------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/10/2009 at 11:22:12 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod46.out | INPCRD: 116_1XCK_apo_temp350_prod45.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod46.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod46.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 = 74100.000 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) = 74101.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526883.2756 EKtot = 532564.7283 EPtot = -2059448.0039 BOND = 22053.9801 ANGLE = 58525.0371 DIHED = 77356.7916 1-4 NB = 25652.1337 1-4 EEL = 341190.1010 VDWAALS = 217221.3686 EELEC = -2801447.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 74102.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526887.3349 EKtot = 532199.8862 EPtot = -2059087.2211 BOND = 22188.8056 ANGLE = 58347.5890 DIHED = 77241.1789 1-4 NB = 25704.2404 1-4 EEL = 341353.7317 VDWAALS = 216621.1328 EELEC = -2800543.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 74103.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526887.8807 EKtot = 532886.1635 EPtot = -2059774.0442 BOND = 22203.3947 ANGLE = 58417.9565 DIHED = 77464.6666 1-4 NB = 25614.1922 1-4 EEL = 341048.9541 VDWAALS = 217751.6399 EELEC = -2802274.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 74104.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526883.8537 EKtot = 532559.8961 EPtot = -2059443.7498 BOND = 22024.6105 ANGLE = 58466.5178 DIHED = 77349.7858 1-4 NB = 25535.6249 1-4 EEL = 340989.0093 VDWAALS = 217508.2997 EELEC = -2801317.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 74105.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526879.6078 EKtot = 532716.4509 EPtot = -2059596.0587 BOND = 21870.2852 ANGLE = 58437.3414 DIHED = 77451.2416 1-4 NB = 25468.2012 1-4 EEL = 340888.3580 VDWAALS = 215927.4396 EELEC = -2799638.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 74106.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526879.4601 EKtot = 532957.6441 EPtot = -2059837.1042 BOND = 21964.9875 ANGLE = 58370.7316 DIHED = 77623.7552 1-4 NB = 25682.2458 1-4 EEL = 341382.3068 VDWAALS = 217236.8636 EELEC = -2802097.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 74107.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526884.5268 EKtot = 533320.0421 EPtot = -2060204.5688 BOND = 21818.1759 ANGLE = 58645.1415 DIHED = 77370.9750 1-4 NB = 25532.5184 1-4 EEL = 340895.8988 VDWAALS = 217717.7093 EELEC = -2802184.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 74108.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526878.0859 EKtot = 532907.1846 EPtot = -2059785.2706 BOND = 21932.7875 ANGLE = 58187.9955 DIHED = 77503.8637 1-4 NB = 25825.6314 1-4 EEL = 341233.0806 VDWAALS = 217707.3213 EELEC = -2802175.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 74109.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526879.6086 EKtot = 532638.9585 EPtot = -2059518.5670 BOND = 22285.7666 ANGLE = 58118.1037 DIHED = 77328.7859 1-4 NB = 25561.7473 1-4 EEL = 341253.3528 VDWAALS = 217550.3072 EELEC = -2801616.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 74110.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526883.4977 EKtot = 533030.7483 EPtot = -2059914.2460 BOND = 21869.2761 ANGLE = 58057.2397 DIHED = 77420.7054 1-4 NB = 25725.7591 1-4 EEL = 340942.1264 VDWAALS = 216802.4437 EELEC = -2800731.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 74111.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526878.7645 EKtot = 533135.4524 EPtot = -2060014.2169 BOND = 21716.9135 ANGLE = 58373.0993 DIHED = 77251.5648 1-4 NB = 25744.6647 1-4 EEL = 341235.1029 VDWAALS = 217959.3932 EELEC = -2802294.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 74112.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526885.6582 EKtot = 532713.2648 EPtot = -2059598.9230 BOND = 21918.3356 ANGLE = 58507.2823 DIHED = 77426.1195 1-4 NB = 25712.2505 1-4 EEL = 341131.7805 VDWAALS = 216281.1053 EELEC = -2800575.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 74113.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526881.2188 EKtot = 532640.5809 EPtot = -2059521.7996 BOND = 22008.5954 ANGLE = 58653.4301 DIHED = 77480.3124 1-4 NB = 25651.5140 1-4 EEL = 341238.0239 VDWAALS = 216049.6570 EELEC = -2800603.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 74114.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526888.3343 EKtot = 532480.1136 EPtot = -2059368.4479 BOND = 21991.3291 ANGLE = 58423.3899 DIHED = 77379.7086 1-4 NB = 25712.0922 1-4 EEL = 340766.5694 VDWAALS = 217497.6592 EELEC = -2801139.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 74115.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526887.1303 EKtot = 533257.7558 EPtot = -2060144.8861 BOND = 22342.3369 ANGLE = 58295.8937 DIHED = 77115.3562 1-4 NB = 25574.9461 1-4 EEL = 340888.3245 VDWAALS = 217790.5652 EELEC = -2802152.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 74116.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526886.1591 EKtot = 533088.5356 EPtot = -2059974.6946 BOND = 21976.2996 ANGLE = 58173.0612 DIHED = 77444.0878 1-4 NB = 25681.6069 1-4 EEL = 341190.1592 VDWAALS = 215984.0286 EELEC = -2800423.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 74117.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526877.2728 EKtot = 532346.2187 EPtot = -2059223.4915 BOND = 22160.3053 ANGLE = 58760.8696 DIHED = 77320.3997 1-4 NB = 25677.3408 1-4 EEL = 341086.4893 VDWAALS = 214953.8314 EELEC = -2799182.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 74118.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526884.6896 EKtot = 532886.2734 EPtot = -2059770.9630 BOND = 22125.5212 ANGLE = 58376.8063 DIHED = 77517.8401 1-4 NB = 25620.1710 1-4 EEL = 341219.0150 VDWAALS = 217163.8289 EELEC = -2801794.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 74119.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526888.9994 EKtot = 533424.3363 EPtot = -2060313.3357 BOND = 22190.3470 ANGLE = 58109.3864 DIHED = 77224.6897 1-4 NB = 25547.3771 1-4 EEL = 341292.7158 VDWAALS = 217039.0070 EELEC = -2801716.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 74120.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526882.9105 EKtot = 532860.5519 EPtot = -2059743.4624 BOND = 22288.3208 ANGLE = 58578.7154 DIHED = 77366.8327 1-4 NB = 25574.4758 1-4 EEL = 340768.0227 VDWAALS = 216877.0355 EELEC = -2801196.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 74121.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526887.8987 EKtot = 532502.1984 EPtot = -2059390.0971 BOND = 21986.9682 ANGLE = 58391.9407 DIHED = 77381.2084 1-4 NB = 25615.3517 1-4 EEL = 341160.4912 VDWAALS = 216510.6594 EELEC = -2800436.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 74122.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526891.5178 EKtot = 533840.3829 EPtot = -2060731.9007 BOND = 21981.5186 ANGLE = 58194.9069 DIHED = 77302.1731 1-4 NB = 25688.2160 1-4 EEL = 340906.2854 VDWAALS = 217068.7609 EELEC = -2801873.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 74123.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526884.3546 EKtot = 532743.9189 EPtot = -2059628.2735 BOND = 22239.0750 ANGLE = 58373.7007 DIHED = 77271.4226 1-4 NB = 25573.8726 1-4 EEL = 340831.6369 VDWAALS = 218669.1828 EELEC = -2802587.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 74124.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526887.5205 EKtot = 533276.2487 EPtot = -2060163.7692 BOND = 22045.9485 ANGLE = 58537.7781 DIHED = 77422.4767 1-4 NB = 25751.9875 1-4 EEL = 341388.2115 VDWAALS = 216744.8938 EELEC = -2802055.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 74125.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526884.4830 EKtot = 532041.4353 EPtot = -2058925.9183 BOND = 22166.2142 ANGLE = 58332.3323 DIHED = 77419.4037 1-4 NB = 25765.7282 1-4 EEL = 341284.1985 VDWAALS = 216391.9291 EELEC = -2800285.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 74126.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526886.1930 EKtot = 533331.9724 EPtot = -2060218.1654 BOND = 22039.0436 ANGLE = 58465.5437 DIHED = 77429.1768 1-4 NB = 25690.4838 1-4 EEL = 341061.9671 VDWAALS = 215706.1063 EELEC = -2800610.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 74127.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526883.5287 EKtot = 532907.1807 EPtot = -2059790.7094 BOND = 22072.8376 ANGLE = 58654.7426 DIHED = 77559.0052 1-4 NB = 25650.3650 1-4 EEL = 341093.7402 VDWAALS = 216960.9877 EELEC = -2801782.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 74128.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526884.2188 EKtot = 532054.4549 EPtot = -2058938.6738 BOND = 21959.5185 ANGLE = 58662.4328 DIHED = 77485.7366 1-4 NB = 25631.4060 1-4 EEL = 341177.4083 VDWAALS = 216492.0479 EELEC = -2800347.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 74129.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526881.2962 EKtot = 533367.1667 EPtot = -2060248.4630 BOND = 22100.8702 ANGLE = 58443.4487 DIHED = 77261.9348 1-4 NB = 25570.1635 1-4 EEL = 341224.9162 VDWAALS = 216394.9017 EELEC = -2801244.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 74130.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526883.0435 EKtot = 532482.3094 EPtot = -2059365.3529 BOND = 22095.6433 ANGLE = 58225.2264 DIHED = 77293.8024 1-4 NB = 25632.4020 1-4 EEL = 341221.8427 VDWAALS = 217774.2232 EELEC = -2801608.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 74131.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526880.4186 EKtot = 532798.3964 EPtot = -2059678.8150 BOND = 21981.1698 ANGLE = 58345.9902 DIHED = 77262.4590 1-4 NB = 25639.2759 1-4 EEL = 341154.5438 VDWAALS = 218267.0930 EELEC = -2802329.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 74132.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526883.1912 EKtot = 532507.6826 EPtot = -2059390.8738 BOND = 22153.5292 ANGLE = 58678.0506 DIHED = 77206.1467 1-4 NB = 25579.2410 1-4 EEL = 340791.7574 VDWAALS = 216650.3791 EELEC = -2800449.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 74133.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526885.4147 EKtot = 532647.1991 EPtot = -2059532.6138 BOND = 22021.7012 ANGLE = 58229.1096 DIHED = 77551.7517 1-4 NB = 25699.3368 1-4 EEL = 341395.4450 VDWAALS = 216983.9881 EELEC = -2801413.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 74134.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526888.2410 EKtot = 532980.1225 EPtot = -2059868.3635 BOND = 21869.1723 ANGLE = 58572.6251 DIHED = 77344.6946 1-4 NB = 25765.3101 1-4 EEL = 341070.4890 VDWAALS = 218511.6085 EELEC = -2803002.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 74135.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526883.6103 EKtot = 532914.6824 EPtot = -2059798.2927 BOND = 22142.8397 ANGLE = 58501.8244 DIHED = 77353.5421 1-4 NB = 25760.5743 1-4 EEL = 341173.1254 VDWAALS = 217722.2712 EELEC = -2802452.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 74136.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526886.9640 EKtot = 532860.3181 EPtot = -2059747.2821 BOND = 22061.4000 ANGLE = 58517.9909 DIHED = 77295.2254 1-4 NB = 25666.4842 1-4 EEL = 341046.8854 VDWAALS = 217045.2962 EELEC = -2801380.5642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 74137.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526879.7175 EKtot = 532824.7237 EPtot = -2059704.4412 BOND = 22054.1661 ANGLE = 58589.5740 DIHED = 77311.5384 1-4 NB = 25640.5936 1-4 EEL = 340971.3195 VDWAALS = 217563.3850 EELEC = -2801835.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 74138.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526887.1679 EKtot = 533238.0263 EPtot = -2060125.1942 BOND = 22114.8096 ANGLE = 58568.6070 DIHED = 77561.6387 1-4 NB = 25554.9600 1-4 EEL = 340958.9186 VDWAALS = 217960.8547 EELEC = -2802844.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 74139.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526887.5307 EKtot = 532859.5213 EPtot = -2059747.0520 BOND = 21964.0524 ANGLE = 58653.4487 DIHED = 77420.2887 1-4 NB = 25575.4025 1-4 EEL = 341076.1777 VDWAALS = 217432.0250 EELEC = -2801868.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 74140.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526885.3950 EKtot = 533170.1950 EPtot = -2060055.5901 BOND = 21847.9815 ANGLE = 58419.2802 DIHED = 77333.6711 1-4 NB = 25559.3115 1-4 EEL = 341183.6453 VDWAALS = 217279.1492 EELEC = -2801678.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 74141.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526886.0237 EKtot = 532414.1815 EPtot = -2059300.2053 BOND = 22161.1397 ANGLE = 58274.9136 DIHED = 77248.3198 1-4 NB = 25712.2523 1-4 EEL = 341427.6090 VDWAALS = 217343.5041 EELEC = -2801467.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 74142.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526885.9589 EKtot = 532528.7638 EPtot = -2059414.7227 BOND = 21977.5377 ANGLE = 58537.0109 DIHED = 77249.1431 1-4 NB = 25606.8326 1-4 EEL = 341004.4925 VDWAALS = 217676.8190 EELEC = -2801466.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 74143.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526883.5943 EKtot = 532272.2674 EPtot = -2059155.8617 BOND = 22003.2694 ANGLE = 58581.9980 DIHED = 77442.4123 1-4 NB = 25655.8159 1-4 EEL = 341137.2895 VDWAALS = 217001.6917 EELEC = -2800978.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 74144.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526879.1017 EKtot = 533164.1371 EPtot = -2060043.2388 BOND = 22067.7617 ANGLE = 58312.0739 DIHED = 77470.1336 1-4 NB = 25646.3999 1-4 EEL = 341043.9837 VDWAALS = 219039.4785 EELEC = -2803623.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 74145.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526885.2652 EKtot = 533405.3430 EPtot = -2060290.6082 BOND = 22056.2983 ANGLE = 58420.4191 DIHED = 77328.0413 1-4 NB = 25622.7252 1-4 EEL = 341077.2369 VDWAALS = 217210.9637 EELEC = -2802006.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 74146.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526878.5719 EKtot = 532562.4130 EPtot = -2059440.9849 BOND = 22256.5670 ANGLE = 58308.3853 DIHED = 77348.6834 1-4 NB = 25619.9936 1-4 EEL = 340971.5080 VDWAALS = 216316.2312 EELEC = -2800262.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 74147.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526878.5053 EKtot = 532278.5903 EPtot = -2059157.0956 BOND = 22191.1092 ANGLE = 58840.9446 DIHED = 77393.5874 1-4 NB = 25651.5336 1-4 EEL = 340916.3362 VDWAALS = 217131.0884 EELEC = -2801281.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 74148.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526881.8472 EKtot = 533590.8691 EPtot = -2060472.7162 BOND = 21923.0244 ANGLE = 58640.9231 DIHED = 77413.7942 1-4 NB = 25658.8139 1-4 EEL = 340966.4933 VDWAALS = 217675.0172 EELEC = -2802750.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 74149.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526886.3247 EKtot = 533387.4383 EPtot = -2060273.7630 BOND = 21763.9873 ANGLE = 58283.4331 DIHED = 77353.6528 1-4 NB = 25803.0399 1-4 EEL = 341231.1380 VDWAALS = 217492.1580 EELEC = -2802201.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 74150.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526880.5252 EKtot = 532069.9023 EPtot = -2058950.4276 BOND = 22111.6581 ANGLE = 58357.8305 DIHED = 77286.8538 1-4 NB = 25706.3259 1-4 EEL = 341192.2158 VDWAALS = 217711.3534 EELEC = -2801316.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 74151.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526878.7549 EKtot = 532675.1369 EPtot = -2059553.8917 BOND = 22263.5565 ANGLE = 58556.3100 DIHED = 77359.8130 1-4 NB = 25668.6938 1-4 EEL = 341007.6651 VDWAALS = 216995.8953 EELEC = -2801405.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 74152.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526881.8738 EKtot = 533253.8382 EPtot = -2060135.7121 BOND = 22076.3229 ANGLE = 57978.1376 DIHED = 77514.7920 1-4 NB = 25712.1088 1-4 EEL = 341432.7251 VDWAALS = 218002.6026 EELEC = -2802852.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 74153.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526877.0804 EKtot = 533450.9135 EPtot = -2060327.9939 BOND = 22073.5186 ANGLE = 58441.1380 DIHED = 77488.6459 1-4 NB = 25703.7025 1-4 EEL = 341295.8923 VDWAALS = 218316.5050 EELEC = -2803647.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 74154.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526881.5514 EKtot = 533470.6705 EPtot = -2060352.2219 BOND = 21981.7635 ANGLE = 58142.3060 DIHED = 77311.7543 1-4 NB = 25634.0988 1-4 EEL = 341312.8811 VDWAALS = 217732.7585 EELEC = -2802467.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 74155.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526878.4637 EKtot = 533065.0444 EPtot = -2059943.5082 BOND = 21830.7194 ANGLE = 58533.1553 DIHED = 77323.5115 1-4 NB = 25640.2018 1-4 EEL = 340966.7926 VDWAALS = 217556.6440 EELEC = -2801794.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 74156.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526875.1488 EKtot = 532719.7499 EPtot = -2059594.8987 BOND = 22122.8198 ANGLE = 58614.5121 DIHED = 77303.0430 1-4 NB = 25603.3792 1-4 EEL = 341208.5099 VDWAALS = 216591.4562 EELEC = -2801038.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 74157.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526880.6547 EKtot = 532797.4952 EPtot = -2059678.1500 BOND = 21920.2886 ANGLE = 58526.7251 DIHED = 77530.6191 1-4 NB = 25609.3161 1-4 EEL = 341102.8185 VDWAALS = 217539.1489 EELEC = -2801907.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 74158.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526884.2335 EKtot = 532251.3050 EPtot = -2059135.5385 BOND = 22067.5315 ANGLE = 58299.8256 DIHED = 77580.3481 1-4 NB = 25691.6661 1-4 EEL = 341069.5387 VDWAALS = 217398.1420 EELEC = -2801242.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 74159.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526886.5483 EKtot = 533041.8211 EPtot = -2059928.3694 BOND = 21986.0274 ANGLE = 58333.3662 DIHED = 77334.4504 1-4 NB = 25880.3748 1-4 EEL = 341397.3436 VDWAALS = 216457.4692 EELEC = -2801317.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 74160.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526876.1374 EKtot = 532183.7042 EPtot = -2059059.8416 BOND = 22081.0572 ANGLE = 58441.0962 DIHED = 77364.0239 1-4 NB = 25738.6306 1-4 EEL = 341151.4868 VDWAALS = 216163.0407 EELEC = -2799999.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 74161.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526881.4119 EKtot = 533345.9800 EPtot = -2060227.3919 BOND = 22056.4946 ANGLE = 58745.8512 DIHED = 77503.6808 1-4 NB = 25737.4081 1-4 EEL = 340832.4784 VDWAALS = 217702.2476 EELEC = -2802805.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 74162.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526877.7486 EKtot = 532517.7371 EPtot = -2059395.4857 BOND = 22104.8538 ANGLE = 58496.2264 DIHED = 77438.1766 1-4 NB = 25701.3482 1-4 EEL = 341126.0201 VDWAALS = 217994.9536 EELEC = -2802257.