0451 1-4 NB = 25171.2177 1-4 EEL = 340870.9656 VDWAALS = 229603.1980 EELEC = -2879037.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 90796.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644252.6018 EKtot = 488207.0482 EPtot = -2132459.6501 BOND = 20395.5487 ANGLE = 54274.0433 DIHED = 76002.9144 1-4 NB = 25444.7284 1-4 EEL = 341173.7457 VDWAALS = 230318.6113 EELEC = -2880069.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 90797.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644251.0033 EKtot = 488437.5809 EPtot = -2132688.5842 BOND = 20570.8585 ANGLE = 54418.9281 DIHED = 76114.0790 1-4 NB = 25210.4868 1-4 EEL = 341023.8559 VDWAALS = 231085.8277 EELEC = -2881112.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 90798.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644252.6855 EKtot = 487924.8829 EPtot = -2132177.5683 BOND = 20395.0587 ANGLE = 53921.5151 DIHED = 76275.3488 1-4 NB = 25266.0051 1-4 EEL = 341300.7104 VDWAALS = 231107.3647 EELEC = -2880443.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 90799.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644254.4421 EKtot = 488152.7116 EPtot = -2132407.1537 BOND = 20517.6603 ANGLE = 54155.2877 DIHED = 76162.1015 1-4 NB = 25355.2425 1-4 EEL = 341459.9535 VDWAALS = 231340.6987 EELEC = -2881398.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 90800.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644248.7321 EKtot = 487305.3451 EPtot = -2131554.0772 BOND = 20661.5759 ANGLE = 54362.3235 DIHED = 76019.0604 1-4 NB = 25285.5230 1-4 EEL = 340919.8798 VDWAALS = 229086.9638 EELEC = -2877889.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 90801.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644249.2454 EKtot = 487212.2737 EPtot = -2131461.5191 BOND = 20469.4896 ANGLE = 54409.0081 DIHED = 76101.7922 1-4 NB = 25130.8447 1-4 EEL = 341169.9029 VDWAALS = 230488.6039 EELEC = -2879231.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 90802.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644244.5388 EKtot = 487850.1744 EPtot = -2132094.7131 BOND = 20323.0030 ANGLE = 54376.4426 DIHED = 76292.7418 1-4 NB = 25270.5107 1-4 EEL = 341191.8429 VDWAALS = 230418.0276 EELEC = -2879967.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 90803.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644251.0189 EKtot = 488224.6558 EPtot = -2132475.6746 BOND = 20540.6569 ANGLE = 54116.7147 DIHED = 76202.2056 1-4 NB = 25253.0636 1-4 EEL = 341083.5109 VDWAALS = 230348.9444 EELEC = -2880020.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 90804.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644255.1903 EKtot = 487983.8379 EPtot = -2132239.0282 BOND = 20424.6394 ANGLE = 53879.8112 DIHED = 76134.5375 1-4 NB = 25271.6185 1-4 EEL = 341072.3562 VDWAALS = 230308.3238 EELEC = -2879330.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 90805.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644253.2063 EKtot = 487209.2741 EPtot = -2131462.4804 BOND = 20353.8225 ANGLE = 54089.9922 DIHED = 76276.2212 1-4 NB = 25349.9002 1-4 EEL = 341156.7174 VDWAALS = 230441.2915 EELEC = -2879130.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 90806.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644253.4235 EKtot = 487320.2959 EPtot = -2131573.7194 BOND = 20395.1259 ANGLE = 54172.2914 DIHED = 76101.7565 1-4 NB = 25342.0491 1-4 EEL = 341426.0523 VDWAALS = 229584.0809 EELEC = -2878595.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 90807.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644247.8751 EKtot = 487984.4656 EPtot = -2132232.3406 BOND = 20630.6636 ANGLE = 54361.6436 DIHED = 75978.1717 1-4 NB = 25117.0261 1-4 EEL = 341192.9335 VDWAALS = 231072.1400 EELEC = -2880584.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 90808.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644248.1823 EKtot = 488347.2354 EPtot = -2132595.4177 BOND = 20424.4929 ANGLE = 54018.8191 DIHED = 76198.5303 1-4 NB = 25252.2760 1-4 EEL = 341032.6864 VDWAALS = 230240.2430 EELEC = -2879762.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 90809.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644254.0658 EKtot = 488209.6895 EPtot = -2132463.7553 BOND = 20333.1144 ANGLE = 54099.3925 DIHED = 76123.5233 1-4 NB = 25425.1001 1-4 EEL = 341093.0329 VDWAALS = 231326.7229 EELEC = -2880864.