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 74163.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526882.4790 EKtot = 532673.6257 EPtot = -2059556.1047 BOND = 22025.1988 ANGLE = 58780.5578 DIHED = 77504.2632 1-4 NB = 25619.2833 1-4 EEL = 340966.9762 VDWAALS = 217794.8900 EELEC = -2802247.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 74164.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526880.9071 EKtot = 532543.5365 EPtot = -2059424.4436 BOND = 22039.6033 ANGLE = 58857.6259 DIHED = 77492.7116 1-4 NB = 25745.2178 1-4 EEL = 340940.6234 VDWAALS = 216971.5197 EELEC = -2801471.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 74165.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526877.4507 EKtot = 532181.3917 EPtot = -2059058.8424 BOND = 22177.6710 ANGLE = 58752.7559 DIHED = 77412.7036 1-4 NB = 25755.5015 1-4 EEL = 341037.8069 VDWAALS = 217402.3555 EELEC = -2801597.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 74166.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526881.8038 EKtot = 533291.2185 EPtot = -2060173.0222 BOND = 22073.9249 ANGLE = 58350.0837 DIHED = 77531.8246 1-4 NB = 25694.7589 1-4 EEL = 341213.3601 VDWAALS = 217664.7194 EELEC = -2802701.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 74167.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526879.5892 EKtot = 532217.8022 EPtot = -2059097.3914 BOND = 22070.1310 ANGLE = 58491.6072 DIHED = 77511.1864 1-4 NB = 25726.9727 1-4 EEL = 341072.7025 VDWAALS = 217986.9681 EELEC = -2801956.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 74168.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1526880.2248 EKtot = 531922.6368 EPtot = -2058802.8616 BOND = 22162.1191 ANGLE = 58339.8599 DIHED = 77517.9684 1-4 NB = 25704.7111 1-4 EEL = 340986.2110 VDWAALS = 217396.9829 EELEC = -2800910.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 74169.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526879.0959 EKtot = 532556.0515 EPtot = -2059435.1474 BOND = 22368.4311 ANGLE = 58621.1322 DIHED = 77393.3292 1-4 NB = 25665.9513 1-4 EEL = 340980.5549 VDWAALS = 215616.2316 EELEC = -2800080.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 74170.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526879.4995 EKtot = 533123.0396 EPtot = -2060002.5390 BOND = 22152.6129 ANGLE = 58452.8880 DIHED = 77365.9662 1-4 NB = 25658.0244 1-4 EEL = 340895.2699 VDWAALS = 216335.2739 EELEC = -2800862.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 74171.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526885.3885 EKtot = 532853.8183 EPtot = -2059739.2068 BOND = 22149.8824 ANGLE = 58367.6383 DIHED = 77307.7529 1-4 NB = 25640.5669 1-4 EEL = 340795.1664 VDWAALS = 217607.2346 EELEC = -2801607.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 74172.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526884.5941 EKtot = 532896.4334 EPtot = -2059781.0275 BOND = 22066.7346 ANGLE = 58245.9282 DIHED = 77300.7302 1-4 NB = 25687.8468 1-4 EEL = 341079.6458 VDWAALS = 217676.9084 EELEC = -2801838.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 74173.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526882.5096 EKtot = 533660.4054 EPtot = -2060542.9150 BOND = 21856.7691 ANGLE = 58463.7265 DIHED = 77330.9440 1-4 NB = 25613.0227 1-4 EEL = 341002.0817 VDWAALS = 216384.7969 EELEC = -2801194.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 74174.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526876.3045 EKtot = 532103.9981 EPtot = -2058980.3025 BOND = 22156.3863 ANGLE = 58500.4562 DIHED = 77262.6209 1-4 NB = 25700.1665 1-4 EEL = 341200.1318 VDWAALS = 216544.2802 EELEC = -2800344.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 74175.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526881.9882 EKtot = 532931.5040 EPtot = -2059813.4923 BOND = 21804.0825 ANGLE = 58413.0362 DIHED = 77378.3662 1-4 NB = 25863.3983 1-4 EEL = 341445.4667 VDWAALS = 217310.8404 EELEC = -2802028.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 74176.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526879.9910 EKtot = 532927.0771 EPtot = -2059807.0681 BOND = 21999.2333 ANGLE = 58410.1239 DIHED = 77457.8244 1-4 NB = 25606.3687 1-4 EEL = 341063.2166 VDWAALS = 217526.9526 EELEC = -2801870.7876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 74177.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526878.7888 EKtot = 532829.1381 EPtot = -2059707.9269 BOND = 22129.9539 ANGLE = 58444.1834 DIHED = 77439.5979 1-4 NB = 25567.0996 1-4 EEL = 341111.5900 VDWAALS = 218451.1959 EELEC = -2802851.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 74178.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526881.5028 EKtot = 533147.2796 EPtot = -2060028.7824 BOND = 22286.1362 ANGLE = 58364.8760 DIHED = 77403.7978 1-4 NB = 25563.8859 1-4 EEL = 341000.1062 VDWAALS = 218355.5175 EELEC = -2803003.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 74179.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526884.8255 EKtot = 533026.7290 EPtot = -2059911.5545 BOND = 21947.1448 ANGLE = 58227.3084 DIHED = 77411.1271 1-4 NB = 25649.4061 1-4 EEL = 341033.7327 VDWAALS = 216639.4229 EELEC = -2800819.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 74180.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526872.8573 EKtot = 532060.2535 EPtot = -2058933.1108 BOND = 22163.6542 ANGLE = 58727.8348 DIHED = 77345.7230 1-4 NB = 25611.1322 1-4 EEL = 340671.1998 VDWAALS = 216906.8468 EELEC = -2800359.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 74181.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526878.0167 EKtot = 532418.6634 EPtot = -2059296.6800 BOND = 22200.5594 ANGLE = 58383.7000 DIHED = 77469.6847 1-4 NB = 25674.1341 1-4 EEL = 340769.8779 VDWAALS = 218843.0826 EELEC = -2802637.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 74182.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526876.4347 EKtot = 532649.2514 EPtot = -2059525.6861 BOND = 21929.5891 ANGLE = 58987.7285 DIHED = 77414.6232 1-4 NB = 25591.9015 1-4 EEL = 340983.2806 VDWAALS = 217164.5276 EELEC = -2801597.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 74183.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526877.3632 EKtot = 533112.1896 EPtot = -2059989.5527 BOND = 21989.6590 ANGLE = 58407.2976 DIHED = 77458.4383 1-4 NB = 25803.5999 1-4 EEL = 341563.7575 VDWAALS = 217107.0661 EELEC = -2802319.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 74184.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526887.5450 EKtot = 533423.5597 EPtot = -2060311.1046 BOND = 21944.7903 ANGLE = 58205.2640 DIHED = 77432.6325 1-4 NB = 25616.4184 1-4 EEL = 341228.4309 VDWAALS = 216358.9505 EELEC = -2801097.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 74185.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526879.9727 EKtot = 533583.7222 EPtot = -2060463.6949 BOND = 22074.8149 ANGLE = 58336.2935 DIHED = 77409.0171 1-4 NB = 25629.1798 1-4 EEL = 341105.8537 VDWAALS = 217444.4493 EELEC = -2802463.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 74186.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526875.9982 EKtot = 533022.2899 EPtot = -2059898.2881 BOND = 22049.8773 ANGLE = 58356.7025 DIHED = 77244.6049 1-4 NB = 25592.5264 1-4 EEL = 341039.7680 VDWAALS = 217363.7249 EELEC = -2801545.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 74187.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526878.0957 EKtot = 533280.8594 EPtot = -2060158.9551 BOND = 22008.3334 ANGLE = 58566.5350 DIHED = 77324.2404 1-4 NB = 25598.4977 1-4 EEL = 341049.1295 VDWAALS = 217425.7110 EELEC = -2802131.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 74188.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526878.2880 EKtot = 533095.0582 EPtot = -2059973.3462 BOND = 22157.6756 ANGLE = 58768.7779 DIHED = 77565.2635 1-4 NB = 25581.1999 1-4 EEL = 340792.4794 VDWAALS = 217695.4770 EELEC = -2802534.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 74189.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526882.8678 EKtot = 532676.4740 EPtot = -2059559.3418 BOND = 21756.5794 ANGLE = 58648.0299 DIHED = 77557.1289 1-4 NB = 25542.7701 1-4 EEL = 341139.8558 VDWAALS = 216396.1890 EELEC = -2800599.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 74190.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526882.0767 EKtot = 533482.4934 EPtot = -2060364.5701 BOND = 21892.5161 ANGLE = 58350.6179 DIHED = 77402.3082 1-4 NB = 25640.5923 1-4 EEL = 341108.3145 VDWAALS = 217352.6529 EELEC = -2802111.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 74191.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526879.8314 EKtot = 532847.7190 EPtot = -2059727.5505 BOND = 22067.1294 ANGLE = 58513.6619 DIHED = 77480.5648 1-4 NB = 25749.6117 1-4 EEL = 340870.4452 VDWAALS = 217275.0603 EELEC = -2801684.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 74192.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526880.3932 EKtot = 532237.5556 EPtot = -2059117.9488 BOND = 22053.9215 ANGLE = 58582.3266 DIHED = 77368.9321 1-4 NB = 25670.5083 1-4 EEL = 341205.3520 VDWAALS = 215945.2741 EELEC = -2799944.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 74193.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526885.5086 EKtot = 533195.0113 EPtot = -2060080.5199 BOND = 22183.6919 ANGLE = 58281.4772 DIHED = 77476.2695 1-4 NB = 25650.1678 1-4 EEL = 340963.5338 VDWAALS = 218075.5400 EELEC = -2802711.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 74194.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526881.0047 EKtot = 532840.5987 EPtot = -2059721.6034 BOND = 22141.3298 ANGLE = 58463.6519 DIHED = 77336.9753 1-4 NB = 25699.4148 1-4 EEL = 341240.5091 VDWAALS = 217091.7987 EELEC = -2801695.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 74195.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526875.7071 EKtot = 532111.3952 EPtot = -2058987.1023 BOND = 22001.7569 ANGLE = 58262.0542 DIHED = 77359.5404 1-4 NB = 25768.6320 1-4 EEL = 341231.5113 VDWAALS = 216453.3439 EELEC = -2800063.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 74196.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526880.4953 EKtot = 533151.8766 EPtot = -2060032.3719 BOND = 22056.9967 ANGLE = 58261.8004 DIHED = 77366.5347 1-4 NB = 25662.4005 1-4 EEL = 341260.3956 VDWAALS = 217459.2905 EELEC = -2802099.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 74197.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526880.6515 EKtot = 533671.8252 EPtot = -2060552.4767 BOND = 22041.8552 ANGLE = 58463.2008 DIHED = 77384.9116 1-4 NB = 25514.8488 1-4 EEL = 340851.0572 VDWAALS = 217012.0471 EELEC = -2801820.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 74198.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526872.1076 EKtot = 531938.8611 EPtot = -2058810.9688 BOND = 21972.0999 ANGLE = 58516.9620 DIHED = 77686.3131 1-4 NB = 25657.6309 1-4 EEL = 341161.1278 VDWAALS = 216693.6118 EELEC = -2800498.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 74199.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526878.7224 EKtot = 533407.1033 EPtot = -2060285.8257 BOND = 22123.1043 ANGLE = 58299.5710 DIHED = 77375.5288 1-4 NB = 25735.6801 1-4 EEL = 341512.2101 VDWAALS = 216831.3101 EELEC = -2802163.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 74200.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526880.1509 EKtot = 533222.3334 EPtot = -2060102.4843 BOND = 22138.7692 ANGLE = 58332.8597 DIHED = 77422.1576 1-4 NB = 25707.3795 1-4 EEL = 341399.0486 VDWAALS = 217200.0940 EELEC = -2802302.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 74201.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526883.8069 EKtot = 533719.7744 EPtot = -2060603.5813 BOND = 22237.8943 ANGLE = 58255.3500 DIHED = 77451.3359 1-4 NB = 25776.0667 1-4 EEL = 341397.8466 VDWAALS = 217233.0599 EELEC = -2802955.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 74202.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526880.3747 EKtot = 533183.0965 EPtot = -2060063.4712 BOND = 22075.4913 ANGLE = 58512.2499 DIHED = 77495.1871 1-4 NB = 25714.1581 1-4 EEL = 341078.1591 VDWAALS = 218118.5560 EELEC = -2803057.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 74203.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526891.0845 EKtot = 533252.6124 EPtot = -2060143.6969 BOND = 22060.8560 ANGLE = 58377.6628 DIHED = 77412.7044 1-4 NB = 25708.4849 1-4 EEL = 341210.0465 VDWAALS = 217270.2821 EELEC = -2802183.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 74204.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526881.4932 EKtot = 532826.4967 EPtot = -2059707.9899 BOND = 22128.7913 ANGLE = 58683.3355 DIHED = 77404.8984 1-4 NB = 25581.9935 1-4 EEL = 341231.0360 VDWAALS = 217349.1394 EELEC = -2802087.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 74205.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526887.6481 EKtot = 533039.2145 EPtot = -2059926.8626 BOND = 21977.5670 ANGLE = 58478.9033 DIHED = 77378.9513 1-4 NB = 25607.8310 1-4 EEL = 341148.2416 VDWAALS = 217839.9218 EELEC = -2802358.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 74206.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526886.0421 EKtot = 533425.1268 EPtot = -2060311.1690 BOND = 21968.3986 ANGLE = 58634.1030 DIHED = 77362.5437 1-4 NB = 25793.5358 1-4 EEL = 341143.6396 VDWAALS = 217329.4826 EELEC = -2802542.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 74207.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526876.2476 EKtot = 532385.1259 EPtot = -2059261.3736 BOND = 22158.9339 ANGLE = 58622.0149 DIHED = 77452.5228 1-4 NB = 25669.1908 1-4 EEL = 341309.1945 VDWAALS = 216767.6688 EELEC = -2801240.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 74208.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526881.4442 EKtot = 533641.5868 EPtot = -2060523.0311 BOND = 22140.7411 ANGLE = 58530.2407 DIHED = 77404.8197 1-4 NB = 25708.3729 1-4 EEL = 341245.2649 VDWAALS = 217352.7564 EELEC = -2802905.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 74209.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526884.2381 EKtot = 532948.5755 EPtot = -2059832.8136 BOND = 22041.7220 ANGLE = 58264.8964 DIHED = 77330.3408 1-4 NB = 25809.3615 1-4 EEL = 341112.9847 VDWAALS = 214514.2196 EELEC = -2798906.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 74210.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526876.0681 EKtot = 532385.9165 EPtot = -2059261.9846 BOND = 21781.4319 ANGLE = 58703.0102 DIHED = 77530.0693 1-4 NB = 25788.9157 1-4 EEL = 341190.1327 VDWAALS = 217287.7564 EELEC = -2801543.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 74211.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526882.6736 EKtot = 532585.5517 EPtot = -2059468.2253 BOND = 22154.3665 ANGLE = 58651.1032 DIHED = 77439.5006 1-4 NB = 25689.3241 1-4 EEL = 341253.6549 VDWAALS = 217140.2167 EELEC = -2801796.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 74212.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526874.9890 EKtot = 532613.9321 EPtot = -2059488.9211 BOND = 21900.7284 ANGLE = 58683.9648 DIHED = 77442.4008 1-4 NB = 25859.4155 1-4 EEL = 341059.7773 VDWAALS = 216388.5263 EELEC = -2800823.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 74213.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526880.3777 EKtot = 532778.5168 EPtot = -2059658.8946 BOND = 22170.6451 ANGLE = 58459.1691 DIHED = 77379.0183 1-4 NB = 25692.6079 1-4 EEL = 341267.6428 VDWAALS = 216191.7390 EELEC = -2800819.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 74214.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526882.8437 EKtot = 532566.1761 EPtot = -2059449.0198 BOND = 22148.4704 ANGLE = 58359.7840 DIHED = 77512.4522 1-4 NB = 25656.9858 1-4 EEL = 341256.4777 VDWAALS = 217164.1055 EELEC = -2801547.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 74215.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526877.1590 EKtot = 532536.9967 EPtot = -2059414.1557 BOND = 22058.3683 ANGLE = 58449.1156 DIHED = 77401.1402 1-4 NB = 25661.5040 1-4 EEL = 341153.1721 VDWAALS = 216051.8625 EELEC = -2800189.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 74216.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526876.1408 EKtot = 533659.0946 EPtot = -2060535.2354 BOND = 22159.4269 ANGLE = 58564.1563 DIHED = 77402.2088 1-4 NB = 25549.6883 1-4 EEL = 341075.4377 VDWAALS = 217535.6126 EELEC = -2802821.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 74217.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526875.7794 EKtot = 532344.4275 EPtot = -2059220.2068 BOND = 21927.9596 ANGLE = 58693.6693 DIHED = 77429.1091 1-4 NB = 25656.3305 1-4 EEL = 341034.2744 VDWAALS = 216426.8928 EELEC = -2800388.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 74218.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526875.7797 EKtot = 532560.3214 EPtot = -2059436.1011 BOND = 22126.9347 ANGLE = 58523.2913 DIHED = 77264.5579 1-4 NB = 25674.0560 1-4 EEL = 341303.2170 VDWAALS = 216844.2841 EELEC = -2801172.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 74219.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526874.5777 EKtot = 533253.5298 EPtot = -2060128.1075 BOND = 21837.5225 ANGLE = 58513.6841 DIHED = 77518.7422 1-4 NB = 25658.6591 1-4 EEL = 341434.4985 VDWAALS = 217810.9920 EELEC = -2802902.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 74220.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526874.6072 EKtot = 532938.5401 EPtot = -2059813.1473 BOND = 22022.0487 ANGLE = 58348.8783 DIHED = 77590.3262 1-4 NB = 25561.1139 1-4 EEL = 341372.1918 VDWAALS = 217257.0789 EELEC = -2801964.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 74221.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526881.6879 EKtot = 534064.7143 EPtot = -2060946.4022 BOND = 22066.7782 ANGLE = 58421.6348 DIHED = 77572.0293 1-4 NB = 25721.7540 1-4 EEL = 341113.9125 VDWAALS = 215614.6775 EELEC = -2801457.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 74222.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526883.0152 EKtot = 533231.6543 EPtot = -2060114.6695 BOND = 21856.3435 ANGLE = 58649.7217 DIHED = 77459.3826 1-4 NB = 25585.7711 1-4 EEL = 341176.5320 VDWAALS = 216795.5147 EELEC = -2801637.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 74223.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526881.3465 EKtot = 533792.4485 EPtot = -2060673.7950 BOND = 22084.3079 ANGLE = 58496.3231 DIHED = 77609.5264 1-4 NB = 25664.7442 1-4 EEL = 341410.8958 VDWAALS = 217048.5966 EELEC = -2802988.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 74224.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526883.8814 EKtot = 532778.5243 EPtot = -2059662.4057 BOND = 21900.2703 ANGLE = 58647.5844 DIHED = 77336.5728 1-4 NB = 25657.0192 1-4 EEL = 341195.9896 VDWAALS = 216553.4732 EELEC = -2800953.3152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 74225.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1526876.6802 EKtot = 531947.7534 EPtot = -2058824.4336 BOND = 21989.8845 ANGLE = 58701.4802 DIHED = 77476.1718 1-4 NB = 25673.7274 1-4 EEL = 341353.5091 VDWAALS = 217476.3205 EELEC = -2801495.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 74226.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526881.0033 EKtot = 532794.4092 EPtot = -2059675.4125 BOND = 22116.5563 ANGLE = 58397.0441 DIHED = 77565.5067 1-4 NB = 25751.5383 1-4 EEL = 341316.1748 VDWAALS = 216666.7790 EELEC = -2801489.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 74227.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526887.2226 EKtot = 533583.1316 EPtot = -2060470.3543 BOND = 22037.6193 ANGLE = 58367.0492 DIHED = 77581.4727 1-4 NB = 25751.1190 1-4 EEL = 341334.2560 VDWAALS = 216748.2782 EELEC = -2802290.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 74228.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526879.2213 EKtot = 532647.5461 EPtot = -2059526.7675 BOND = 22137.6830 ANGLE = 58552.4740 DIHED = 77459.9202 1-4 NB = 25618.7902 1-4 EEL = 341208.7117 VDWAALS = 218385.5267 EELEC = -2802889.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 74229.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526874.5792 EKtot = 532996.1402 EPtot = -2059870.7194 BOND = 21964.8336 ANGLE = 58859.7748 DIHED = 77631.7678 1-4 NB = 25690.6757 1-4 EEL = 341136.3802 VDWAALS = 217195.9715 EELEC = -2802350.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 74230.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526885.3835 EKtot = 532920.8810 EPtot = -2059806.2645 BOND = 22067.5711 ANGLE = 58375.7050 DIHED = 77544.8219 1-4 NB = 25670.3742 1-4 EEL = 341331.5028 VDWAALS = 216558.5902 EELEC = -2801354.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 74231.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526875.8894 EKtot = 532601.6524 EPtot = -2059477.5418 BOND = 22149.6454 ANGLE = 58495.3533 DIHED = 77440.3837 1-4 NB = 25597.2073 1-4 EEL = 341183.5121 VDWAALS = 216503.0157 EELEC = -2800846.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 74232.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526877.1390 EKtot = 534005.4417 EPtot = -2060882.5806 BOND = 22028.3269 ANGLE = 58369.6887 DIHED = 77531.0789 1-4 NB = 25663.4582 1-4 EEL = 340993.2377 VDWAALS = 217070.4171 EELEC = -2802538.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 74233.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526876.9510 EKtot = 532453.9098 EPtot = -2059330.8608 BOND = 21974.7027 ANGLE = 58582.0916 DIHED = 77621.7440 1-4 NB = 25505.9741 1-4 EEL = 341042.0750 VDWAALS = 216804.3192 EELEC = -2800861.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 74234.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526877.7129 EKtot = 532927.7100 EPtot = -2059805.4229 BOND = 22067.4338 ANGLE = 58431.8333 DIHED = 77389.2675 1-4 NB = 25574.2551 1-4 EEL = 340941.9490 VDWAALS = 216540.9852 EELEC = -2800751.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 74235.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526881.4361 EKtot = 533042.4727 EPtot = -2059923.9088 BOND = 22261.4920 ANGLE = 58381.1828 DIHED = 77440.9403 1-4 NB = 25539.2349 1-4 EEL = 341000.3627 VDWAALS = 217042.7410 EELEC = -2801589.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 74236.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526880.5944 EKtot = 532555.4575 EPtot = -2059436.0519 BOND = 21984.4650 ANGLE = 58331.3961 DIHED = 77549.5391 1-4 NB = 25720.7542 1-4 EEL = 341112.6461 VDWAALS = 217540.6866 EELEC = -2801675.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 74237.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526881.1752 EKtot = 533512.9480 EPtot = -2060394.1232 BOND = 22284.3763 ANGLE = 58527.0231 DIHED = 77488.3548 1-4 NB = 25690.1031 1-4 EEL = 341221.7021 VDWAALS = 218604.5225 EELEC = -2804210.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 74238.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526876.3051 EKtot = 533157.2932 EPtot = -2060033.5984 BOND = 21957.6951 ANGLE = 58312.1086 DIHED = 77452.9681 1-4 NB = 25647.7160 1-4 EEL = 340976.3330 VDWAALS = 217932.3107 EELEC = -2802312.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 74239.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526874.5298 EKtot = 532742.9332 EPtot = -2059617.4631 BOND = 22092.4575 ANGLE = 58379.2851 DIHED = 77329.7117 1-4 NB = 25618.5417 1-4 EEL = 341172.6934 VDWAALS = 216882.9249 EELEC = -2801093.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 74240.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526873.1498 EKtot = 532608.7856 EPtot = -2059481.9354 BOND = 22035.9167 ANGLE = 58085.2193 DIHED = 77315.6203 1-4 NB = 25767.5997 1-4 EEL = 341165.8659 VDWAALS = 217333.5151 EELEC = -2801185.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 74241.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526875.8972 EKtot = 532391.2369 EPtot = -2059267.1341 BOND = 22171.0763 ANGLE = 58653.1013 DIHED = 77418.6611 1-4 NB = 25684.4938 1-4 EEL = 340777.8711 VDWAALS = 217457.4347 EELEC = -2801429.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 74242.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526873.9540 EKtot = 532550.3510 EPtot = -2059424.3051 BOND = 22204.4829 ANGLE = 58341.5069 DIHED = 77613.8674 1-4 NB = 25718.6179 1-4 EEL = 341002.1701 VDWAALS = 217739.9939 EELEC = -2802044.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 74243.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526876.6543 EKtot = 533245.3310 EPtot = -2060121.9853 BOND = 22279.5881 ANGLE = 58266.8504 DIHED = 77184.4265 1-4 NB = 25698.6198 1-4 EEL = 341169.6681 VDWAALS = 216464.9464 EELEC = -2801186.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 74244.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526877.9926 EKtot = 532809.8876 EPtot = -2059687.8802 BOND = 22032.5652 ANGLE = 58522.4730 DIHED = 77323.9612 1-4 NB = 25623.9450 1-4 EEL = 341139.8542 VDWAALS = 217336.2430 EELEC = -2801666.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 74245.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526881.3155 EKtot = 532320.0784 EPtot = -2059201.3939 BOND = 22117.7248 ANGLE = 58328.1814 DIHED = 77385.5142 1-4 NB = 25652.8454 1-4 EEL = 341070.5489 VDWAALS = 217149.2102 EELEC = -2800905.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 74246.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526877.3752 EKtot = 533295.7366 EPtot = -2060173.1118 BOND = 22081.4685 ANGLE = 58083.6015 DIHED = 77289.9492 1-4 NB = 25594.4529 1-4 EEL = 341115.9189 VDWAALS = 218198.4661 EELEC = -2802536.9690 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) = 74247.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526873.2800 EKtot = 532848.3822 EPtot = -2059721.6621 BOND = 22071.5498 ANGLE = 58360.8647 DIHED = 77474.4463 1-4 NB = 25711.8204 1-4 EEL = 341158.1192 VDWAALS = 216630.9366 EELEC = -2801129.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 74248.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526877.4293 EKtot = 533218.3718 EPtot = -2060095.8011 BOND = 22152.1200 ANGLE = 58272.3985 DIHED = 77518.1585 1-4 NB = 25549.8111 1-4 EEL = 340696.7128 VDWAALS = 216742.3807 EELEC = -2801027.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 74249.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526879.6310 EKtot = 533176.6492 EPtot = -2060056.2802 BOND = 21966.3726 ANGLE = 58651.4025 DIHED = 77556.8808 1-4 NB = 25734.3364 1-4 EEL = 341111.5219 VDWAALS = 217331.9142 EELEC = -2802408.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 74250.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526878.4178 EKtot = 533328.2184 EPtot = -2060206.6362 BOND = 22194.0992 ANGLE = 58543.3149 DIHED = 77307.4144 1-4 NB = 25714.4431 1-4 EEL = 341239.0601 VDWAALS = 215913.7076 EELEC = -2801118.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 74251.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526876.5494 EKtot = 533465.3333 EPtot = -2060341.8827 BOND = 22157.6371 ANGLE = 58428.6043 DIHED = 77451.9452 1-4 NB = 25660.9774 1-4 EEL = 341191.0509 VDWAALS = 217303.1945 EELEC = -2802535.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 74252.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526875.4385 EKtot = 532997.8103 EPtot = -2059873.2487 BOND = 21952.0754 ANGLE = 58228.6937 DIHED = 77475.8913 1-4 NB = 25812.0408 1-4 EEL = 341216.8482 VDWAALS = 217307.2193 EELEC = -2801866.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 74253.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526877.9778 EKtot = 533729.6498 EPtot = -2060607.6275 BOND = 22206.9684 ANGLE = 58626.9222 DIHED = 77289.1821 1-4 NB = 25577.6873 1-4 EEL = 341004.7067 VDWAALS = 216534.8374 EELEC = -2801847.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 74254.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526874.1142 EKtot = 533010.8380 EPtot = -2059884.9522 BOND = 22142.9139 ANGLE = 59030.9338 DIHED = 77370.7553 1-4 NB = 25538.2684 1-4 EEL = 340855.5490 VDWAALS = 216565.0451 EELEC = -2801388.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 74255.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526878.8616 EKtot = 533269.5272 EPtot = -2060148.3888 BOND = 22000.9962 ANGLE = 58324.3644 DIHED = 77432.9022 1-4 NB = 25728.0645 1-4 EEL = 341159.4222 VDWAALS = 216893.2348 EELEC = -2801687.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 74256.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526882.9172 EKtot = 533257.8237 EPtot = -2060140.7408 BOND = 22031.7141 ANGLE = 58891.8386 DIHED = 77373.9835 1-4 NB = 25611.4796 1-4 EEL = 340906.9125 VDWAALS = 218159.6139 EELEC = -2803116.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 74257.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526875.0603 EKtot = 532886.9598 EPtot = -2059762.0201 BOND = 22318.4867 ANGLE = 58748.4594 DIHED = 77381.1873 1-4 NB = 25607.4119 1-4 EEL = 341001.4924 VDWAALS = 216601.2250 EELEC = -2801420.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 74258.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526878.8092 EKtot = 532333.0972 EPtot = -2059211.9064 BOND = 22191.7612 ANGLE = 58625.9652 DIHED = 77172.8207 1-4 NB = 25658.5858 1-4 EEL = 341057.2591 VDWAALS = 216406.4288 EELEC = -2800324.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 74259.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526881.8158 EKtot = 533276.7747 EPtot = -2060158.5904 BOND = 22243.7088 ANGLE = 58663.7036 DIHED = 77375.9108 1-4 NB = 25696.1322 1-4 EEL = 341207.4343 VDWAALS = 217391.3091 EELEC = -2802736.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 74260.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526874.6423 EKtot = 532385.3037 EPtot = -2059259.9460 BOND = 22108.1306 ANGLE = 58840.3637 DIHED = 77348.8774 1-4 NB = 25728.4892 1-4 EEL = 340981.6995 VDWAALS = 217630.6883 EELEC = -2801898.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 74261.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526876.2526 EKtot = 532735.9998 EPtot = -2059612.2524 BOND = 21987.1354 ANGLE = 58337.5617 DIHED = 77298.8382 1-4 NB = 25707.4821 1-4 EEL = 341120.7493 VDWAALS = 218242.2697 EELEC = -2802306.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 74262.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526878.0012 EKtot = 532415.0094 EPtot = -2059293.0106 BOND = 21984.7457 ANGLE = 58028.4064 DIHED = 77539.3145 1-4 NB = 25672.6131 1-4 EEL = 341022.4946 VDWAALS = 217591.9538 EELEC = -2801132.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 74263.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526873.8136 EKtot = 533179.8081 EPtot = -2060053.6217 BOND = 21996.0214 ANGLE = 58556.5890 DIHED = 77316.4925 1-4 NB = 25655.7784 1-4 EEL = 341083.6143 VDWAALS = 217451.7703 EELEC = -2802113.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 74264.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526876.4530 EKtot = 533141.5151 EPtot = -2060017.9681 BOND = 22088.9346 ANGLE = 58183.9387 DIHED = 77492.0517 1-4 NB = 25760.9168 1-4 EEL = 340833.3130 VDWAALS = 217517.6717 EELEC = -2801894.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 74265.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526879.2980 EKtot = 533711.2513 EPtot = -2060590.5493 BOND = 22067.0810 ANGLE = 58198.2611 DIHED = 77375.9790 1-4 NB = 25738.3353 1-4 EEL = 340982.3377 VDWAALS = 216678.6036 EELEC = -2801631.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 74266.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526882.1524 EKtot = 533841.3533 EPtot = -2060723.5057 BOND = 21865.2743 ANGLE = 58400.8496 DIHED = 77322.6211 1-4 NB = 25659.7844 1-4 EEL = 341310.3699 VDWAALS = 217787.7215 EELEC = -2803070.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 74267.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526873.1498 EKtot = 533180.0466 EPtot = -2060053.1965 BOND = 22003.9415 ANGLE = 58542.6511 DIHED = 77408.8183 1-4 NB = 25702.5378 1-4 EEL = 341040.8995 VDWAALS = 218079.4511 EELEC = -2802831.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 74268.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526876.9116 EKtot = 533430.1132 EPtot = -2060307.0248 BOND = 22210.3928 ANGLE = 58330.7605 DIHED = 77391.8789 1-4 NB = 25657.7318 1-4 EEL = 340876.9632 VDWAALS = 217852.7731 EELEC = -2802627.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 74269.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526874.9820 EKtot = 532537.8468 EPtot = -2059412.8288 BOND = 22231.4842 ANGLE = 58449.1645 DIHED = 77380.7370 1-4 NB = 25632.1957 1-4 EEL = 340827.4572 VDWAALS = 216540.5878 EELEC = -2800474.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 74270.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526875.0099 EKtot = 533169.0904 EPtot = -2060044.1004 BOND = 21975.1110 ANGLE = 58291.2448 DIHED = 77436.7281 1-4 NB = 25712.3278 1-4 EEL = 341193.6492 VDWAALS = 216866.2878 EELEC = -2801519.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 74271.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526874.1697 EKtot = 532124.9241 EPtot = -2058999.0938 BOND = 21796.9409 ANGLE = 58225.1129 DIHED = 77327.8747 1-4 NB = 25686.0273 1-4 EEL = 341132.4863 VDWAALS = 217081.1311 EELEC = -2800248.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 74272.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526872.7716 EKtot = 533124.0448 EPtot = -2059996.8164 BOND = 22177.8183 ANGLE = 58496.0235 DIHED = 77375.8716 1-4 NB = 25638.3591 1-4 EEL = 341141.1441 VDWAALS = 216369.3730 EELEC = -2801195.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 74273.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526872.9264 EKtot = 532820.8975 EPtot = -2059693.8239 BOND = 21944.2201 ANGLE = 58508.6829 DIHED = 77399.8834 1-4 NB = 25608.8236 1-4 EEL = 340698.4032 VDWAALS = 216256.7103 EELEC = -2800110.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 74274.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526885.2966 EKtot = 532779.3406 EPtot = -2059664.6372 BOND = 22165.2682 ANGLE = 58280.2916 DIHED = 77651.3278 1-4 NB = 25605.3265 1-4 EEL = 340997.9722 VDWAALS = 216630.6356 EELEC = -2800995.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 74275.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526873.2410 EKtot = 532976.7394 EPtot = -2059849.9804 BOND = 22051.9331 ANGLE = 58296.5201 DIHED = 77356.3148 1-4 NB = 25661.4722 1-4 EEL = 341144.0817 VDWAALS = 217554.8846 EELEC = -2801915.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 74276.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526873.2818 EKtot = 532628.1773 EPtot = -2059501.4591 BOND = 21947.2244 ANGLE = 58685.0803 DIHED = 77613.8105 1-4 NB = 25698.8982 1-4 EEL = 341051.6133 VDWAALS = 217065.5370 EELEC = -2801563.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 74277.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526877.7190 EKtot = 533678.2069 EPtot = -2060555.9259 BOND = 21972.7775 ANGLE = 58615.5257 DIHED = 77385.7531 1-4 NB = 25584.2525 1-4 EEL = 341099.7000 VDWAALS = 216909.5764 EELEC = -2802123.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 74278.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526874.4397 EKtot = 533017.5165 EPtot = -2059891.9561 BOND = 22097.7444 ANGLE = 58496.3658 DIHED = 77498.6889 1-4 NB = 25773.6161 1-4 EEL = 341023.0445 VDWAALS = 217953.0775 EELEC = -2802734.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 74279.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526878.9080 EKtot = 533766.3747 EPtot = -2060645.2828 BOND = 21961.7070 ANGLE = 58250.5508 DIHED = 77388.7464 1-4 NB = 25707.8574 1-4 EEL = 340780.4310 VDWAALS = 217428.7257 EELEC = -2802163.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 74280.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526874.4124 EKtot = 532634.6385 EPtot = -2059509.0509 BOND = 22061.3989 ANGLE = 58460.6113 DIHED = 77367.9980 1-4 NB = 25703.9852 1-4 EEL = 341193.5863 VDWAALS = 216559.9287 EELEC = -2800856.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 74281.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526863.3250 EKtot = 532868.4253 EPtot = -2059731.7502 BOND = 22210.8736 ANGLE = 58619.9607 DIHED = 77347.7551 1-4 NB = 25607.0141 1-4 EEL = 341165.8328 VDWAALS = 218506.5448 EELEC = -2803189.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 74282.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526875.3076 EKtot = 533285.4016 EPtot = -2060160.7092 BOND = 22107.7469 ANGLE = 58053.9783 DIHED = 77449.9591 1-4 NB = 25636.4026 1-4 EEL = 341213.9054 VDWAALS = 218612.4817 EELEC = -2803235.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 74283.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526867.5238 EKtot = 532194.9840 EPtot = -2059062.5078 BOND = 22138.4934 ANGLE = 58810.6348 DIHED = 77323.9833 1-4 NB = 25587.5360 1-4 EEL = 340916.2577 VDWAALS = 216064.0594 EELEC = -2799903.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 74284.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526869.8618 EKtot = 532625.2286 EPtot = -2059495.0905 BOND = 22120.0537 ANGLE = 58801.0757 DIHED = 77275.4139 1-4 NB = 25657.6259 1-4 EEL = 341154.1380 VDWAALS = 217475.9945 EELEC = -2801979.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 74285.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526877.0006 EKtot = 533282.7901 EPtot = -2060159.7907 BOND = 22033.4555 ANGLE = 58774.0997 DIHED = 77498.4272 1-4 NB = 25732.5528 1-4 EEL = 340845.3132 VDWAALS = 217716.2919 EELEC = -2802759.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 74286.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526873.4775 EKtot = 532128.1357 EPtot = -2059001.6132 BOND = 22068.6066 ANGLE = 58513.3725 DIHED = 77432.8146 1-4 NB = 25818.8741 1-4 EEL = 341005.1195 VDWAALS = 216674.1240 EELEC = -2800514.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 74287.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526874.6770 EKtot = 532735.2210 EPtot = -2059609.8980 BOND = 22265.3433 ANGLE = 58340.6448 DIHED = 77452.8130 1-4 NB = 25755.5751 1-4 EEL = 341135.4308 VDWAALS = 216112.5002 EELEC = -2800672.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 74288.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526875.2021 EKtot = 533355.3606 EPtot = -2060230.5627 BOND = 21841.1897 ANGLE = 58328.9923 DIHED = 77421.5084 1-4 NB = 25805.7689 1-4 EEL = 341147.9913 VDWAALS = 217874.9241 EELEC = -2802650.