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 90810.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644247.7716 EKtot = 487988.8212 EPtot = -2132236.5928 BOND = 20357.7056 ANGLE = 54437.2977 DIHED = 76167.7531 1-4 NB = 25327.8199 1-4 EEL = 341418.8138 VDWAALS = 230432.4375 EELEC = -2880378.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 90811.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644250.7662 EKtot = 487584.7882 EPtot = -2131835.5544 BOND = 20431.2318 ANGLE = 54455.2720 DIHED = 76237.8529 1-4 NB = 25117.7430 1-4 EEL = 340935.6076 VDWAALS = 229413.5400 EELEC = -2878426.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 90812.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644251.4715 EKtot = 488063.8282 EPtot = -2132315.2998 BOND = 20345.7657 ANGLE = 54355.6044 DIHED = 76343.3052 1-4 NB = 25160.2302 1-4 EEL = 341105.9129 VDWAALS = 230578.5829 EELEC = -2880204.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 90813.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644251.8286 EKtot = 488253.4588 EPtot = -2132505.2874 BOND = 20460.4423 ANGLE = 54200.9652 DIHED = 76216.7346 1-4 NB = 25384.2102 1-4 EEL = 341083.5209 VDWAALS = 231503.6572 EELEC = -2881354.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 90814.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644251.2084 EKtot = 488138.7577 EPtot = -2132389.9661 BOND = 20713.9408 ANGLE = 54725.5082 DIHED = 76342.7195 1-4 NB = 25164.5209 1-4 EEL = 340955.2973 VDWAALS = 231619.4595 EELEC = -2881911.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 90815.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644250.5070 EKtot = 488000.6719 EPtot = -2132251.1789 BOND = 20546.6688 ANGLE = 54191.8991 DIHED = 76238.6677 1-4 NB = 25278.0036 1-4 EEL = 341419.0849 VDWAALS = 229764.3889 EELEC = -2879689.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 90816.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644250.1585 EKtot = 487890.2028 EPtot = -2132140.3613 BOND = 20556.2618 ANGLE = 54589.6746 DIHED = 76286.0396 1-4 NB = 25244.7230 1-4 EEL = 340993.8084 VDWAALS = 231082.1151 EELEC = -2880892.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 90817.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644246.7987 EKtot = 487973.9404 EPtot = -2132220.7390 BOND = 20586.0245 ANGLE = 54328.8512 DIHED = 76242.2963 1-4 NB = 25259.3658 1-4 EEL = 341148.5662 VDWAALS = 230431.7536 EELEC = -2880217.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 90818.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644249.6617 EKtot = 487491.5432 EPtot = -2131741.2049 BOND = 20563.1795 ANGLE = 54296.6176 DIHED = 76110.6392 1-4 NB = 25230.9599 1-4 EEL = 341139.1795 VDWAALS = 230692.9683 EELEC = -2879774.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 90819.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644245.8587 EKtot = 487801.3137 EPtot = -2132047.1724 BOND = 20595.9069 ANGLE = 54401.8867 DIHED = 76428.7855 1-4 NB = 25303.0156 1-4 EEL = 341042.9600 VDWAALS = 230131.0437 EELEC = -2879950.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 90820.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644249.7915 EKtot = 487820.8653 EPtot = -2132070.6568 BOND = 20621.9402 ANGLE = 54195.6129 DIHED = 76328.0304 1-4 NB = 25308.4720 1-4 EEL = 341143.0034 VDWAALS = 230516.3583 EELEC = -2880184.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 90821.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644252.2655 EKtot = 488137.8411 EPtot = -2132390.1066 BOND = 20545.9677 ANGLE = 54399.1672 DIHED = 76345.8551 1-4 NB = 25241.1289 1-4 EEL = 340979.5562 VDWAALS = 228892.7706 EELEC = -2878794.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 90822.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644255.1040 EKtot = 487682.8427 EPtot = -2131937.9467 BOND = 20664.9569 ANGLE = 54061.7803 DIHED = 76003.8434 1-4 NB = 25359.2627 1-4 EEL = 341250.6625 VDWAALS = 230579.9978 EELEC = -2879858.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 90823.