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 74289.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526874.7122 EKtot = 532487.4835 EPtot = -2059362.1957 BOND = 21893.2386 ANGLE = 58439.2750 DIHED = 77337.7978 1-4 NB = 25659.7436 1-4 EEL = 340961.9961 VDWAALS = 216917.8151 EELEC = -2800572.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 74290.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526877.6024 EKtot = 533271.9311 EPtot = -2060149.5334 BOND = 21960.9709 ANGLE = 58251.1012 DIHED = 77500.5821 1-4 NB = 25896.2901 1-4 EEL = 340974.9042 VDWAALS = 217925.5342 EELEC = -2802658.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 74291.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526876.1245 EKtot = 533329.7350 EPtot = -2060205.8596 BOND = 21898.2474 ANGLE = 58393.0556 DIHED = 77307.6092 1-4 NB = 25763.0265 1-4 EEL = 340968.3014 VDWAALS = 218237.3059 EELEC = -2802773.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 74292.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526876.7529 EKtot = 533032.2087 EPtot = -2059908.9615 BOND = 21862.3784 ANGLE = 58300.9901 DIHED = 77457.7854 1-4 NB = 25724.5214 1-4 EEL = 341248.2939 VDWAALS = 217431.4390 EELEC = -2801934.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 74293.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526871.2336 EKtot = 532767.4095 EPtot = -2059638.6431 BOND = 22083.5875 ANGLE = 58763.7557 DIHED = 77452.1044 1-4 NB = 25603.4465 1-4 EEL = 340803.4125 VDWAALS = 218304.1542 EELEC = -2802649.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 74294.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526871.9834 EKtot = 532507.6663 EPtot = -2059379.6497 BOND = 22134.7143 ANGLE = 58473.6149 DIHED = 77432.3070 1-4 NB = 25601.6314 1-4 EEL = 340794.1157 VDWAALS = 217538.3423 EELEC = -2801354.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 74295.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526873.9072 EKtot = 532967.5556 EPtot = -2059841.4628 BOND = 22061.4508 ANGLE = 58404.3877 DIHED = 77393.2902 1-4 NB = 25697.3095 1-4 EEL = 340961.9492 VDWAALS = 217199.2115 EELEC = -2801559.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 74296.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526883.0025 EKtot = 533772.1520 EPtot = -2060655.1545 BOND = 22042.5011 ANGLE = 58716.3061 DIHED = 77536.0844 1-4 NB = 25614.5673 1-4 EEL = 341243.6289 VDWAALS = 216778.5232 EELEC = -2802586.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 74297.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526883.0037 EKtot = 532984.0463 EPtot = -2059867.0501 BOND = 22018.0146 ANGLE = 58804.5113 DIHED = 77365.6181 1-4 NB = 25577.2683 1-4 EEL = 340735.2087 VDWAALS = 216231.7236 EELEC = -2800599.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 74298.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526875.4480 EKtot = 533107.7164 EPtot = -2059983.1645 BOND = 22059.0912 ANGLE = 58737.3497 DIHED = 77380.2906 1-4 NB = 25618.0396 1-4 EEL = 340893.8058 VDWAALS = 216752.4093 EELEC = -2801424.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 74299.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526877.5130 EKtot = 533568.2384 EPtot = -2060445.7514 BOND = 21902.0482 ANGLE = 58515.2230 DIHED = 77407.6935 1-4 NB = 25755.6082 1-4 EEL = 341084.3009 VDWAALS = 217205.0045 EELEC = -2802315.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 74300.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526876.8193 EKtot = 533308.8465 EPtot = -2060185.6658 BOND = 21953.6165 ANGLE = 58705.6572 DIHED = 77472.9629 1-4 NB = 25791.5822 1-4 EEL = 340734.9624 VDWAALS = 217636.5859 EELEC = -2802481.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 74301.000 TEMP(K) = 349.20 PRESS = 0.0 Etot = -1526878.9434 EKtot = 534183.8350 EPtot = -2061062.7784 BOND = 22102.2639 ANGLE = 58510.8450 DIHED = 77411.5662 1-4 NB = 25580.2145 1-4 EEL = 341048.4876 VDWAALS = 217757.4018 EELEC = -2803473.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 74302.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526867.9794 EKtot = 532886.6353 EPtot = -2059754.6147 BOND = 22018.1002 ANGLE = 58755.1444 DIHED = 77210.0997 1-4 NB = 25714.5973 1-4 EEL = 341035.7860 VDWAALS = 216928.7597 EELEC = -2801417.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 74303.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526877.0869 EKtot = 533691.7506 EPtot = -2060568.8375 BOND = 22063.7483 ANGLE = 58252.2694 DIHED = 77314.4136 1-4 NB = 25693.7488 1-4 EEL = 341117.9272 VDWAALS = 218287.3731 EELEC = -2803298.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 74304.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526876.8033 EKtot = 533046.8707 EPtot = -2059923.6740 BOND = 22055.5287 ANGLE = 58805.5306 DIHED = 77279.8259 1-4 NB = 25710.4158 1-4 EEL = 341116.0525 VDWAALS = 216975.2551 EELEC = -2801866.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 74305.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526876.9894 EKtot = 532703.5199 EPtot = -2059580.5092 BOND = 22232.5980 ANGLE = 58170.0704 DIHED = 77425.7615 1-4 NB = 25788.5933 1-4 EEL = 341287.7901 VDWAALS = 217823.7410 EELEC = -2802309.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 74306.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526875.7203 EKtot = 533015.8765 EPtot = -2059891.5969 BOND = 22219.1110 ANGLE = 58863.3093 DIHED = 77471.9908 1-4 NB = 25710.5336 1-4 EEL = 340866.1256 VDWAALS = 217615.2646 EELEC = -2802637.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 74307.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526877.4216 EKtot = 533172.7232 EPtot = -2060050.1448 BOND = 22016.6570 ANGLE = 58226.2652 DIHED = 77423.3327 1-4 NB = 25702.4672 1-4 EEL = 341333.6713 VDWAALS = 217563.8425 EELEC = -2802316.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 74308.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526874.3923 EKtot = 532961.7160 EPtot = -2059836.1083 BOND = 22162.6734 ANGLE = 58744.5486 DIHED = 77244.5110 1-4 NB = 25679.8331 1-4 EEL = 341253.8350 VDWAALS = 216425.3707 EELEC = -2801346.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 74309.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526874.6428 EKtot = 532096.3471 EPtot = -2058970.9899 BOND = 21933.4972 ANGLE = 58598.8449 DIHED = 77433.8960 1-4 NB = 25747.0948 1-4 EEL = 341059.4212 VDWAALS = 216901.5965 EELEC = -2800645.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 74310.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1526880.3020 EKtot = 534291.6919 EPtot = -2061171.9939 BOND = 22016.9195 ANGLE = 58318.6140 DIHED = 77534.6803 1-4 NB = 25752.1618 1-4 EEL = 340841.9891 VDWAALS = 218103.2753 EELEC = -2803739.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 74311.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526872.0686 EKtot = 533388.6571 EPtot = -2060260.7257 BOND = 22339.0593 ANGLE = 57884.3219 DIHED = 77416.2429 1-4 NB = 25655.5955 1-4 EEL = 341189.7305 VDWAALS = 217465.9143 EELEC = -2802211.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 74312.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526870.7454 EKtot = 533964.8200 EPtot = -2060835.5654 BOND = 21996.5720 ANGLE = 58528.5697 DIHED = 77477.4442 1-4 NB = 25658.1815 1-4 EEL = 340913.6740 VDWAALS = 217453.9230 EELEC = -2802863.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 74313.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526871.0052 EKtot = 532153.7671 EPtot = -2059024.7723 BOND = 22238.2297 ANGLE = 58590.5709 DIHED = 77472.8644 1-4 NB = 25716.0883 1-4 EEL = 341380.7827 VDWAALS = 216713.6272 EELEC = -2801136.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 74314.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526872.8833 EKtot = 532480.3583 EPtot = -2059353.2416 BOND = 22302.0097 ANGLE = 58436.9844 DIHED = 77578.0781 1-4 NB = 25536.0006 1-4 EEL = 341081.2925 VDWAALS = 217399.7581 EELEC = -2801687.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 74315.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526880.3323 EKtot = 533559.4867 EPtot = -2060439.8190 BOND = 21935.4863 ANGLE = 58428.1719 DIHED = 77454.4122 1-4 NB = 25716.6426 1-4 EEL = 341188.0093 VDWAALS = 216578.8316 EELEC = -2801741.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 74316.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526875.4313 EKtot = 533246.9953 EPtot = -2060122.4265 BOND = 22028.9293 ANGLE = 58636.6448 DIHED = 77340.3986 1-4 NB = 25491.4317 1-4 EEL = 340980.1496 VDWAALS = 217154.5117 EELEC = -2801754.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 74317.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526873.5728 EKtot = 532337.0513 EPtot = -2059210.6241 BOND = 22105.6660 ANGLE = 58283.3846 DIHED = 77308.7698 1-4 NB = 25802.8745 1-4 EEL = 341117.2563 VDWAALS = 217188.2445 EELEC = -2801016.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 74318.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526877.2883 EKtot = 532780.0481 EPtot = -2059657.3364 BOND = 21966.2840 ANGLE = 58047.0835 DIHED = 77695.1638 1-4 NB = 25794.8845 1-4 EEL = 341369.8264 VDWAALS = 218004.1535 EELEC = -2802534.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 74319.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526875.9942 EKtot = 533095.0103 EPtot = -2059971.0045 BOND = 21969.8245 ANGLE = 58694.5941 DIHED = 77546.8114 1-4 NB = 25693.3362 1-4 EEL = 341131.3841 VDWAALS = 217085.6752 EELEC = -2802092.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 74320.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526871.5965 EKtot = 533207.3634 EPtot = -2060078.9599 BOND = 22258.0020 ANGLE = 58563.4004 DIHED = 77520.2408 1-4 NB = 25568.8525 1-4 EEL = 340741.5054 VDWAALS = 217036.0653 EELEC = -2801767.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 74321.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526875.0232 EKtot = 533193.3433 EPtot = -2060068.3665 BOND = 21880.7433 ANGLE = 58765.2113 DIHED = 77494.8136 1-4 NB = 25692.8162 1-4 EEL = 340914.7681 VDWAALS = 216852.0312 EELEC = -2801668.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 74322.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526876.6650 EKtot = 533232.8833 EPtot = -2060109.5483 BOND = 22217.5444 ANGLE = 58252.2113 DIHED = 77431.2244 1-4 NB = 25636.6482 1-4 EEL = 341080.6151 VDWAALS = 217445.4115 EELEC = -2802173.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 74323.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526874.5152 EKtot = 533768.8637 EPtot = -2060643.3788 BOND = 22042.0149 ANGLE = 58601.4137 DIHED = 77412.8466 1-4 NB = 25623.3735 1-4 EEL = 340937.4714 VDWAALS = 217369.8790 EELEC = -2802630.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 74324.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526874.4037 EKtot = 533932.8661 EPtot = -2060807.2698 BOND = 22091.5093 ANGLE = 58365.2962 DIHED = 77291.0285 1-4 NB = 25697.6224 1-4 EEL = 340872.0510 VDWAALS = 218910.8774 EELEC = -2804035.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 74325.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526865.0436 EKtot = 531927.5226 EPtot = -2058792.5662 BOND = 22150.9138 ANGLE = 58386.1475 DIHED = 77418.4595 1-4 NB = 25636.4762 1-4 EEL = 341071.7740 VDWAALS = 216837.9696 EELEC = -2800294.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 74326.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526866.2397 EKtot = 533061.3336 EPtot = -2059927.5733 BOND = 22099.5169 ANGLE = 58449.3556 DIHED = 77305.6143 1-4 NB = 25814.8066 1-4 EEL = 341156.1966 VDWAALS = 217625.1922 EELEC = -2802378.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 74327.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526873.6751 EKtot = 532582.5452 EPtot = -2059456.2202 BOND = 22093.0462 ANGLE = 58423.5387 DIHED = 77457.6165 1-4 NB = 25616.6735 1-4 EEL = 341429.5594 VDWAALS = 218325.0841 EELEC = -2802801.7387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 74328.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526871.0082 EKtot = 532183.4424 EPtot = -2059054.4506 BOND = 22044.0563 ANGLE = 58843.8022 DIHED = 77513.7942 1-4 NB = 25793.2855 1-4 EEL = 341054.0662 VDWAALS = 216754.6803 EELEC = -2801058.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 74329.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526873.9268 EKtot = 532203.9843 EPtot = -2059077.9111 BOND = 22170.1894 ANGLE = 58765.7129 DIHED = 77540.6528 1-4 NB = 25676.9577 1-4 EEL = 341109.0860 VDWAALS = 217813.8111 EELEC = -2802154.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 74330.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526872.9537 EKtot = 532843.1933 EPtot = -2059716.1470 BOND = 21964.0996 ANGLE = 58545.2250 DIHED = 77490.6396 1-4 NB = 25819.7084 1-4 EEL = 341177.8262 VDWAALS = 217011.5548 EELEC = -2801725.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 74331.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526876.0179 EKtot = 533286.6087 EPtot = -2060162.6266 BOND = 22115.3631 ANGLE = 58649.9015 DIHED = 77488.3345 1-4 NB = 25800.2139 1-4 EEL = 341316.2681 VDWAALS = 216468.3982 EELEC = -2802001.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 74332.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526882.2765 EKtot = 533206.7215 EPtot = -2060088.9979 BOND = 21815.6758 ANGLE = 58501.6589 DIHED = 77494.2430 1-4 NB = 25776.2550 1-4 EEL = 341033.3069 VDWAALS = 218139.4677 EELEC = -2802849.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 74333.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526874.7144 EKtot = 532238.8972 EPtot = -2059113.6116 BOND = 22103.6430 ANGLE = 58943.1187 DIHED = 77410.2227 1-4 NB = 25762.0826 1-4 EEL = 341004.4015 VDWAALS = 218399.4182 EELEC = -2802736.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 74334.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526873.0180 EKtot = 532812.6098 EPtot = -2059685.6278 BOND = 22124.1322 ANGLE = 58756.4751 DIHED = 77298.6910 1-4 NB = 25798.6944 1-4 EEL = 341083.1912 VDWAALS = 217507.2197 EELEC = -2802254.0313 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) = 74335.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526875.5966 EKtot = 533777.7621 EPtot = -2060653.3587 BOND = 21977.6630 ANGLE = 58689.1785 DIHED = 77603.0216 1-4 NB = 25695.2576 1-4 EEL = 341044.2681 VDWAALS = 216649.4807 EELEC = -2802312.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 74336.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526871.1452 EKtot = 532731.0735 EPtot = -2059602.2187 BOND = 22008.8488 ANGLE = 58709.2625 DIHED = 77465.6598 1-4 NB = 25733.2378 1-4 EEL = 341174.2291 VDWAALS = 217003.4495 EELEC = -2801696.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 74337.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526872.1559 EKtot = 532521.3271 EPtot = -2059393.4830 BOND = 22003.1546 ANGLE = 58752.5314 DIHED = 77513.1247 1-4 NB = 25786.8415 1-4 EEL = 341039.4289 VDWAALS = 217438.8203 EELEC = -2801927.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 74338.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526873.4329 EKtot = 533512.3126 EPtot = -2060385.7455 BOND = 21999.9394 ANGLE = 58563.4277 DIHED = 77484.2127 1-4 NB = 25707.6473 1-4 EEL = 341231.5452 VDWAALS = 217778.7700 EELEC = -2803151.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 74339.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526872.9834 EKtot = 532667.0499 EPtot = -2059540.0333 BOND = 22207.2394 ANGLE = 58776.6548 DIHED = 77317.1259 1-4 NB = 25748.1417 1-4 EEL = 340875.2666 VDWAALS = 216392.6617 EELEC = -2800857.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 74340.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526876.2021 EKtot = 532737.5491 EPtot = -2059613.7513 BOND = 22164.8721 ANGLE = 58591.0802 DIHED = 77494.0242 1-4 NB = 25738.4516 1-4 EEL = 340816.5437 VDWAALS = 216359.9925 EELEC = -2800778.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 74341.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526879.1361 EKtot = 532458.9430 EPtot = -2059338.0791 BOND = 22028.8187 ANGLE = 58674.2908 DIHED = 77474.8789 1-4 NB = 25717.8375 1-4 EEL = 340825.4153 VDWAALS = 217535.6056 EELEC = -2801594.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 74342.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526877.5087 EKtot = 532478.9777 EPtot = -2059356.4864 BOND = 22112.4868 ANGLE = 58443.2654 DIHED = 77349.0688 1-4 NB = 25701.2327 1-4 EEL = 340979.2624 VDWAALS = 217195.4557 EELEC = -2801137.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 74343.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526867.9815 EKtot = 532334.1452 EPtot = -2059202.1266 BOND = 22131.8763 ANGLE = 58441.3511 DIHED = 77458.2611 1-4 NB = 25668.1463 1-4 EEL = 340958.1600 VDWAALS = 217540.9006 EELEC = -2801400.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 74344.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526875.2130 EKtot = 533509.3163 EPtot = -2060384.5293 BOND = 22029.1434 ANGLE = 58503.8532 DIHED = 77343.8990 1-4 NB = 25644.5975 1-4 EEL = 340960.5054 VDWAALS = 217088.4419 EELEC = -2801954.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 74345.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526877.8962 EKtot = 532681.4851 EPtot = -2059559.3813 BOND = 22100.3064 ANGLE = 58253.0097 DIHED = 77597.7739 1-4 NB = 25644.0527 1-4 EEL = 341038.6014 VDWAALS = 216502.8137 EELEC = -2800695.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 74346.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526871.6667 EKtot = 532161.7929 EPtot = -2059033.4596 BOND = 22162.7087 ANGLE = 58776.7622 DIHED = 77431.7374 1-4 NB = 25653.8948 1-4 EEL = 340819.9458 VDWAALS = 217505.0127 EELEC = -2801383.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 74347.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526878.6862 EKtot = 532706.9336 EPtot = -2059585.6199 BOND = 21941.0869 ANGLE = 58623.3530 DIHED = 77287.1170 1-4 NB = 25842.9535 1-4 EEL = 341291.9538 VDWAALS = 216903.7950 EELEC = -2801475.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 74348.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526878.6637 EKtot = 533014.4977 EPtot = -2059893.1614 BOND = 22072.3216 ANGLE = 58632.1043 DIHED = 77403.2683 1-4 NB = 25713.0830 1-4 EEL = 341008.1442 VDWAALS = 217993.8684 EELEC = -2802715.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 74349.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526877.3066 EKtot = 533269.4737 EPtot = -2060146.7803 BOND = 22070.5981 ANGLE = 58298.3612 DIHED = 77435.7087 1-4 NB = 25638.2115 1-4 EEL = 340886.0810 VDWAALS = 217400.5964 EELEC = -2801876.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 74350.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526879.4804 EKtot = 533448.3127 EPtot = -2060327.7931 BOND = 22027.0155 ANGLE = 58563.3531 DIHED = 77547.5271 1-4 NB = 25725.0026 1-4 EEL = 341223.7251 VDWAALS = 217453.1637 EELEC = -2802867.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 74351.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526872.7324 EKtot = 533149.3007 EPtot = -2060022.0332 BOND = 22328.7156 ANGLE = 58623.6171 DIHED = 77398.1672 1-4 NB = 25547.3821 1-4 EEL = 340690.1933 VDWAALS = 215799.4802 EELEC = -2800409.5886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 74352.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526873.6723 EKtot = 532868.7642 EPtot = -2059742.4365 BOND = 22289.0790 ANGLE = 58462.2483 DIHED = 77347.9238 1-4 NB = 25709.0672 1-4 EEL = 341252.1235 VDWAALS = 217505.0399 EELEC = -2802307.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 74353.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526875.4635 EKtot = 533569.8245 EPtot = -2060445.2880 BOND = 21952.1708 ANGLE = 58858.7369 DIHED = 77369.2923 1-4 NB = 25718.4661 1-4 EEL = 340967.5621 VDWAALS = 218076.2464 EELEC = -2803387.7626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 74354.000 TEMP(K) = 349.26 PRESS = 0.0 Etot = -1526878.0529 EKtot = 534273.8761 EPtot = -2061151.9290 BOND = 21999.7620 ANGLE = 58630.7368 DIHED = 77448.6948 1-4 NB = 25694.9453 1-4 EEL = 341118.8450 VDWAALS = 216731.7391 EELEC = -2802776.6521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 74355.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526869.1702 EKtot = 533200.8968 EPtot = -2060070.0670 BOND = 22053.7561 ANGLE = 58587.5976 DIHED = 77528.8441 1-4 NB = 25641.7916 1-4 EEL = 340970.8427 VDWAALS = 217772.0608 EELEC = -2802624.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 74356.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526870.4491 EKtot = 531935.3040 EPtot = -2058805.7530 BOND = 21986.1965 ANGLE = 58693.2350 DIHED = 77321.3136 1-4 NB = 25727.8332 1-4 EEL = 341321.7104 VDWAALS = 216762.6042 EELEC = -2800618.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 74357.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526879.6666 EKtot = 533372.7718 EPtot = -2060252.4384 BOND = 22087.3413 ANGLE = 58435.0483 DIHED = 77360.3186 1-4 NB = 25761.1008 1-4 EEL = 341259.1651 VDWAALS = 218008.0421 EELEC = -2803163.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 74358.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526877.0510 EKtot = 533183.6720 EPtot = -2060060.7230 BOND = 21947.3707 ANGLE = 58640.2274 DIHED = 77539.7336 1-4 NB = 25762.1487 1-4 EEL = 341036.0784 VDWAALS = 216819.3801 EELEC = -2801805.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 74359.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526875.1381 EKtot = 532439.6763 EPtot = -2059314.8144 BOND = 22031.2283 ANGLE = 58901.9364 DIHED = 77330.4125 1-4 NB = 25618.8161 1-4 EEL = 340928.4003 VDWAALS = 217428.4588 EELEC = -2801554.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 74360.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526875.2541 EKtot = 532828.1841 EPtot = -2059703.4382 BOND = 22124.6552 ANGLE = 58417.7662 DIHED = 77455.1782 1-4 NB = 25674.1818 1-4 EEL = 340905.0871 VDWAALS = 215776.8846 EELEC = -2800057.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 74361.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526873.2373 EKtot = 532414.0474 EPtot = -2059287.2847 BOND = 22091.6840 ANGLE = 58540.1523 DIHED = 77471.6039 1-4 NB = 25674.0498 1-4 EEL = 341074.6954 VDWAALS = 217723.9175 EELEC = -2801863.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 74362.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526873.6659 EKtot = 533230.6706 EPtot = -2060104.3365 BOND = 22165.6082 ANGLE = 58308.7299 DIHED = 77279.5782 1-4 NB = 25593.3696 1-4 EEL = 340787.3718 VDWAALS = 216871.5452 EELEC = -2801110.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 74363.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526868.2732 EKtot = 533154.9987 EPtot = -2060023.2720 BOND = 21834.9364 ANGLE = 58504.2913 DIHED = 77399.9065 1-4 NB = 25782.8373 1-4 EEL = 341236.7674 VDWAALS = 217102.1881 EELEC = -2801884.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 74364.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526867.6342 EKtot = 532256.0853 EPtot = -2059123.7195 BOND = 22255.9954 ANGLE = 58373.7421 DIHED = 77579.5510 1-4 NB = 25651.1933 1-4 EEL = 341050.1031 VDWAALS = 216831.5733 EELEC = -2800865.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 74365.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526870.2567 EKtot = 532403.6396 EPtot = -2059273.8962 BOND = 22023.9429 ANGLE = 58434.5831 DIHED = 77520.6512 1-4 NB = 25606.3032 1-4 EEL = 340968.7521 VDWAALS = 218064.7935 EELEC = -2801892.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 74366.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526865.8989 EKtot = 532767.8313 EPtot = -2059633.7302 BOND = 21943.3527 ANGLE = 58782.3619 DIHED = 77564.3978 1-4 NB = 25670.0206 1-4 EEL = 340982.6669 VDWAALS = 216565.9184 EELEC = -2801142.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 74367.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526873.0338 EKtot = 533067.8221 EPtot = -2059940.8559 BOND = 21872.7333 ANGLE = 58663.3005 DIHED = 77565.4574 1-4 NB = 25635.1689 1-4 EEL = 341120.7736 VDWAALS = 217623.9800 EELEC = -2802422.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 74368.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526873.0229 EKtot = 533576.9853 EPtot = -2060450.0082 BOND = 21963.0297 ANGLE = 58541.6426 DIHED = 77345.5747 1-4 NB = 25559.3634 1-4 EEL = 341108.5419 VDWAALS = 218038.6071 EELEC = -2803006.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 74369.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526874.0162 EKtot = 532516.9808 EPtot = -2059390.9970 BOND = 22114.4758 ANGLE = 58593.5702 DIHED = 77440.5095 1-4 NB = 25620.1445 1-4 EEL = 341187.9974 VDWAALS = 216526.4631 EELEC = -2800874.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 74370.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526875.8334 EKtot = 533384.0363 EPtot = -2060259.8697 BOND = 21974.1221 ANGLE = 58614.4692 DIHED = 77270.6987 1-4 NB = 25689.9034 1-4 EEL = 341366.8888 VDWAALS = 216802.3435 EELEC = -2801978.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 74371.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526873.6412 EKtot = 533366.1024 EPtot = -2060239.7436 BOND = 22036.6660 ANGLE = 58467.3872 DIHED = 77355.4625 1-4 NB = 25664.6221 1-4 EEL = 341153.5034 VDWAALS = 218404.1931 EELEC = -2803321.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 74372.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526873.7666 EKtot = 533384.2470 EPtot = -2060258.0136 BOND = 22059.5248 ANGLE = 58754.6614 DIHED = 77259.4828 1-4 NB = 25602.8778 1-4 EEL = 341026.7388 VDWAALS = 217316.6318 EELEC = -2802277.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 74373.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526868.9541 EKtot = 532995.4413 EPtot = -2059864.3955 BOND = 22105.7788 ANGLE = 58547.5587 DIHED = 77317.6381 1-4 NB = 25638.9674 1-4 EEL = 341571.9433 VDWAALS = 218236.8807 EELEC = -2803283.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 74374.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526871.7476 EKtot = 532256.1519 EPtot = -2059127.8995 BOND = 21905.0877 ANGLE = 58504.7925 DIHED = 77409.6005 1-4 NB = 25638.1354 1-4 EEL = 341017.0189 VDWAALS = 218151.8057 EELEC = -2801754.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 74375.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526863.4907 EKtot = 532458.9865 EPtot = -2059322.4772 BOND = 22121.4744 ANGLE = 58954.4998 DIHED = 77234.9097 1-4 NB = 25684.8729 1-4 EEL = 340843.2144 VDWAALS = 216742.1854 EELEC = -2800903.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 74376.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526871.9580 EKtot = 532518.1086 EPtot = -2059390.0667 BOND = 22087.4941 ANGLE = 58303.6620 DIHED = 77366.7218 1-4 NB = 25589.1449 1-4 EEL = 340798.7401 VDWAALS = 218232.2898 EELEC = -2801768.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 74377.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526864.1222 EKtot = 532506.2756 EPtot = -2059370.3978 BOND = 22086.1868 ANGLE = 58569.3423 DIHED = 77228.2745 1-4 NB = 25610.4713 1-4 EEL = 341123.1067 VDWAALS = 217162.0389 EELEC = -2801149.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 74378.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526877.0167 EKtot = 532931.4760 EPtot = -2059808.4927 BOND = 21817.8559 ANGLE = 58436.6875 DIHED = 77303.0548 1-4 NB = 25738.0675 1-4 EEL = 340891.8711 VDWAALS = 216814.4740 EELEC = -2800810.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 74379.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526874.9165 EKtot = 532460.5971 EPtot = -2059335.5136 BOND = 22086.4300 ANGLE = 58378.8181 DIHED = 77466.4156 1-4 NB = 25667.1505 1-4 EEL = 341023.3023 VDWAALS = 218293.3344 EELEC = -2802250.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 74380.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526870.7377 EKtot = 533247.3036 EPtot = -2060118.0413 BOND = 22016.3848 ANGLE = 58436.8756 DIHED = 77491.0388 1-4 NB = 25772.7562 1-4 EEL = 340981.3613 VDWAALS = 217131.8248 EELEC = -2801948.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 74381.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526869.9467 EKtot = 532965.8306 EPtot = -2059835.7772 BOND = 22017.6788 ANGLE = 58819.2515 DIHED = 77369.0290 1-4 NB = 25679.6892 1-4 EEL = 341119.5878 VDWAALS = 218411.5646 EELEC = -2803252.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 74382.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526874.2949 EKtot = 533097.9900 EPtot = -2059972.2849 BOND = 22115.7448 ANGLE = 58244.0218 DIHED = 77597.2618 1-4 NB = 25660.3728 1-4 EEL = 341035.8195 VDWAALS = 218442.8973 EELEC = -2803068.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 74383.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526870.4791 EKtot = 532420.6152 EPtot = -2059291.0942 BOND = 22056.4398 ANGLE = 58513.3216 DIHED = 77420.9306 1-4 NB = 25774.7035 1-4 EEL = 340908.5108 VDWAALS = 218035.7582 EELEC = -2802000.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 74384.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526868.7014 EKtot = 532740.2985 EPtot = -2059608.9998 BOND = 21827.1863 ANGLE = 58716.8126 DIHED = 77526.3128 1-4 NB = 25745.7439 1-4 EEL = 341184.6904 VDWAALS = 217012.9117 EELEC = -2801622.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 74385.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526872.1518 EKtot = 533163.3705 EPtot = -2060035.5223 BOND = 21976.3753 ANGLE = 58557.2521 DIHED = 77372.1467 1-4 NB = 25700.7968 1-4 EEL = 341128.3924 VDWAALS = 216902.2364 EELEC = -2801672.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 74386.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526868.5640 EKtot = 532939.0101 EPtot = -2059807.5740 BOND = 21849.3416 ANGLE = 58724.2339 DIHED = 77534.6812 1-4 NB = 25736.4289 1-4 EEL = 341181.9136 VDWAALS = 217567.3029 EELEC = -2802401.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 74387.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526870.2506 EKtot = 532225.3333 EPtot = -2059095.5838 BOND = 22135.3009 ANGLE = 58604.7528 DIHED = 77554.2347 1-4 NB = 25647.8392 1-4 EEL = 340835.9809 VDWAALS = 218181.5403 EELEC = -2802055.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 74388.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526872.1319 EKtot = 532751.2006 EPtot = -2059623.3325 BOND = 21992.6579 ANGLE = 58334.6078 DIHED = 77372.9369 1-4 NB = 25771.4985 1-4 EEL = 341157.0367 VDWAALS = 216094.0986 EELEC = -2800346.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 74389.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526868.1268 EKtot = 532632.1254 EPtot = -2059500.2522 BOND = 22065.9895 ANGLE = 58412.7576 DIHED = 77505.6267 1-4 NB = 25714.2879 1-4 EEL = 341088.3710 VDWAALS = 216702.1643 EELEC = -2800989.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 74390.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526870.0113 EKtot = 532563.7514 EPtot = -2059433.7627 BOND = 21848.8895 ANGLE = 58901.1819 DIHED = 77450.9761 1-4 NB = 25628.2621 1-4 EEL = 340831.0644 VDWAALS = 216846.8039 EELEC = -2800940.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 74391.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526870.5092 EKtot = 533286.1627 EPtot = -2060156.6719 BOND = 22063.3663 ANGLE = 58239.0044 DIHED = 77531.1154 1-4 NB = 25708.2045 1-4 EEL = 341136.1306 VDWAALS = 217688.3552 EELEC = -2802522.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 74392.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526865.4858 EKtot = 532519.6655 EPtot = -2059385.1514 BOND = 21955.4037 ANGLE = 58352.1518 DIHED = 77429.8078 1-4 NB = 25678.0647 1-4 EEL = 341431.1939 VDWAALS = 216525.7233 EELEC = -2800757.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 74393.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526872.2943 EKtot = 532181.6457 EPtot = -2059053.9400 BOND = 22270.6958 ANGLE = 58371.8556 DIHED = 77342.3994 1-4 NB = 25710.8053 1-4 EEL = 341316.0368 VDWAALS = 217511.2208 EELEC = -2801576.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 74394.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526866.4245 EKtot = 533250.6712 EPtot = -2060117.0957 BOND = 22038.5811 ANGLE = 58404.8754 DIHED = 77368.4624 1-4 NB = 25741.5494 1-4 EEL = 341168.5994 VDWAALS = 217704.0664 EELEC = -2802543.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 74395.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526868.4297 EKtot = 533314.4432 EPtot = -2060182.8729 BOND = 22015.1624 ANGLE = 58725.9851 DIHED = 77312.3444 1-4 NB = 25730.5225 1-4 EEL = 341192.2823 VDWAALS = 217278.8301 EELEC = -2802437.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 74396.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526872.7907 EKtot = 532357.4158 EPtot = -2059230.2065 BOND = 21972.9830 ANGLE = 58490.8830 DIHED = 77407.1127 1-4 NB = 25687.3273 1-4 EEL = 341192.2382 VDWAALS = 216711.2872 EELEC = -2800692.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 74397.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526863.1165 EKtot = 532930.7278 EPtot = -2059793.8444 BOND = 22186.6808 ANGLE = 58144.0011 DIHED = 77445.8647 1-4 NB = 25680.6023 1-4 EEL = 341235.3442 VDWAALS = 217154.7849 EELEC = -2801641.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 74398.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526870.4141 EKtot = 533060.5493 EPtot = -2059930.9634 BOND = 22057.7134 ANGLE = 58376.7006 DIHED = 77457.8797 1-4 NB = 25670.3568 1-4 EEL = 341116.1721 VDWAALS = 217062.7785 EELEC = -2801672.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 74399.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526867.4981 EKtot = 532995.8194 EPtot = -2059863.3174 BOND = 22058.2542 ANGLE = 58494.9227 DIHED = 77650.3571 1-4 NB = 25575.5895 1-4 EEL = 341180.1259 VDWAALS = 217279.7407 EELEC = -2802102.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 74400.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526868.2764 EKtot = 532676.5555 EPtot = -2059544.8319 BOND = 22120.7073 ANGLE = 58601.8467 DIHED = 77327.9749 1-4 NB = 25773.4136 1-4 EEL = 341015.7011 VDWAALS = 215616.9906 EELEC = -2800001.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 74401.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526870.0946 EKtot = 532788.8634 EPtot = -2059658.9580 BOND = 22049.6827 ANGLE = 58374.3244 DIHED = 77455.6341 1-4 NB = 25691.1768 1-4 EEL = 341209.2718 VDWAALS = 215683.4412 EELEC = -2800122.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 74402.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526876.2095 EKtot = 532516.6748 EPtot = -2059392.8843 BOND = 21860.5364 ANGLE = 58252.3075 DIHED = 77470.7833 1-4 NB = 25664.9682 1-4 EEL = 341386.4211 VDWAALS = 217052.5344 EELEC = -2801080.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 74403.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526871.9140 EKtot = 533056.6102 EPtot = -2059928.5242 BOND = 21995.4587 ANGLE = 58411.5953 DIHED = 77417.5219 1-4 NB = 25767.4886 1-4 EEL = 341094.7393 VDWAALS = 216508.3655 EELEC = -2801123.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 74404.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526867.5484 EKtot = 533048.8447 EPtot = -2059916.3930 BOND = 22081.5402 ANGLE = 58660.0261 DIHED = 77277.0138 1-4 NB = 25680.0520 1-4 EEL = 340837.9798 VDWAALS = 216467.4918 EELEC = -2800920.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 74405.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526867.1365 EKtot = 532824.2481 EPtot = -2059691.3846 BOND = 22083.0979 ANGLE = 58518.8716 DIHED = 77468.2135 1-4 NB = 25664.9952 1-4 EEL = 341081.5283 VDWAALS = 217359.9585 EELEC = -2801868.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 74406.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526869.8049 EKtot = 533281.7481 EPtot = -2060151.5530 BOND = 22046.8255 ANGLE = 58795.7907 DIHED = 77426.6970 1-4 NB = 25767.1870 1-4 EEL = 341012.2592 VDWAALS = 216944.4421 EELEC = -2802144.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 74407.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526874.0143 EKtot = 533154.8026 EPtot = -2060028.8169 BOND = 22293.9316 ANGLE = 58489.0078 DIHED = 77256.0263 1-4 NB = 25657.2192 1-4 EEL = 341248.0428 VDWAALS = 218239.1539 EELEC = -2803212.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 74408.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526869.9187 EKtot = 532510.0161 EPtot = -2059379.9348 BOND = 22024.7886 ANGLE = 58450.4666 DIHED = 77641.3964 1-4 NB = 25774.2864 1-4 EEL = 341194.4802 VDWAALS = 217229.3468 EELEC = -2801694.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 74409.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526870.3305 EKtot = 532893.6626 EPtot = -2059763.9932 BOND = 22093.5601 ANGLE = 58184.0835 DIHED = 77503.8497 1-4 NB = 25600.9436 1-4 EEL = 341082.6499 VDWAALS = 214956.4075 EELEC = -2799185.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 74410.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526870.6775 EKtot = 533061.5207 EPtot = -2059932.1982 BOND = 22372.2860 ANGLE = 57923.2778 DIHED = 77391.4963 1-4 NB = 25627.3037 1-4 EEL = 340993.4604 VDWAALS = 217359.7773 EELEC = -2801599.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 74411.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526868.7640 EKtot = 532762.5723 EPtot = -2059631.3363 BOND = 22080.4224 ANGLE = 58307.3838 DIHED = 77311.4728 1-4 NB = 25727.9240 1-4 EEL = 340838.7450 VDWAALS = 217419.5564 EELEC = -2801316.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 74412.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526863.8891 EKtot = 532030.4825 EPtot = -2058894.3716 BOND = 22074.2760 ANGLE = 58287.6450 DIHED = 77556.8939 1-4 NB = 25655.9861 1-4 EEL = 340642.0268 VDWAALS = 217259.1941 EELEC = -2800370.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 74413.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526872.9131 EKtot = 532163.7436 EPtot = -2059036.6568 BOND = 22068.2819 ANGLE = 58214.7350 DIHED = 77528.2140 1-4 NB = 25762.8419 1-4 EEL = 341089.0706 VDWAALS = 216623.8509 EELEC = -2800323.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 74414.