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644252.7741 EKtot = 487724.6163 EPtot = -2131977.3903 BOND = 20414.9147 ANGLE = 54665.6430 DIHED = 76319.1329 1-4 NB = 25277.6086 1-4 EEL = 341057.5234 VDWAALS = 228688.8677 EELEC = -2878401.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 90824.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644253.3910 EKtot = 486932.7243 EPtot = -2131186.1152 BOND = 20536.6946 ANGLE = 54359.7729 DIHED = 76335.8173 1-4 NB = 25397.4816 1-4 EEL = 341224.9966 VDWAALS = 229907.8551 EELEC = -2878948.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 90825.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644258.2676 EKtot = 488344.9222 EPtot = -2132603.1898 BOND = 20543.7710 ANGLE = 54565.6341 DIHED = 76040.9806 1-4 NB = 25145.4327 1-4 EEL = 341048.3894 VDWAALS = 230747.6292 EELEC = -2880695.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 90826.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644255.4916 EKtot = 488198.6251 EPtot = -2132454.1167 BOND = 20413.5924 ANGLE = 54620.4982 DIHED = 76311.4029 1-4 NB = 25312.1987 1-4 EEL = 341410.6805 VDWAALS = 229020.2360 EELEC = -2879542.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 90827.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644251.3567 EKtot = 487814.1042 EPtot = -2132065.4610 BOND = 20398.6676 ANGLE = 54284.4727 DIHED = 76297.6594 1-4 NB = 25273.6195 1-4 EEL = 341397.6115 VDWAALS = 230447.5457 EELEC = -2880165.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 90828.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644249.7682 EKtot = 487568.4061 EPtot = -2131818.1743 BOND = 20492.9544 ANGLE = 54565.1521 DIHED = 76316.5839 1-4 NB = 25250.3797 1-4 EEL = 340902.6125 VDWAALS = 230735.8785 EELEC = -2880081.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 90829.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -1644254.2035 EKtot = 489041.3736 EPtot = -2133295.5771 BOND = 20373.3686 ANGLE = 54537.3291 DIHED = 76103.8924 1-4 NB = 25225.7159 1-4 EEL = 341028.5400 VDWAALS = 229926.5728 EELEC = -2880490.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 90830.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644247.0366 EKtot = 487606.0554 EPtot = -2131853.0920 BOND = 20541.0232 ANGLE = 54183.7757 DIHED = 76339.9091 1-4 NB = 25331.4686 1-4 EEL = 341400.2295 VDWAALS = 229681.2970 EELEC = -2879330.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 90831.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644246.5905 EKtot = 487980.9315 EPtot = -2132227.5220 BOND = 20481.3482 ANGLE = 54511.5366 DIHED = 76258.8761 1-4 NB = 25407.4091 1-4 EEL = 341403.5825 VDWAALS = 230939.3595 EELEC = -2881229.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 90832.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644249.0116 EKtot = 487638.2788 EPtot = -2131887.2905 BOND = 20653.7799 ANGLE = 54763.1372 DIHED = 76161.8778 1-4 NB = 25258.9184 1-4 EEL = 340972.8731 VDWAALS = 231630.8234 EELEC = -2881328.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 90833.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644254.8269 EKtot = 487864.0489 EPtot = -2132118.8758 BOND = 20383.6611 ANGLE = 54476.9787 DIHED = 76177.5830 1-4 NB = 25228.1715 1-4 EEL = 341300.0049 VDWAALS = 231500.2237 EELEC = -2881185.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 90834.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644250.7252 EKtot = 487881.5768 EPtot = -2132132.3021 BOND = 20376.0195 ANGLE = 54417.4354 DIHED = 76153.9795 1-4 NB = 25272.7912 1-4 EEL = 341246.4799 VDWAALS = 231534.5841 EELEC = -2881133.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 90835.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644245.8284 EKtot = 487725.3360 EPtot = -2131971.1644 BOND = 20444.3533 ANGLE = 54717.4310 DIHED = 76342.4787 1-4 NB = 25319.2349 1-4 EEL = 341082.2963 VDWAALS = 230989.2180 EELEC = -2880866.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 90836.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644246.4547 EKtot = 487986.4304 EPtot = -2132232.8851 BOND = 20435.6391 ANGLE = 54368.7206 DIHED = 76128.2727 1-4 NB = 25169.2473 1-4 EEL = 341241.8497 VDWAALS = 231434.3940 EELEC = -2881011.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 90837.