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526871.8779 EKtot = 533746.5907 EPtot = -2060618.4685 BOND = 22061.2632 ANGLE = 58302.0539 DIHED = 77167.0190 1-4 NB = 25577.9946 1-4 EEL = 341048.0069 VDWAALS = 217796.7972 EELEC = -2802571.6034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 74415.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526869.3484 EKtot = 532868.3389 EPtot = -2059737.6873 BOND = 22016.3218 ANGLE = 58221.4624 DIHED = 77436.5136 1-4 NB = 25737.7534 1-4 EEL = 340999.0266 VDWAALS = 218165.9867 EELEC = -2802314.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 74416.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526869.9205 EKtot = 532781.0655 EPtot = -2059650.9860 BOND = 21810.2084 ANGLE = 58429.8034 DIHED = 77507.3510 1-4 NB = 25667.3702 1-4 EEL = 341015.7218 VDWAALS = 217763.3441 EELEC = -2801844.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 74417.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526872.7216 EKtot = 533435.1860 EPtot = -2060307.9077 BOND = 21905.0502 ANGLE = 58636.5624 DIHED = 77339.4056 1-4 NB = 25608.9951 1-4 EEL = 341003.9676 VDWAALS = 217367.7233 EELEC = -2802169.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 74418.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526871.9392 EKtot = 532744.1315 EPtot = -2059616.0707 BOND = 22163.0774 ANGLE = 58189.5552 DIHED = 77392.7022 1-4 NB = 25631.9218 1-4 EEL = 340940.2041 VDWAALS = 216637.5976 EELEC = -2800571.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 74419.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526873.4800 EKtot = 532775.1335 EPtot = -2059648.6135 BOND = 22007.9451 ANGLE = 58376.9409 DIHED = 77404.9592 1-4 NB = 25741.3288 1-4 EEL = 340993.5083 VDWAALS = 217185.5842 EELEC = -2801358.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 74420.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526868.6683 EKtot = 532882.6918 EPtot = -2059751.3601 BOND = 22185.1637 ANGLE = 58590.1635 DIHED = 77412.4323 1-4 NB = 25694.3577 1-4 EEL = 340904.1694 VDWAALS = 218485.1051 EELEC = -2803022.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 74421.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526875.8705 EKtot = 532888.2658 EPtot = -2059764.1362 BOND = 21993.5222 ANGLE = 58708.8332 DIHED = 77464.7900 1-4 NB = 25619.6982 1-4 EEL = 340768.7085 VDWAALS = 217820.8616 EELEC = -2802140.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 74422.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526873.3290 EKtot = 532831.7823 EPtot = -2059705.1113 BOND = 22095.1479 ANGLE = 58620.6800 DIHED = 77160.1509 1-4 NB = 25642.7742 1-4 EEL = 340936.4372 VDWAALS = 217994.5516 EELEC = -2802154.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 74423.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526876.2294 EKtot = 533678.8353 EPtot = -2060555.0647 BOND = 21859.2270 ANGLE = 58323.9287 DIHED = 77193.8205 1-4 NB = 25796.5932 1-4 EEL = 341011.0050 VDWAALS = 217671.5227 EELEC = -2802411.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 74424.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526878.0754 EKtot = 532726.2174 EPtot = -2059604.2928 BOND = 21926.2160 ANGLE = 58378.5496 DIHED = 77491.2196 1-4 NB = 25710.1064 1-4 EEL = 341000.5135 VDWAALS = 216321.9305 EELEC = -2800432.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 74425.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526869.9445 EKtot = 532897.9536 EPtot = -2059767.8981 BOND = 22101.6992 ANGLE = 58698.2818 DIHED = 77441.9624 1-4 NB = 25727.7064 1-4 EEL = 340748.7287 VDWAALS = 215963.6552 EELEC = -2800449.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 74426.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526869.8379 EKtot = 532728.8449 EPtot = -2059598.6828 BOND = 22184.2798 ANGLE = 58403.2442 DIHED = 77435.9359 1-4 NB = 25844.7910 1-4 EEL = 341083.4868 VDWAALS = 217208.7176 EELEC = -2801759.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 74427.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526868.8112 EKtot = 533355.6537 EPtot = -2060224.4649 BOND = 22250.7501 ANGLE = 58533.9490 DIHED = 77534.2700 1-4 NB = 25686.2522 1-4 EEL = 340956.6537 VDWAALS = 217298.1452 EELEC = -2802484.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 74428.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526871.5282 EKtot = 533039.0930 EPtot = -2059910.6212 BOND = 22060.1969 ANGLE = 58458.2532 DIHED = 77497.4149 1-4 NB = 25657.5194 1-4 EEL = 341017.8532 VDWAALS = 217819.3611 EELEC = -2802421.2198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 74429.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526868.4435 EKtot = 533084.1385 EPtot = -2059952.5821 BOND = 22316.6854 ANGLE = 58890.2607 DIHED = 77366.0807 1-4 NB = 25725.9124 1-4 EEL = 341290.3267 VDWAALS = 217626.2250 EELEC = -2803168.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 74430.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526872.8012 EKtot = 532373.5847 EPtot = -2059246.3859 BOND = 22149.1522 ANGLE = 58683.9903 DIHED = 77452.3981 1-4 NB = 25679.2920 1-4 EEL = 341010.3343 VDWAALS = 217607.6681 EELEC = -2801829.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 74431.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526876.1910 EKtot = 532428.7308 EPtot = -2059304.9218 BOND = 21982.2926 ANGLE = 58507.0096 DIHED = 77416.1446 1-4 NB = 25903.4876 1-4 EEL = 341223.3327 VDWAALS = 216550.1881 EELEC = -2800887.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 74432.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526878.1029 EKtot = 533486.7655 EPtot = -2060364.8685 BOND = 22140.3921 ANGLE = 58672.5554 DIHED = 77382.4507 1-4 NB = 25593.3860 1-4 EEL = 340944.6036 VDWAALS = 217022.6879 EELEC = -2802120.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 74433.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526875.5019 EKtot = 533484.8945 EPtot = -2060360.3963 BOND = 22130.8597 ANGLE = 58497.6255 DIHED = 77438.3507 1-4 NB = 25704.8807 1-4 EEL = 340969.8017 VDWAALS = 217522.8436 EELEC = -2802624.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 74434.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526873.8941 EKtot = 532220.4544 EPtot = -2059094.3484 BOND = 22183.7011 ANGLE = 58966.9435 DIHED = 77412.8895 1-4 NB = 25640.0311 1-4 EEL = 340984.0994 VDWAALS = 218277.8886 EELEC = -2802559.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 74435.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526875.7654 EKtot = 533168.2779 EPtot = -2060044.0432 BOND = 21721.4852 ANGLE = 58620.3061 DIHED = 77572.4281 1-4 NB = 25844.2280 1-4 EEL = 341072.9686 VDWAALS = 216409.2995 EELEC = -2801284.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 74436.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526872.3641 EKtot = 532937.9205 EPtot = -2059810.2846 BOND = 22184.7336 ANGLE = 58443.6287 DIHED = 77438.2031 1-4 NB = 25745.5450 1-4 EEL = 340713.8099 VDWAALS = 215777.3296 EELEC = -2800113.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 74437.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526871.1922 EKtot = 532821.9212 EPtot = -2059693.1134 BOND = 21949.7022 ANGLE = 58689.5536 DIHED = 77406.2873 1-4 NB = 25666.0146 1-4 EEL = 341034.4899 VDWAALS = 216510.6249 EELEC = -2800949.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 74438.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526871.9457 EKtot = 532622.2046 EPtot = -2059494.1503 BOND = 22096.4379 ANGLE = 58710.9170 DIHED = 77383.5666 1-4 NB = 25714.2688 1-4 EEL = 341027.3592 VDWAALS = 218673.8968 EELEC = -2803100.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 74439.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526863.5459 EKtot = 533103.8795 EPtot = -2059967.4254 BOND = 22342.6012 ANGLE = 58733.1173 DIHED = 77607.5432 1-4 NB = 25750.9999 1-4 EEL = 341191.6064 VDWAALS = 217438.7041 EELEC = -2803031.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 74440.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526869.0251 EKtot = 532749.6290 EPtot = -2059618.6541 BOND = 22036.8420 ANGLE = 58818.6475 DIHED = 77537.8340 1-4 NB = 25660.6879 1-4 EEL = 341147.8937 VDWAALS = 218105.7674 EELEC = -2802926.3266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 74441.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526870.5885 EKtot = 532203.0298 EPtot = -2059073.6183 BOND = 22370.8060 ANGLE = 58736.5357 DIHED = 77626.6522 1-4 NB = 25568.0509 1-4 EEL = 340760.6067 VDWAALS = 217565.7437 EELEC = -2801702.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 74442.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526877.0294 EKtot = 533716.2794 EPtot = -2060593.3088 BOND = 22145.3885 ANGLE = 58418.9523 DIHED = 77560.2953 1-4 NB = 25554.1452 1-4 EEL = 340935.6512 VDWAALS = 217751.0071 EELEC = -2802958.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 74443.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526876.6634 EKtot = 533283.9967 EPtot = -2060160.6601 BOND = 22081.9242 ANGLE = 58583.8770 DIHED = 77499.3879 1-4 NB = 25777.5041 1-4 EEL = 341216.9999 VDWAALS = 217121.8092 EELEC = -2802442.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 74444.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526871.5953 EKtot = 532614.1404 EPtot = -2059485.7357 BOND = 22272.0284 ANGLE = 58548.1437 DIHED = 77488.8933 1-4 NB = 25604.0680 1-4 EEL = 341173.3826 VDWAALS = 216518.7398 EELEC = -2801090.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 74445.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526870.3439 EKtot = 532782.4383 EPtot = -2059652.7822 BOND = 22070.7309 ANGLE = 58599.9314 DIHED = 77476.4012 1-4 NB = 25683.4247 1-4 EEL = 340898.9595 VDWAALS = 217990.7004 EELEC = -2802372.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 74446.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526872.6856 EKtot = 532776.4379 EPtot = -2059649.1235 BOND = 22052.7255 ANGLE = 58460.0745 DIHED = 77552.5171 1-4 NB = 25702.0957 1-4 EEL = 340919.9506 VDWAALS = 216961.5616 EELEC = -2801298.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 74447.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526870.5251 EKtot = 532900.1629 EPtot = -2059770.6879 BOND = 22138.5999 ANGLE = 58731.0560 DIHED = 77574.8702 1-4 NB = 25618.2560 1-4 EEL = 341182.5910 VDWAALS = 217335.3366 EELEC = -2802351.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 74448.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526873.2609 EKtot = 533787.8971 EPtot = -2060661.1580 BOND = 22023.3824 ANGLE = 58671.2638 DIHED = 77450.4598 1-4 NB = 25704.0929 1-4 EEL = 341073.7436 VDWAALS = 217559.1771 EELEC = -2803143.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 74449.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526870.1455 EKtot = 532741.8365 EPtot = -2059611.9820 BOND = 22153.0183 ANGLE = 58362.1994 DIHED = 77432.7008 1-4 NB = 25656.3370 1-4 EEL = 341212.8819 VDWAALS = 216845.0891 EELEC = -2801274.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 74450.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526873.9854 EKtot = 533408.5447 EPtot = -2060282.5301 BOND = 22069.8604 ANGLE = 58551.1971 DIHED = 77429.9670 1-4 NB = 25640.4991 1-4 EEL = 341199.2543 VDWAALS = 217711.4251 EELEC = -2802884.7331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 74451.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526875.3780 EKtot = 533334.4188 EPtot = -2060209.7969 BOND = 21984.3570 ANGLE = 58807.1205 DIHED = 77337.3555 1-4 NB = 25652.2117 1-4 EEL = 340949.4745 VDWAALS = 217112.2676 EELEC = -2802052.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 74452.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526873.2033 EKtot = 532713.7692 EPtot = -2059586.9725 BOND = 22210.6427 ANGLE = 58195.1478 DIHED = 77483.5491 1-4 NB = 25795.1221 1-4 EEL = 341384.1133 VDWAALS = 217475.2682 EELEC = -2802130.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 74453.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526873.4148 EKtot = 532416.3151 EPtot = -2059289.7299 BOND = 22050.6904 ANGLE = 58360.8881 DIHED = 77625.6351 1-4 NB = 25689.6377 1-4 EEL = 340795.7789 VDWAALS = 217103.9402 EELEC = -2800916.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 74454.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526874.2682 EKtot = 532469.2205 EPtot = -2059343.4887 BOND = 22174.6181 ANGLE = 58535.5027 DIHED = 77364.7768 1-4 NB = 25751.0360 1-4 EEL = 340992.4149 VDWAALS = 217891.8425 EELEC = -2802053.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 74455.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526870.6864 EKtot = 532750.8593 EPtot = -2059621.5457 BOND = 22017.1980 ANGLE = 58562.0149 DIHED = 77547.2402 1-4 NB = 25604.8402 1-4 EEL = 340925.4843 VDWAALS = 216766.5794 EELEC = -2801044.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 74456.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526876.7316 EKtot = 533806.3070 EPtot = -2060683.0386 BOND = 22015.3750 ANGLE = 58254.0052 DIHED = 77532.7774 1-4 NB = 25619.0867 1-4 EEL = 341069.9070 VDWAALS = 216983.6729 EELEC = -2802157.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 74457.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526871.3587 EKtot = 533746.8231 EPtot = -2060618.1817 BOND = 22091.8396 ANGLE = 58320.2611 DIHED = 77501.6817 1-4 NB = 25717.1165 1-4 EEL = 341072.9216 VDWAALS = 217514.1339 EELEC = -2802836.1361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 74458.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526877.2605 EKtot = 532741.0024 EPtot = -2059618.2629 BOND = 21923.1030 ANGLE = 58623.0438 DIHED = 77397.5283 1-4 NB = 25621.9650 1-4 EEL = 340502.5208 VDWAALS = 216502.9484 EELEC = -2800189.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 74459.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526873.0229 EKtot = 532811.6211 EPtot = -2059684.6440 BOND = 22054.0872 ANGLE = 58328.8909 DIHED = 77360.4335 1-4 NB = 25611.9229 1-4 EEL = 341170.5184 VDWAALS = 217948.4251 EELEC = -2802158.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 74460.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526872.7385 EKtot = 532037.1989 EPtot = -2058909.9374 BOND = 22263.0760 ANGLE = 58249.3595 DIHED = 77557.6557 1-4 NB = 25613.2730 1-4 EEL = 340722.6133 VDWAALS = 216350.3736 EELEC = -2799666.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 74461.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526869.3029 EKtot = 532760.6108 EPtot = -2059629.9137 BOND = 22228.6032 ANGLE = 58542.3077 DIHED = 77546.8029 1-4 NB = 25666.3999 1-4 EEL = 340681.4874 VDWAALS = 217373.4519 EELEC = -2801668.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 74462.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526874.8205 EKtot = 532897.9431 EPtot = -2059772.7636 BOND = 22191.8698 ANGLE = 58150.8554 DIHED = 77461.3481 1-4 NB = 25797.0698 1-4 EEL = 340998.5182 VDWAALS = 217025.7381 EELEC = -2801398.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 74463.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526872.0633 EKtot = 533610.3617 EPtot = -2060482.4250 BOND = 22014.3510 ANGLE = 58400.8971 DIHED = 77491.5574 1-4 NB = 25685.8147 1-4 EEL = 341084.1743 VDWAALS = 216663.4956 EELEC = -2801822.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 74464.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526868.1780 EKtot = 532816.2894 EPtot = -2059684.4674 BOND = 21935.5725 ANGLE = 58550.5828 DIHED = 77520.7568 1-4 NB = 25781.9534 1-4 EEL = 341096.7518 VDWAALS = 216272.1313 EELEC = -2800842.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 74465.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526875.2428 EKtot = 532082.0371 EPtot = -2058957.2799 BOND = 21890.1174 ANGLE = 58244.2381 DIHED = 77529.4738 1-4 NB = 25691.3555 1-4 EEL = 341337.8640 VDWAALS = 217224.6432 EELEC = -2800874.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 74466.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526875.1583 EKtot = 533377.6741 EPtot = -2060252.8324 BOND = 21857.0416 ANGLE = 58277.8996 DIHED = 77620.8017 1-4 NB = 25633.4688 1-4 EEL = 341211.5132 VDWAALS = 217801.7295 EELEC = -2802655.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 74467.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526871.5741 EKtot = 533357.6352 EPtot = -2060229.2093 BOND = 21982.3218 ANGLE = 58594.2407 DIHED = 77474.8055 1-4 NB = 25544.6466 1-4 EEL = 340702.1003 VDWAALS = 216684.0768 EELEC = -2801211.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 74468.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526870.1367 EKtot = 532482.0887 EPtot = -2059352.2254 BOND = 22313.1629 ANGLE = 58428.5156 DIHED = 77364.1605 1-4 NB = 25563.0472 1-4 EEL = 340704.3558 VDWAALS = 218474.6752 EELEC = -2802200.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 74469.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526872.6761 EKtot = 532496.5329 EPtot = -2059369.2090 BOND = 22027.6477 ANGLE = 58668.7308 DIHED = 77232.2326 1-4 NB = 25664.6031 1-4 EEL = 340904.0764 VDWAALS = 216094.4974 EELEC = -2799960.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 74470.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526873.5257 EKtot = 533333.5960 EPtot = -2060207.1217 BOND = 22022.6850 ANGLE = 58369.6918 DIHED = 77432.2219 1-4 NB = 25639.9393 1-4 EEL = 340890.8302 VDWAALS = 217142.1618 EELEC = -2801704.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 74471.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526866.0276 EKtot = 532134.6295 EPtot = -2059000.6572 BOND = 22304.1692 ANGLE = 58337.1083 DIHED = 77504.0082 1-4 NB = 25766.7051 1-4 EEL = 340950.4003 VDWAALS = 216296.6560 EELEC = -2800159.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 74472.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526860.0414 EKtot = 532765.0792 EPtot = -2059625.1206 BOND = 22039.5844 ANGLE = 58492.4215 DIHED = 77451.2012 1-4 NB = 25626.3450 1-4 EEL = 340999.3845 VDWAALS = 217114.2167 EELEC = -2801348.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 74473.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526865.6771 EKtot = 532718.3027 EPtot = -2059583.9797 BOND = 22015.1279 ANGLE = 58778.7308 DIHED = 77314.4079 1-4 NB = 25709.4719 1-4 EEL = 340894.3470 VDWAALS = 216332.4073 EELEC = -2800628.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 74474.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526872.0645 EKtot = 532045.2171 EPtot = -2058917.2817 BOND = 22360.2048 ANGLE = 58469.2872 DIHED = 77625.0440 1-4 NB = 25702.7734 1-4 EEL = 340984.2039 VDWAALS = 216486.3747 EELEC = -2800545.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 74475.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526877.5720 EKtot = 532860.6306 EPtot = -2059738.2026 BOND = 21979.5561 ANGLE = 58244.6903 DIHED = 77673.1402 1-4 NB = 25612.3681 1-4 EEL = 340956.2130 VDWAALS = 217083.8237 EELEC = -2801287.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 74476.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526876.3352 EKtot = 533007.0039 EPtot = -2059883.3390 BOND = 21959.4070 ANGLE = 58545.2436 DIHED = 77569.0855 1-4 NB = 25664.5259 1-4 EEL = 341015.4625 VDWAALS = 217465.6765 EELEC = -2802102.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 74477.