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644247.2071 EKtot = 487606.5435 EPtot = -2131853.7506 BOND = 20448.1428 ANGLE = 54337.6776 DIHED = 76189.5022 1-4 NB = 25147.3230 1-4 EEL = 341112.4390 VDWAALS = 230909.9948 EELEC = -2879998.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 90838.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644250.7497 EKtot = 488167.0815 EPtot = -2132417.8313 BOND = 20347.5859 ANGLE = 54125.4925 DIHED = 76172.4369 1-4 NB = 25224.2037 1-4 EEL = 341296.5285 VDWAALS = 230973.4438 EELEC = -2880557.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 90839.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644250.8194 EKtot = 488440.1790 EPtot = -2132690.9984 BOND = 20348.8939 ANGLE = 54472.0814 DIHED = 76114.9244 1-4 NB = 25265.1971 1-4 EEL = 341027.1940 VDWAALS = 230401.5335 EELEC = -2880320.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 90840.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644247.5924 EKtot = 487882.4458 EPtot = -2132130.0382 BOND = 20591.6808 ANGLE = 54288.1791 DIHED = 75993.8544 1-4 NB = 25188.2331 1-4 EEL = 340944.1546 VDWAALS = 230605.2555 EELEC = -2879741.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 90841.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644250.5817 EKtot = 487928.7691 EPtot = -2132179.3509 BOND = 20306.3543 ANGLE = 54268.1433 DIHED = 76296.0861 1-4 NB = 25335.1679 1-4 EEL = 341450.5240 VDWAALS = 231774.0051 EELEC = -2881609.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 90842.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644246.2016 EKtot = 488379.5404 EPtot = -2132625.7420 BOND = 20293.6495 ANGLE = 54446.7095 DIHED = 76151.9036 1-4 NB = 25280.8707 1-4 EEL = 341165.3938 VDWAALS = 230112.0966 EELEC = -2880076.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 90843.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644247.7823 EKtot = 487579.7165 EPtot = -2131827.4989 BOND = 20351.1530 ANGLE = 54797.7412 DIHED = 76280.6431 1-4 NB = 25215.0011 1-4 EEL = 340969.3003 VDWAALS = 230607.3472 EELEC = -2880048.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 90844.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644242.9319 EKtot = 487219.8938 EPtot = -2131462.8257 BOND = 20547.0041 ANGLE = 54467.0273 DIHED = 76195.0442 1-4 NB = 25149.3283 1-4 EEL = 340793.5935 VDWAALS = 230995.1994 EELEC = -2879610.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 90845.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644252.4432 EKtot = 487772.7415 EPtot = -2132025.1847 BOND = 20530.9391 ANGLE = 54699.0525 DIHED = 76374.3368 1-4 NB = 25194.6012 1-4 EEL = 340744.5939 VDWAALS = 231444.7917 EELEC = -2881013.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 90846.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644253.9353 EKtot = 487552.5395 EPtot = -2131806.4748 BOND = 20378.3063 ANGLE = 54227.3296 DIHED = 76156.5980 1-4 NB = 25350.4041 1-4 EEL = 341269.7963 VDWAALS = 230636.9131 EELEC = -2879825.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 90847.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644249.9217 EKtot = 488080.3043 EPtot = -2132330.2260 BOND = 20419.0527 ANGLE = 54425.1491 DIHED = 76163.3921 1-4 NB = 25320.2147 1-4 EEL = 341279.6563 VDWAALS = 229795.2446 EELEC = -2879732.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 90848.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644245.8113 EKtot = 487866.2732 EPtot = -2132112.0845 BOND = 20377.0750 ANGLE = 54163.6466 DIHED = 76266.3830 1-4 NB = 25251.7915 1-4 EEL = 341052.3321 VDWAALS = 229754.3374 EELEC = -2878977.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 90849.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644247.8532 EKtot = 487912.3350 EPtot = -2132160.1882 BOND = 20634.0371 ANGLE = 54392.9106 DIHED = 76131.8497 1-4 NB = 25265.1445 1-4 EEL = 340998.7053 VDWAALS = 230874.8071 EELEC = -2880457.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 90850.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644249.3049 EKtot = 487091.8016 EPtot = -2131341.1065 BOND = 20774.8970 ANGLE = 54353.7643 DIHED = 76283.5718 1-4 NB = 25272.7581 1-4 EEL = 341156.5781 VDWAALS = 230317.9404 EELEC = -2879500.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 90851.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644252.3551 EKtot = 488029.0213 EPtot = -2132281.3764 BOND = 20355.8075 ANGLE = 54493.5197 DIHED = 76117.9065 1-4 NB = 25232.8126 1-4 EEL = 341168.0509 VDWAALS = 232339.4462 EELEC = -2881988.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 90852.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644248.8968 EKtot = 488634.6716 EPtot = -2132883.5684 BOND = 20599.2659 ANGLE = 54479.2987 DIHED = 76107.3501 1-4 NB = 25275.2624 1-4 EEL = 341175.2271 VDWAALS = 230824.2582 EELEC = -2881344.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 90853.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644256.7557 EKtot = 487116.6932 EPtot = -2131373.4489 BOND = 20342.5431 ANGLE = 54241.3445 DIHED = 76195.2571 1-4 NB = 25245.4288 1-4 EEL = 341160.1385 VDWAALS = 231067.8476 EELEC = -2879626.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 90854.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644249.0387 EKtot = 488387.8479 EPtot = -2132636.8865 BOND = 20565.1696 ANGLE = 54374.2825 DIHED = 76213.9925 1-4 NB = 25249.5664 1-4 EEL = 341227.1355 VDWAALS = 230575.4531 EELEC = -2880842.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 90855.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644245.8950 EKtot = 487532.5310 EPtot = -2131778.4259 BOND = 20645.9149 ANGLE = 54526.1394 DIHED = 76166.8631 1-4 NB = 25199.9666 1-4 EEL = 341135.9393 VDWAALS = 229275.4895 EELEC = -2878728.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 90856.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644249.2106 EKtot = 488099.5760 EPtot = -2132348.7866 BOND = 20534.4993 ANGLE = 54177.2249 DIHED = 76145.7850 1-4 NB = 25260.9109 1-4 EEL = 341196.0197 VDWAALS = 230740.9762 EELEC = -2880404.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 90857.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644250.4840 EKtot = 487477.4419 EPtot = -2131727.9259 BOND = 20565.2796 ANGLE = 54511.6162 DIHED = 76161.8820 1-4 NB = 25111.7595 1-4 EEL = 341141.3173 VDWAALS = 230040.3281 EELEC = -2879260.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 90858.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644252.8706 EKtot = 487935.5020 EPtot = -2132188.3726 BOND = 20424.4090 ANGLE = 54452.6327 DIHED = 76242.5227 1-4 NB = 25288.6020 1-4 EEL = 341305.2301 VDWAALS = 230920.0395 EELEC = -2880821.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 90859.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644250.4493 EKtot = 488038.6851 EPtot = -2132289.1345 BOND = 20277.0484 ANGLE = 54186.0442 DIHED = 76073.5745 1-4 NB = 25354.7269 1-4 EEL = 341387.4490 VDWAALS = 229689.7198 EELEC = -2879257.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 90860.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644249.5208 EKtot = 486921.5719 EPtot = -2131171.0927 BOND = 20429.4094 ANGLE = 54627.6412 DIHED = 76283.4685 1-4 NB = 25245.2389 1-4 EEL = 340801.8307 VDWAALS = 230258.8528 EELEC = -2878817.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 90861.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644249.7427 EKtot = 487966.4536 EPtot = -2132216.1962 BOND = 20579.6596 ANGLE = 54065.4104 DIHED = 76219.6117 1-4 NB = 25198.2299 1-4 EEL = 341279.3638 VDWAALS = 231427.9055 EELEC = -2880986.3771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 90862.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644247.6743 EKtot = 487770.9260 EPtot = -2132018.6003 BOND = 20362.3023 ANGLE = 54135.5248 DIHED = 76194.8371 1-4 NB = 25251.7279 1-4 EEL = 341466.4413 VDWAALS = 230200.2702 EELEC = -2879629.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 90863.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644252.0999 EKtot = 488287.2490 EPtot = -2132539.3489 BOND = 20454.1120 ANGLE = 54036.5132 DIHED = 76104.0389 1-4 NB = 25310.5003 1-4 EEL = 341199.6916 VDWAALS = 230033.4618 EELEC = -2879677.6667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 90864.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644245.6611 EKtot = 487184.8393 EPtot = -2131430.5004 BOND = 20319.5264 ANGLE = 54549.0981 DIHED = 76113.6906 1-4 NB = 25205.6686 1-4 EEL = 341045.3264 VDWAALS = 230193.6167 EELEC = -2878857.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 90865.