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526869.2018 EKtot = 532976.7716 EPtot = -2059845.9734 BOND = 22067.3292 ANGLE = 58497.3493 DIHED = 77434.3163 1-4 NB = 25747.4003 1-4 EEL = 341243.4293 VDWAALS = 217159.7053 EELEC = -2801995.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 74478.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526873.4624 EKtot = 533529.6696 EPtot = -2060403.1320 BOND = 22062.2082 ANGLE = 58281.2876 DIHED = 77501.7793 1-4 NB = 25728.5663 1-4 EEL = 341181.4194 VDWAALS = 216877.3610 EELEC = -2802035.7539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 74479.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526868.8474 EKtot = 533082.0033 EPtot = -2059950.8507 BOND = 22196.4378 ANGLE = 58418.5756 DIHED = 77409.6315 1-4 NB = 25644.1712 1-4 EEL = 340951.8354 VDWAALS = 216577.5083 EELEC = -2801149.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 74480.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526866.2651 EKtot = 532637.9109 EPtot = -2059504.1760 BOND = 22058.2859 ANGLE = 58501.8237 DIHED = 77278.2825 1-4 NB = 25567.2159 1-4 EEL = 340785.2242 VDWAALS = 217831.9739 EELEC = -2801526.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 74481.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526865.8708 EKtot = 533022.9177 EPtot = -2059888.7885 BOND = 22020.5231 ANGLE = 58596.5733 DIHED = 77510.4709 1-4 NB = 25635.9662 1-4 EEL = 341078.4930 VDWAALS = 218515.1612 EELEC = -2803245.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 74482.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526877.5910 EKtot = 533088.7724 EPtot = -2059966.3635 BOND = 22113.2977 ANGLE = 58250.6317 DIHED = 77427.1306 1-4 NB = 25742.7355 1-4 EEL = 341256.9664 VDWAALS = 217197.3057 EELEC = -2801954.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 74483.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526874.1114 EKtot = 532341.4908 EPtot = -2059215.6022 BOND = 22106.5902 ANGLE = 58673.0324 DIHED = 77631.2668 1-4 NB = 25561.5256 1-4 EEL = 340810.8092 VDWAALS = 217721.5004 EELEC = -2801720.3269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 74484.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526874.7798 EKtot = 533593.9771 EPtot = -2060468.7569 BOND = 21842.5218 ANGLE = 58162.6161 DIHED = 77549.5072 1-4 NB = 25692.2751 1-4 EEL = 341155.3864 VDWAALS = 217223.8882 EELEC = -2802094.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 74485.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526869.9694 EKtot = 532610.7191 EPtot = -2059480.6885 BOND = 21892.0208 ANGLE = 58590.3666 DIHED = 77385.0417 1-4 NB = 25742.8234 1-4 EEL = 341126.3102 VDWAALS = 216775.3539 EELEC = -2800992.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 74486.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526874.0957 EKtot = 532993.5447 EPtot = -2059867.6404 BOND = 21934.1512 ANGLE = 58608.8068 DIHED = 77397.2478 1-4 NB = 25774.7139 1-4 EEL = 340975.8580 VDWAALS = 216837.1885 EELEC = -2801395.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 74487.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526870.8440 EKtot = 533277.7615 EPtot = -2060148.6055 BOND = 22222.6724 ANGLE = 58431.9396 DIHED = 77558.0721 1-4 NB = 25556.2883 1-4 EEL = 340898.1083 VDWAALS = 217128.4046 EELEC = -2801944.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 74488.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526873.6502 EKtot = 533960.9833 EPtot = -2060834.6336 BOND = 21915.2596 ANGLE = 58359.8395 DIHED = 77595.6179 1-4 NB = 25648.4395 1-4 EEL = 340815.8126 VDWAALS = 216749.2160 EELEC = -2801918.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 74489.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526868.3292 EKtot = 532688.8304 EPtot = -2059557.1596 BOND = 21964.1086 ANGLE = 58632.6732 DIHED = 77577.4525 1-4 NB = 25709.8797 1-4 EEL = 341005.6374 VDWAALS = 216275.9756 EELEC = -2800722.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 74490.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526871.0224 EKtot = 533270.3552 EPtot = -2060141.3776 BOND = 22042.1194 ANGLE = 58490.4725 DIHED = 77550.8172 1-4 NB = 25621.3012 1-4 EEL = 340745.2237 VDWAALS = 218008.6046 EELEC = -2802599.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 74491.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526869.4931 EKtot = 532804.4541 EPtot = -2059673.9471 BOND = 22167.8692 ANGLE = 58466.6030 DIHED = 77340.6708 1-4 NB = 25732.9932 1-4 EEL = 341007.8828 VDWAALS = 217220.0228 EELEC = -2801609.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 74492.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526865.6062 EKtot = 532686.4305 EPtot = -2059552.0367 BOND = 22108.7425 ANGLE = 58710.8107 DIHED = 77442.8222 1-4 NB = 25673.4437 1-4 EEL = 341047.5031 VDWAALS = 217505.0426 EELEC = -2802040.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 74493.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526874.1315 EKtot = 532774.7619 EPtot = -2059648.8934 BOND = 21812.9197 ANGLE = 58814.4943 DIHED = 77683.7515 1-4 NB = 25725.0807 1-4 EEL = 340901.4018 VDWAALS = 216173.3022 EELEC = -2800759.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 74494.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526872.7503 EKtot = 532936.0080 EPtot = -2059808.7584 BOND = 22175.6175 ANGLE = 58520.1948 DIHED = 77582.9522 1-4 NB = 25623.8067 1-4 EEL = 341107.6874 VDWAALS = 216940.2488 EELEC = -2801759.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 74495.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526874.4454 EKtot = 532817.2732 EPtot = -2059691.7186 BOND = 22170.7153 ANGLE = 58458.9652 DIHED = 77408.4906 1-4 NB = 25636.9373 1-4 EEL = 341003.6622 VDWAALS = 217417.6122 EELEC = -2801788.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 74496.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526872.4041 EKtot = 532867.2443 EPtot = -2059739.6483 BOND = 22527.1554 ANGLE = 58397.8056 DIHED = 77505.0257 1-4 NB = 25587.6078 1-4 EEL = 341085.5253 VDWAALS = 216468.2611 EELEC = -2801311.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 74497.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526872.4016 EKtot = 532405.1963 EPtot = -2059277.5979 BOND = 21951.7860 ANGLE = 58573.4840 DIHED = 77350.0371 1-4 NB = 25754.2859 1-4 EEL = 341055.0264 VDWAALS = 217802.4164 EELEC = -2801764.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 74498.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526872.0725 EKtot = 532589.1780 EPtot = -2059461.2506 BOND = 22154.0973 ANGLE = 58443.5467 DIHED = 77431.4033 1-4 NB = 25696.9790 1-4 EEL = 341046.8166 VDWAALS = 216286.4475 EELEC = -2800520.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 74499.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526866.7160 EKtot = 533404.4704 EPtot = -2060271.1864 BOND = 22170.5971 ANGLE = 58279.9422 DIHED = 77524.9511 1-4 NB = 25666.3982 1-4 EEL = 340910.9065 VDWAALS = 218683.0511 EELEC = -2803507.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 74500.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526869.6372 EKtot = 533631.4420 EPtot = -2060501.0792 BOND = 21959.4260 ANGLE = 58592.2679 DIHED = 77287.7360 1-4 NB = 25816.0470 1-4 EEL = 341070.0078 VDWAALS = 217445.2242 EELEC = -2802671.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 74501.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526868.4476 EKtot = 533217.7284 EPtot = -2060086.1760 BOND = 22061.9560 ANGLE = 58602.2030 DIHED = 77658.4056 1-4 NB = 25704.2669 1-4 EEL = 340944.7490 VDWAALS = 218013.7610 EELEC = -2803071.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 74502.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526871.1223 EKtot = 533615.2121 EPtot = -2060486.3345 BOND = 21971.7582 ANGLE = 58418.4889 DIHED = 77463.9424 1-4 NB = 25826.4370 1-4 EEL = 340827.8266 VDWAALS = 217230.4738 EELEC = -2802225.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 74503.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526861.8895 EKtot = 532621.6648 EPtot = -2059483.5543 BOND = 22268.1273 ANGLE = 58500.7166 DIHED = 77329.0582 1-4 NB = 25615.0544 1-4 EEL = 340713.8625 VDWAALS = 217125.3624 EELEC = -2801035.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 74504.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526870.4561 EKtot = 533021.4601 EPtot = -2059891.9162 BOND = 21882.0575 ANGLE = 58512.7769 DIHED = 77265.5492 1-4 NB = 25804.1236 1-4 EEL = 341106.9890 VDWAALS = 217218.0324 EELEC = -2801681.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 74505.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526870.2089 EKtot = 533365.4838 EPtot = -2060235.6927 BOND = 21947.0240 ANGLE = 58488.2886 DIHED = 77288.0751 1-4 NB = 25766.6522 1-4 EEL = 341035.2184 VDWAALS = 217541.4540 EELEC = -2802302.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 74506.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526871.4359 EKtot = 532290.4349 EPtot = -2059161.8709 BOND = 21956.7200 ANGLE = 58475.4963 DIHED = 77478.7848 1-4 NB = 25621.0277 1-4 EEL = 341002.0296 VDWAALS = 216536.5740 EELEC = -2800232.5033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 74507.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526869.4408 EKtot = 532813.1237 EPtot = -2059682.5645 BOND = 21955.5012 ANGLE = 58799.1582 DIHED = 77150.1759 1-4 NB = 25708.0017 1-4 EEL = 340900.6783 VDWAALS = 217669.3049 EELEC = -2801865.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 74508.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526871.8407 EKtot = 532718.9843 EPtot = -2059590.8250 BOND = 21986.1197 ANGLE = 58459.0594 DIHED = 77510.6737 1-4 NB = 25683.8936 1-4 EEL = 340836.8930 VDWAALS = 217442.1617 EELEC = -2801509.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 74509.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526868.3035 EKtot = 532241.9378 EPtot = -2059110.2413 BOND = 21970.7233 ANGLE = 58341.1982 DIHED = 77407.4880 1-4 NB = 25790.4416 1-4 EEL = 341254.4819 VDWAALS = 218671.5350 EELEC = -2802546.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 74510.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526873.1553 EKtot = 532605.6700 EPtot = -2059478.8253 BOND = 22040.9992 ANGLE = 58421.8855 DIHED = 77441.7492 1-4 NB = 25751.7432 1-4 EEL = 341123.3262 VDWAALS = 218149.6587 EELEC = -2802408.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 74511.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526866.8248 EKtot = 532567.7435 EPtot = -2059434.5682 BOND = 21801.8860 ANGLE = 58560.2904 DIHED = 77362.2614 1-4 NB = 25514.1897 1-4 EEL = 341079.4166 VDWAALS = 216272.6242 EELEC = -2800025.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 74512.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526869.8572 EKtot = 533065.0342 EPtot = -2059934.8914 BOND = 21933.1534 ANGLE = 58461.2664 DIHED = 77241.6144 1-4 NB = 25754.1698 1-4 EEL = 341195.5497 VDWAALS = 217164.3239 EELEC = -2801684.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 74513.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526868.7829 EKtot = 533641.6729 EPtot = -2060510.4558 BOND = 22221.3273 ANGLE = 58325.0033 DIHED = 77410.7704 1-4 NB = 25715.7360 1-4 EEL = 341192.2869 VDWAALS = 216538.3269 EELEC = -2801913.9066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 74514.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526868.6514 EKtot = 532872.0257 EPtot = -2059740.6771 BOND = 21923.9143 ANGLE = 58779.7917 DIHED = 77480.2156 1-4 NB = 25731.5538 1-4 EEL = 341220.6021 VDWAALS = 217851.8676 EELEC = -2802728.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 74515.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526866.7294 EKtot = 533013.1765 EPtot = -2059879.9059 BOND = 22000.7292 ANGLE = 58392.1347 DIHED = 77425.3913 1-4 NB = 25705.4825 1-4 EEL = 341043.1477 VDWAALS = 218302.9025 EELEC = -2802749.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 74516.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526870.9991 EKtot = 532379.0933 EPtot = -2059250.0923 BOND = 22044.3677 ANGLE = 58149.2714 DIHED = 77446.2716 1-4 NB = 25857.0471 1-4 EEL = 341348.1664 VDWAALS = 217277.6839 EELEC = -2801372.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 74517.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526871.0732 EKtot = 533619.9863 EPtot = -2060491.0596 BOND = 21765.0040 ANGLE = 58369.0706 DIHED = 77415.7015 1-4 NB = 25777.7201 1-4 EEL = 341117.7931 VDWAALS = 216663.3893 EELEC = -2801599.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 74518.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526865.2409 EKtot = 532525.1731 EPtot = -2059390.4140 BOND = 22245.1421 ANGLE = 58221.2978 DIHED = 77454.1296 1-4 NB = 25592.9533 1-4 EEL = 340894.5031 VDWAALS = 217881.2217 EELEC = -2801679.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 74519.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526870.9492 EKtot = 532851.8747 EPtot = -2059722.8239 BOND = 22249.6659 ANGLE = 58309.4274 DIHED = 77451.5263 1-4 NB = 25606.5365 1-4 EEL = 340884.0356 VDWAALS = 216675.1912 EELEC = -2800899.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 74520.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526871.5711 EKtot = 532880.0508 EPtot = -2059751.6219 BOND = 21936.6292 ANGLE = 58449.3413 DIHED = 77438.0731 1-4 NB = 25795.0515 1-4 EEL = 340977.7428 VDWAALS = 216696.5862 EELEC = -2801045.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 74521.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526873.5042 EKtot = 533266.2520 EPtot = -2060139.7562 BOND = 21906.1737 ANGLE = 58351.7876 DIHED = 77583.4652 1-4 NB = 25676.9904 1-4 EEL = 340998.3460 VDWAALS = 217454.2547 EELEC = -2802110.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 74522.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526867.8926 EKtot = 533012.4665 EPtot = -2059880.3592 BOND = 22219.1063 ANGLE = 58478.9565 DIHED = 77501.6050 1-4 NB = 25614.3697 1-4 EEL = 340763.4643 VDWAALS = 217274.6064 EELEC = -2801732.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 74523.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526868.0647 EKtot = 532658.0712 EPtot = -2059526.1359 BOND = 21848.1286 ANGLE = 58624.4598 DIHED = 77453.7239 1-4 NB = 25686.8447 1-4 EEL = 340932.0846 VDWAALS = 217387.6969 EELEC = -2801459.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 74524.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526868.7162 EKtot = 533686.7391 EPtot = -2060555.4552 BOND = 22113.3021 ANGLE = 58647.8348 DIHED = 77262.0323 1-4 NB = 25689.1678 1-4 EEL = 340855.4981 VDWAALS = 217816.1891 EELEC = -2802939.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 74525.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526867.5414 EKtot = 533282.4001 EPtot = -2060149.9416 BOND = 22091.0078 ANGLE = 58661.1614 DIHED = 77311.2049 1-4 NB = 25638.5138 1-4 EEL = 341140.5332 VDWAALS = 217252.6156 EELEC = -2802244.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 74526.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526869.3766 EKtot = 533223.6763 EPtot = -2060093.0529 BOND = 22070.7498 ANGLE = 58805.7210 DIHED = 77437.7676 1-4 NB = 25666.8675 1-4 EEL = 341085.5697 VDWAALS = 217763.9474 EELEC = -2802923.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 74527.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526866.8399 EKtot = 532250.9513 EPtot = -2059117.7912 BOND = 22129.8526 ANGLE = 58727.2405 DIHED = 77502.3085 1-4 NB = 25575.0299 1-4 EEL = 341079.2343 VDWAALS = 217589.8379 EELEC = -2801721.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 74528.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526873.8891 EKtot = 533033.4821 EPtot = -2059907.3711 BOND = 22142.4693 ANGLE = 58392.2672 DIHED = 77300.0760 1-4 NB = 25769.7272 1-4 EEL = 341210.4179 VDWAALS = 218139.5636 EELEC = -2802861.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 74529.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526866.8882 EKtot = 533121.5623 EPtot = -2059988.4505 BOND = 22041.9804 ANGLE = 58760.9076 DIHED = 77302.0582 1-4 NB = 25700.3980 1-4 EEL = 341005.4567 VDWAALS = 217807.4371 EELEC = -2802606.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 74530.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526867.6730 EKtot = 533587.2628 EPtot = -2060454.9359 BOND = 22016.8879 ANGLE = 58269.1332 DIHED = 77424.1033 1-4 NB = 25749.8195 1-4 EEL = 341009.5872 VDWAALS = 216310.7415 EELEC = -2801235.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 74531.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526871.8630 EKtot = 532822.0464 EPtot = -2059693.9094 BOND = 21945.2636 ANGLE = 58681.3321 DIHED = 77383.1372 1-4 NB = 25590.3520 1-4 EEL = 340974.8625 VDWAALS = 217655.9454 EELEC = -2801924.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 74532.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526871.5247 EKtot = 533596.3931 EPtot = -2060467.9179 BOND = 21998.0338 ANGLE = 58700.2424 DIHED = 77519.3537 1-4 NB = 25612.2174 1-4 EEL = 340922.6957 VDWAALS = 218017.1554 EELEC = -2803237.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 74533.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526869.3145 EKtot = 532560.8971 EPtot = -2059430.2117 BOND = 22232.6661 ANGLE = 58408.1376 DIHED = 77465.7642 1-4 NB = 25688.1230 1-4 EEL = 341149.2786 VDWAALS = 218366.2287 EELEC = -2802740.4098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 74534.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526867.3716 EKtot = 533368.3434 EPtot = -2060235.7151 BOND = 22201.5712 ANGLE = 58069.4112 DIHED = 77469.6610 1-4 NB = 25688.6988 1-4 EEL = 341273.4430 VDWAALS = 217787.2456 EELEC = -2802725.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 74535.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526869.5790 EKtot = 532029.1804 EPtot = -2058898.7594 BOND = 22006.2655 ANGLE = 58572.1121 DIHED = 77640.7763 1-4 NB = 25666.8413 1-4 EEL = 340922.9337 VDWAALS = 218385.0883 EELEC = -2802092.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 74536.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526868.7226 EKtot = 532790.0147 EPtot = -2059658.7373 BOND = 22024.3789 ANGLE = 58737.5187 DIHED = 77531.0033 1-4 NB = 25647.2210 1-4 EEL = 341114.6060 VDWAALS = 217227.6628 EELEC = -2801941.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 74537.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526866.5465 EKtot = 533166.3500 EPtot = -2060032.8965 BOND = 22034.8043 ANGLE = 58626.0282 DIHED = 77637.7516 1-4 NB = 25688.6149 1-4 EEL = 341226.0215 VDWAALS = 218719.3394 EELEC = -2803965.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 74538.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526869.6882 EKtot = 533004.1958 EPtot = -2059873.8840 BOND = 22004.0126 ANGLE = 58381.9290 DIHED = 77428.8370 1-4 NB = 25764.1371 1-4 EEL = 341087.0703 VDWAALS = 216487.9489 EELEC = -2801027.8189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 74539.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526872.6868 EKtot = 533436.6953 EPtot = -2060309.3821 BOND = 22157.6628 ANGLE = 58424.4492 DIHED = 77311.7230 1-4 NB = 25670.3849 1-4 EEL = 341017.9781 VDWAALS = 216358.4107 EELEC = -2801249.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 74540.