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644248.4921 EKtot = 488393.9717 EPtot = -2132642.4638 BOND = 20410.7088 ANGLE = 54335.5151 DIHED = 76084.0539 1-4 NB = 25141.3033 1-4 EEL = 341103.9214 VDWAALS = 230211.3202 EELEC = -2879929.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 90866.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644246.5733 EKtot = 487378.6601 EPtot = -2131625.2334 BOND = 20408.4209 ANGLE = 54008.3800 DIHED = 76287.2141 1-4 NB = 25318.9349 1-4 EEL = 341422.9458 VDWAALS = 231411.9215 EELEC = -2880483.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 90867.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644245.0665 EKtot = 486943.2483 EPtot = -2131188.3148 BOND = 20473.4140 ANGLE = 54554.8083 DIHED = 76101.3619 1-4 NB = 25171.9970 1-4 EEL = 340958.3479 VDWAALS = 232059.5045 EELEC = -2880507.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 90868.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644248.3848 EKtot = 486827.4790 EPtot = -2131075.8638 BOND = 20532.1516 ANGLE = 54290.7067 DIHED = 76392.4260 1-4 NB = 25248.5434 1-4 EEL = 341366.8047 VDWAALS = 230790.3062 EELEC = -2879696.8024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 90869.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644247.8511 EKtot = 488199.0801 EPtot = -2132446.9312 BOND = 20350.4469 ANGLE = 54387.9326 DIHED = 75982.0170 1-4 NB = 25335.0018 1-4 EEL = 341365.2290 VDWAALS = 231151.7783 EELEC = -2881019.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 90870.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644247.2059 EKtot = 487514.9297 EPtot = -2131762.1355 BOND = 20536.5597 ANGLE = 54085.9767 DIHED = 76175.0002 1-4 NB = 25224.7805 1-4 EEL = 341290.7043 VDWAALS = 229449.3325 EELEC = -2878524.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 90871.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644244.4076 EKtot = 488075.9252 EPtot = -2132320.3328 BOND = 20327.9507 ANGLE = 54058.1931 DIHED = 76158.0685 1-4 NB = 25284.1565 1-4 EEL = 341211.9691 VDWAALS = 231380.7116 EELEC = -2880741.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 90872.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644245.1887 EKtot = 487712.5333 EPtot = -2131957.7220 BOND = 20283.3435 ANGLE = 54507.4145 DIHED = 76233.3155 1-4 NB = 25265.6767 1-4 EEL = 340975.1394 VDWAALS = 231113.4045 EELEC = -2880336.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 90873.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644245.9462 EKtot = 487130.3317 EPtot = -2131376.2779 BOND = 20452.0355 ANGLE = 54086.8440 DIHED = 76355.2953 1-4 NB = 25310.0228 1-4 EEL = 341375.6738 VDWAALS = 230531.6585 EELEC = -2879487.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 90874.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644250.9633 EKtot = 487807.9671 EPtot = -2132058.9303 BOND = 20275.7291 ANGLE = 54403.0438 DIHED = 76237.3554 1-4 NB = 25052.4903 1-4 EEL = 341348.9050 VDWAALS = 229779.5363 EELEC = -2879155.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 90875.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644248.4252 EKtot = 488129.1889 EPtot = -2132377.6141 BOND = 20641.1760 ANGLE = 54372.3170 DIHED = 76414.6917 1-4 NB = 25226.2721 1-4 EEL = 341015.5143 VDWAALS = 231645.0014 EELEC = -2881692.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 90876.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644251.9800 EKtot = 488081.2996 EPtot = -2132333.2796 BOND = 20484.3232 ANGLE = 54464.1070 DIHED = 76137.9001 1-4 NB = 25312.3259 1-4 EEL = 341307.5134 VDWAALS = 229141.1964 EELEC = -2879180.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 90877.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644256.6166 EKtot = 487611.4295 EPtot = -2131868.0461 BOND = 20368.1273 ANGLE = 54291.3973 DIHED = 76258.3753 1-4 NB = 25243.4217 1-4 EEL = 341202.6059 VDWAALS = 230192.7163 EELEC = -2879424.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 90878.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644250.5045 EKtot = 488347.1514 EPtot = -2132597.6559 BOND = 20320.9144 ANGLE = 54285.6458 DIHED = 76214.0491 1-4 NB = 25418.5264 1-4 EEL = 341298.0578 VDWAALS = 230972.3202 EELEC = -2881107.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 90879.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644243.3215 EKtot = 487288.6401 EPtot = -2131531.9615 BOND = 20498.0302 ANGLE = 54644.3240 DIHED = 76056.0308 1-4 NB = 25213.0586 1-4 EEL = 341462.7093 VDWAALS = 230530.5226 EELEC = -2879936.6371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 90880.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644249.6401 EKtot = 487478.5277 EPtot = -2131728.1678 BOND = 20507.3572 ANGLE = 54479.1617 DIHED = 76256.4265 1-4 NB = 25267.4757 1-4 EEL = 341215.3836 VDWAALS = 231390.9646 EELEC = -2880844.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 90881.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644253.3009 EKtot = 488350.6243 EPtot = -2132603.9252 BOND = 20286.3279 ANGLE = 54359.8067 DIHED = 76158.5975 1-4 NB = 25289.4332 1-4 EEL = 341455.3467 VDWAALS = 230419.8314 EELEC = -2880573.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 90882.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644254.1962 EKtot = 487857.5723 EPtot = -2132111.7686 BOND = 20472.1031 ANGLE = 54336.6749 DIHED = 76301.8271 1-4 NB = 25322.5992 1-4 EEL = 341222.1612 VDWAALS = 230473.0295 EELEC = -2880240.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 90883.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644248.8655 EKtot = 488171.0887 EPtot = -2132419.9541 BOND = 20575.8887 ANGLE = 54362.8683 DIHED = 76368.8669 1-4 NB = 25293.1141 1-4 EEL = 341380.5212 VDWAALS = 231116.0449 EELEC = -2881517.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 90884.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644243.2738 EKtot = 488815.1035 EPtot = -2133058.3773 BOND = 20515.4285 ANGLE = 54098.6584 DIHED = 76151.4203 1-4 NB = 25258.7646 1-4 EEL = 341285.3214 VDWAALS = 231609.2825 EELEC = -2881977.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 90885.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644243.6142 EKtot = 488255.9885 EPtot = -2132499.6026 BOND = 20424.8516 ANGLE = 54169.5191 DIHED = 76342.3642 1-4 NB = 25363.2021 1-4 EEL = 341142.9100 VDWAALS = 229958.9654 EELEC = -2879901.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 90886.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644248.5668 EKtot = 487943.5744 EPtot = -2132192.1412 BOND = 20377.7438 ANGLE = 54427.4996 DIHED = 76290.9557 1-4 NB = 25186.6719 1-4 EEL = 341001.2796 VDWAALS = 230330.9158 EELEC = -2879807.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 90887.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644245.7781 EKtot = 486992.9398 EPtot = -2131238.7179 BOND = 20400.7911 ANGLE = 54463.8530 DIHED = 76232.5411 1-4 NB = 25364.2248 1-4 EEL = 341184.2955 VDWAALS = 230908.1048 EELEC = -2879792.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 90888.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644245.8700 EKtot = 486955.0834 EPtot = -2131200.9534 BOND = 20382.3174 ANGLE = 54497.7748 DIHED = 76387.7318 1-4 NB = 25229.5333 1-4 EEL = 340851.4311 VDWAALS = 230578.1840 EELEC = -2879127.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 90889.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644245.9255 EKtot = 488591.6474 EPtot = -2132837.5729 BOND = 20340.0550 ANGLE = 54532.9889 DIHED = 76220.5190 1-4 NB = 25289.6484 1-4 EEL = 340997.9018 VDWAALS = 230142.7051 EELEC = -2880361.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 90890.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644249.3679 EKtot = 487585.4354 EPtot = -2131834.8033 BOND = 20356.2614 ANGLE = 54477.2364 DIHED = 76107.3702 1-4 NB = 25264.2231 1-4 EEL = 340974.3559 VDWAALS = 230837.0662 EELEC = -2879851.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 90891.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644251.4355 EKtot = 487861.0568 EPtot = -2132112.4923 BOND = 20421.2046 ANGLE = 54475.0714 DIHED = 76200.0078 1-4 NB = 25167.4088 1-4 EEL = 340825.2086 VDWAALS = 230739.9026 EELEC = -2879941.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 90892.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644252.5951 EKtot = 488526.6699 EPtot = -2132779.2651 BOND = 20234.0308 ANGLE = 54421.3410 DIHED = 76185.6455 1-4 NB = 25315.1788 1-4 EEL = 341217.9794 VDWAALS = 232070.2513 EELEC = -2882223.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 90893.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644250.2692 EKtot = 487750.2560 EPtot = -2132000.5252 BOND = 20537.2808 ANGLE = 54656.7308 DIHED = 76152.8027 1-4 NB = 25162.2238 1-4 EEL = 340924.4318 VDWAALS = 229923.4512 EELEC = -2879357.4462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 90894.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644246.7047 EKtot = 487486.8695 EPtot = -2131733.5742 BOND = 20399.7893 ANGLE = 54523.9993 DIHED = 76162.9127 1-4 NB = 25283.0619 1-4 EEL = 341448.0226 VDWAALS = 229315.9273 EELEC = -2878867.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 90895.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644247.3705 EKtot = 487800.2412 EPtot = -2132047.6116 BOND = 20597.8008 ANGLE = 54370.4732 DIHED = 76175.0536 1-4 NB = 25344.2063 1-4 EEL = 341135.2919 VDWAALS = 231750.1466 EELEC = -2881420.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 90896.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644245.7641 EKtot = 488143.6379 EPtot = -2132389.4020 BOND = 20282.5823 ANGLE = 54619.9892 DIHED = 76301.5901 1-4 NB = 25321.4942 1-4 EEL = 340813.7578 VDWAALS = 230807.8866 EELEC = -2880536.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 90897.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644249.8983 EKtot = 488662.3299 EPtot = -2132912.2283 BOND = 20333.7406 ANGLE = 54455.1531 DIHED = 76040.0736 1-4 NB = 25174.5742 1-4 EEL = 341256.4239 VDWAALS = 230984.8411 EELEC = -2881157.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 90898.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644247.0174 EKtot = 487600.8181 EPtot = -2131847.8354 BOND = 20535.9926 ANGLE = 54287.2749 DIHED = 76236.1338 1-4 NB = 25181.2193 1-4 EEL = 340785.0220 VDWAALS = 230330.7699 EELEC = -2879204.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 90899.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644251.4177 EKtot = 487740.5267 EPtot = -2131991.9444 BOND = 20238.8928 ANGLE = 54557.1607 DIHED = 76207.9746 1-4 NB = 25326.9246 1-4 EEL = 341101.6991 VDWAALS = 232073.8202 EELEC = -2881498.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 90900.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644248.6724 EKtot = 487678.7714 EPtot = -2131927.4438 BOND = 20489.7515 ANGLE = 54500.8044 DIHED = 76108.4351 1-4 NB = 25233.2790 1-4 EEL = 340903.6439 VDWAALS = 230096.6295 EELEC = -2879259.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 90900.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644253.0979 EKtot = 487820.5191 EPtot = -2132073.6171 BOND = 20470.2293 ANGLE = 54351.8433 DIHED = 76209.8233 1-4 NB = 25256.3801 1-4 EEL = 341167.9133 VDWAALS = 230594.6866 EELEC = -2880124.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 90900.000 TEMP(K) = 0.27 PRESS = 0.0 Etot = 4.6685 EKtot = 416.0787 EPtot = 417.1412 BOND = 119.3071 ANGLE = 187.8633 DIHED = 97.0061 1-4 NB = 72.6818 1-4 EEL = 163.1397 VDWAALS = 698.9717 EELEC = 858.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.9847 Ewald error estimate: 0.1894E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10800.81 24.08 | Nonbond 31967.62 71.26 | Bond 11.89 0.03 | Angle 93.00 0.21 | Dihedral 391.38 0.87 | Shake 815.57 1.82 | RunMD 779.62 1.74 | Other 0.60 0.00 | ------------------------------ | Total 44860.49 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.97 9.27 | Build List 1409.19 3.14 | --------------------------------- | Total 5566.16 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16447.67 36.66 | Exclude Masked 474.49 1.06 | Other 1444.09 3.22 | --------------------------------- | Total 18366.24 40.94 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 501.24 1.12 | Grid Charges 546.95 1.22 | Scalar Sum 1982.30 4.42 | Gradient Sum 954.27 2.13 | FFT 3827.09 8.53 | --------------------------------- | Total 7811.85 17.41 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.68 0.47 | Image Reassign 13.74 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 222.99 0.50 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 46940.43 seconds | Master Total CPU time: 46946.36 seconds 13.04 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47033 seconds | Master Total wall time: 47039 seconds 13.07 hours