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526867.0373 EKtot = 532595.4472 EPtot = -2059462.4845 BOND = 22126.4232 ANGLE = 58716.4985 DIHED = 77321.3376 1-4 NB = 25593.6881 1-4 EEL = 340966.5312 VDWAALS = 216553.6438 EELEC = -2800740.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 74541.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526864.7545 EKtot = 532744.7782 EPtot = -2059609.5327 BOND = 22091.5890 ANGLE = 58786.0825 DIHED = 77411.6451 1-4 NB = 25723.8266 1-4 EEL = 340964.8398 VDWAALS = 217507.4697 EELEC = -2802094.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 74542.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526867.1014 EKtot = 533523.1876 EPtot = -2060390.2891 BOND = 22093.0884 ANGLE = 58520.1074 DIHED = 77453.5275 1-4 NB = 25598.3446 1-4 EEL = 341171.1036 VDWAALS = 217706.4709 EELEC = -2802932.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 74543.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526864.9495 EKtot = 532657.4924 EPtot = -2059522.4419 BOND = 22064.5961 ANGLE = 58534.7192 DIHED = 77393.4034 1-4 NB = 25801.6085 1-4 EEL = 341172.6944 VDWAALS = 216863.5664 EELEC = -2801353.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 74544.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526863.7126 EKtot = 532916.8655 EPtot = -2059780.5781 BOND = 21922.8978 ANGLE = 59054.2268 DIHED = 77456.8732 1-4 NB = 25649.9776 1-4 EEL = 340982.5587 VDWAALS = 216579.7148 EELEC = -2801426.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 74545.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526869.5210 EKtot = 532389.5932 EPtot = -2059259.1142 BOND = 22145.0725 ANGLE = 58564.8332 DIHED = 77611.7933 1-4 NB = 25739.6139 1-4 EEL = 341319.2972 VDWAALS = 217761.7726 EELEC = -2802401.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 74546.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1526863.9295 EKtot = 531950.0885 EPtot = -2058814.0180 BOND = 22239.7735 ANGLE = 59016.8911 DIHED = 77620.7511 1-4 NB = 25669.7426 1-4 EEL = 340986.3413 VDWAALS = 217688.4582 EELEC = -2802035.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 74547.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526875.4366 EKtot = 532760.5650 EPtot = -2059636.0016 BOND = 21979.9000 ANGLE = 58668.5307 DIHED = 77255.2062 1-4 NB = 25731.8321 1-4 EEL = 341244.7088 VDWAALS = 217407.4536 EELEC = -2801923.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 74548.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526867.9120 EKtot = 533112.2961 EPtot = -2059980.2081 BOND = 22016.2344 ANGLE = 58440.0025 DIHED = 77475.4054 1-4 NB = 25741.1965 1-4 EEL = 341111.2141 VDWAALS = 217405.1982 EELEC = -2802169.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 74549.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1526863.2154 EKtot = 531779.0195 EPtot = -2058642.2350 BOND = 22069.3574 ANGLE = 58561.8873 DIHED = 77349.6929 1-4 NB = 25757.2562 1-4 EEL = 341186.6831 VDWAALS = 215847.4846 EELEC = -2799414.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 74550.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526867.3545 EKtot = 533274.5769 EPtot = -2060141.9314 BOND = 22115.2050 ANGLE = 58431.0232 DIHED = 77378.5370 1-4 NB = 25615.0888 1-4 EEL = 340885.8843 VDWAALS = 216989.7580 EELEC = -2801557.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 74551.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526871.3982 EKtot = 532910.6001 EPtot = -2059781.9983 BOND = 22204.5963 ANGLE = 58330.5301 DIHED = 77365.4586 1-4 NB = 25678.3916 1-4 EEL = 340696.0158 VDWAALS = 216993.4578 EELEC = -2801050.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 74552.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526868.9725 EKtot = 533409.2373 EPtot = -2060278.2098 BOND = 22069.9404 ANGLE = 58494.7785 DIHED = 77468.8138 1-4 NB = 25579.1868 1-4 EEL = 340719.9342 VDWAALS = 219028.9202 EELEC = -2803639.7838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 74553.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526866.3401 EKtot = 532682.1488 EPtot = -2059548.4889 BOND = 22034.5059 ANGLE = 58428.2976 DIHED = 77301.4412 1-4 NB = 25734.1994 1-4 EEL = 341462.5106 VDWAALS = 217387.6936 EELEC = -2801897.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 74554.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526861.7818 EKtot = 532605.4774 EPtot = -2059467.2592 BOND = 22077.4111 ANGLE = 58503.8800 DIHED = 77447.3166 1-4 NB = 25698.0983 1-4 EEL = 340828.5879 VDWAALS = 216732.5330 EELEC = -2800755.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 74555.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526866.7292 EKtot = 532939.5145 EPtot = -2059806.2437 BOND = 21930.0923 ANGLE = 58676.5542 DIHED = 77498.4927 1-4 NB = 25780.3209 1-4 EEL = 341187.6527 VDWAALS = 217702.2016 EELEC = -2802581.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 74556.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526866.7390 EKtot = 532648.3844 EPtot = -2059515.1234 BOND = 22139.9934 ANGLE = 58301.6387 DIHED = 77517.7383 1-4 NB = 25707.4310 1-4 EEL = 341020.6760 VDWAALS = 217397.9201 EELEC = -2801600.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 74557.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526863.0069 EKtot = 533105.6190 EPtot = -2059968.6258 BOND = 21857.2469 ANGLE = 58399.9874 DIHED = 77288.9210 1-4 NB = 25690.8995 1-4 EEL = 341147.1375 VDWAALS = 216530.3357 EELEC = -2800883.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 74558.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526869.9977 EKtot = 533484.1536 EPtot = -2060354.1513 BOND = 21886.3034 ANGLE = 58195.8486 DIHED = 77383.5943 1-4 NB = 25734.3099 1-4 EEL = 341258.0989 VDWAALS = 216794.1322 EELEC = -2801606.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 74559.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526870.4267 EKtot = 532944.0213 EPtot = -2059814.4480 BOND = 21917.8802 ANGLE = 58086.1161 DIHED = 77528.7407 1-4 NB = 25614.5950 1-4 EEL = 341154.5934 VDWAALS = 216714.9157 EELEC = -2800831.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 74560.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526869.4136 EKtot = 532638.8837 EPtot = -2059508.2973 BOND = 22060.4713 ANGLE = 58279.0448 DIHED = 77423.0184 1-4 NB = 25577.9462 1-4 EEL = 340970.9301 VDWAALS = 217593.7393 EELEC = -2801413.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 74561.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526861.1123 EKtot = 532939.2529 EPtot = -2059800.3652 BOND = 21900.6616 ANGLE = 58525.4254 DIHED = 77222.6871 1-4 NB = 25810.4659 1-4 EEL = 341290.2910 VDWAALS = 216728.3789 EELEC = -2801278.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 74562.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526866.7935 EKtot = 533145.1192 EPtot = -2060011.9126 BOND = 21883.0916 ANGLE = 58577.6698 DIHED = 77460.7194 1-4 NB = 25653.5146 1-4 EEL = 341099.9653 VDWAALS = 218038.3677 EELEC = -2802725.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 74563.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526872.1684 EKtot = 533767.0162 EPtot = -2060639.1847 BOND = 22058.4659 ANGLE = 58419.3551 DIHED = 77282.6391 1-4 NB = 25654.6405 1-4 EEL = 341027.7704 VDWAALS = 216256.4402 EELEC = -2801338.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 74564.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526870.0501 EKtot = 532740.9726 EPtot = -2059611.0227 BOND = 21981.0028 ANGLE = 58641.4708 DIHED = 77364.0785 1-4 NB = 25607.2455 1-4 EEL = 341136.1824 VDWAALS = 216800.5323 EELEC = -2801141.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 74565.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526866.2108 EKtot = 532694.3174 EPtot = -2059560.5282 BOND = 22121.2414 ANGLE = 58436.0650 DIHED = 77324.4257 1-4 NB = 25670.5589 1-4 EEL = 341036.5986 VDWAALS = 218656.5491 EELEC = -2802805.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 74566.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526860.8386 EKtot = 532542.9562 EPtot = -2059403.7947 BOND = 22204.7434 ANGLE = 58528.1423 DIHED = 77314.1052 1-4 NB = 25698.6792 1-4 EEL = 341344.5419 VDWAALS = 218329.2064 EELEC = -2802823.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 74567.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526871.2619 EKtot = 532763.0076 EPtot = -2059634.2695 BOND = 21953.9653 ANGLE = 58430.1765 DIHED = 77428.7244 1-4 NB = 25588.0482 1-4 EEL = 340961.7320 VDWAALS = 216859.2527 EELEC = -2800856.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 74568.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526865.6599 EKtot = 532122.9628 EPtot = -2058988.6227 BOND = 21795.6620 ANGLE = 58410.2397 DIHED = 77438.7106 1-4 NB = 25607.9533 1-4 EEL = 341044.5723 VDWAALS = 218253.3318 EELEC = -2801539.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 74569.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526865.9504 EKtot = 533715.7818 EPtot = -2060581.7322 BOND = 22320.4373 ANGLE = 58284.9617 DIHED = 77158.2826 1-4 NB = 25524.2963 1-4 EEL = 341310.9545 VDWAALS = 217841.0306 EELEC = -2803021.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 74570.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526872.5675 EKtot = 533344.9690 EPtot = -2060217.5365 BOND = 22066.9425 ANGLE = 58376.1103 DIHED = 77429.7835 1-4 NB = 25610.1315 1-4 EEL = 341336.8629 VDWAALS = 217597.8441 EELEC = -2802635.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 74571.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526866.8064 EKtot = 532885.2377 EPtot = -2059752.0441 BOND = 22112.3866 ANGLE = 58461.0650 DIHED = 77430.5543 1-4 NB = 25667.3468 1-4 EEL = 341010.2057 VDWAALS = 217192.6982 EELEC = -2801626.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 74572.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526866.7921 EKtot = 533627.8829 EPtot = -2060494.6749 BOND = 22133.6961 ANGLE = 58491.1909 DIHED = 77355.1712 1-4 NB = 25742.3419 1-4 EEL = 341464.1957 VDWAALS = 217742.9669 EELEC = -2803424.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 74573.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526868.1619 EKtot = 533018.3097 EPtot = -2059886.4717 BOND = 22203.7277 ANGLE = 58550.9931 DIHED = 77426.6141 1-4 NB = 25614.4534 1-4 EEL = 340965.9047 VDWAALS = 217163.6345 EELEC = -2801811.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 74574.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526867.0620 EKtot = 532873.2602 EPtot = -2059740.3222 BOND = 21955.5709 ANGLE = 58724.5418 DIHED = 77328.4460 1-4 NB = 25666.6199 1-4 EEL = 341376.4684 VDWAALS = 216781.2305 EELEC = -2801573.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 74575.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526871.7687 EKtot = 533786.9030 EPtot = -2060658.6717 BOND = 22085.3544 ANGLE = 58505.3231 DIHED = 77353.9593 1-4 NB = 25533.7751 1-4 EEL = 340976.0635 VDWAALS = 217009.7062 EELEC = -2802122.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 74576.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526871.3654 EKtot = 532503.0682 EPtot = -2059374.4336 BOND = 22055.7095 ANGLE = 58240.5258 DIHED = 77470.0990 1-4 NB = 25594.0563 1-4 EEL = 341077.1988 VDWAALS = 216119.9581 EELEC = -2799931.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 74577.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526867.5578 EKtot = 533464.4567 EPtot = -2060332.0145 BOND = 21997.9128 ANGLE = 58647.0754 DIHED = 77330.7107 1-4 NB = 25574.0541 1-4 EEL = 340870.5510 VDWAALS = 217104.4714 EELEC = -2801856.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 74578.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526870.3661 EKtot = 533370.6498 EPtot = -2060241.0158 BOND = 21967.3069 ANGLE = 58630.8749 DIHED = 77321.0309 1-4 NB = 25644.8375 1-4 EEL = 341344.6921 VDWAALS = 217587.8636 EELEC = -2802737.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 74579.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526870.3507 EKtot = 532651.2472 EPtot = -2059521.5979 BOND = 21975.8602 ANGLE = 58449.7746 DIHED = 77504.1380 1-4 NB = 25603.9566 1-4 EEL = 341187.0507 VDWAALS = 216786.4656 EELEC = -2801028.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 74580.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526873.5516 EKtot = 532151.1337 EPtot = -2059024.6853 BOND = 22042.0843 ANGLE = 58254.3434 DIHED = 77473.4412 1-4 NB = 25727.0079 1-4 EEL = 341393.7242 VDWAALS = 216872.1237 EELEC = -2800787.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 74581.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526872.2087 EKtot = 532227.9095 EPtot = -2059100.1183 BOND = 22006.2163 ANGLE = 58631.1403 DIHED = 77287.1249 1-4 NB = 25711.6309 1-4 EEL = 341210.0318 VDWAALS = 217743.8845 EELEC = -2801690.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 74582.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526867.2725 EKtot = 532503.8282 EPtot = -2059371.1007 BOND = 22171.8459 ANGLE = 58613.8865 DIHED = 77236.1657 1-4 NB = 25685.8847 1-4 EEL = 341170.7324 VDWAALS = 215987.6277 EELEC = -2800237.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 74583.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526867.6660 EKtot = 533020.8189 EPtot = -2059888.4849 BOND = 22284.5549 ANGLE = 58671.4367 DIHED = 77319.2592 1-4 NB = 25622.4998 1-4 EEL = 340959.0154 VDWAALS = 216544.8833 EELEC = -2801290.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 74584.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526866.3062 EKtot = 532751.0297 EPtot = -2059617.3359 BOND = 21870.0808 ANGLE = 58558.9904 DIHED = 77470.5882 1-4 NB = 25681.5126 1-4 EEL = 341278.1777 VDWAALS = 217875.4645 EELEC = -2802352.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 74585.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526861.8191 EKtot = 533362.1389 EPtot = -2060223.9580 BOND = 22102.6629 ANGLE = 58524.1248 DIHED = 77431.9889 1-4 NB = 25702.9245 1-4 EEL = 341159.1957 VDWAALS = 215439.7031 EELEC = -2800584.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 74586.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526871.4501 EKtot = 533264.1199 EPtot = -2060135.5700 BOND = 22154.6500 ANGLE = 58223.4133 DIHED = 77356.2757 1-4 NB = 25847.4305 1-4 EEL = 341262.6701 VDWAALS = 217152.4730 EELEC = -2802132.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 74587.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526872.0926 EKtot = 532733.2849 EPtot = -2059605.3775 BOND = 21999.8468 ANGLE = 58424.6560 DIHED = 77266.6285 1-4 NB = 25682.0834 1-4 EEL = 341246.5607 VDWAALS = 216669.6823 EELEC = -2800894.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 74588.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526867.8987 EKtot = 532559.1709 EPtot = -2059427.0696 BOND = 21993.8363 ANGLE = 58519.9767 DIHED = 77648.0635 1-4 NB = 25812.3696 1-4 EEL = 341270.3752 VDWAALS = 217246.7873 EELEC = -2801918.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 74589.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526870.1991 EKtot = 533767.9368 EPtot = -2060638.1359 BOND = 22010.7697 ANGLE = 58291.8144 DIHED = 77253.5896 1-4 NB = 25805.0005 1-4 EEL = 341233.4448 VDWAALS = 216973.5479 EELEC = -2802206.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 74590.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526868.1253 EKtot = 532536.0937 EPtot = -2059404.2190 BOND = 22353.1956 ANGLE = 58375.6288 DIHED = 77407.4706 1-4 NB = 25657.0764 1-4 EEL = 341226.4394 VDWAALS = 217949.2841 EELEC = -2802373.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 74591.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526861.8481 EKtot = 532406.6487 EPtot = -2059268.4968 BOND = 22002.6005 ANGLE = 58634.5529 DIHED = 77466.6351 1-4 NB = 25659.5453 1-4 EEL = 341261.1655 VDWAALS = 217366.8818 EELEC = -2801659.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 74592.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526860.5473 EKtot = 532956.9459 EPtot = -2059817.4931 BOND = 22181.6622 ANGLE = 58345.6616 DIHED = 77551.1584 1-4 NB = 25528.8015 1-4 EEL = 341334.2767 VDWAALS = 216942.0146 EELEC = -2801701.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 74593.000 TEMP(K) = 347.55 PRESS = 0.0 Etot = -1526863.9571 EKtot = 531658.9742 EPtot = -2058522.9314 BOND = 22207.2273 ANGLE = 58214.5211 DIHED = 77520.3080 1-4 NB = 25695.3707 1-4 EEL = 341314.4071 VDWAALS = 216327.0470 EELEC = -2799801.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 74594.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526862.6403 EKtot = 533212.0632 EPtot = -2060074.7035 BOND = 22017.8216 ANGLE = 58358.6932 DIHED = 77379.1479 1-4 NB = 25593.8478 1-4 EEL = 341163.5763 VDWAALS = 217299.2367 EELEC = -2801887.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 74595.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526860.4750 EKtot = 532575.5091 EPtot = -2059435.9841 BOND = 22111.6265 ANGLE = 58425.2357 DIHED = 77365.9125 1-4 NB = 25731.3296 1-4 EEL = 341180.0390 VDWAALS = 217419.3236 EELEC = -2801669.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 74596.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526866.1004 EKtot = 532698.0007 EPtot = -2059564.1011 BOND = 21999.1111 ANGLE = 58492.4808 DIHED = 77323.4361 1-4 NB = 25658.1910 1-4 EEL = 341260.8258 VDWAALS = 216826.8958 EELEC = -2801125.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 74597.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526860.5430 EKtot = 533230.7192 EPtot = -2060091.2622 BOND = 21963.9376 ANGLE = 58284.1882 DIHED = 77320.9794 1-4 NB = 25727.9939 1-4 EEL = 341486.0533 VDWAALS = 217785.3516 EELEC = -2802659.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 74598.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526860.4728 EKtot = 532535.6987 EPtot = -2059396.1715 BOND = 21999.0420 ANGLE = 58663.4967 DIHED = 77448.5480 1-4 NB = 25701.6979 1-4 EEL = 341168.0927 VDWAALS = 217656.5835 EELEC = -2802033.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 74599.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526866.8678 EKtot = 532983.2617 EPtot = -2059850.1294 BOND = 21910.4079 ANGLE = 58512.3743 DIHED = 77394.6992 1-4 NB = 25696.0726 1-4 EEL = 341287.0658 VDWAALS = 216119.9237 EELEC = -2800770.6730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 74600.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526868.1746 EKtot = 532634.5561 EPtot = -2059502.7307 BOND = 21980.4306 ANGLE = 58804.8118 DIHED = 77152.0159 1-4 NB = 25545.2270 1-4 EEL = 340931.4173 VDWAALS = 217295.5529 EELEC = -2801212.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 74600.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526874.4518 EKtot = 532917.8190 EPtot = -2059792.2708 BOND = 22059.3073 ANGLE = 58490.4839 DIHED = 77423.2305 1-4 NB = 25678.3183 1-4 EEL = 341076.2491 VDWAALS = 217223.1811 EELEC = -2801743.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 74600.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 6.1735 EKtot = 465.1726 EPtot = 466.2040 BOND = 123.3116 ANGLE = 192.4817 DIHED = 104.3533 1-4 NB = 73.6861 1-4 EEL = 174.1328 VDWAALS = 689.8946 EELEC = 883.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 6.3693 Ewald error estimate: 0.2002E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11760.21 25.63 | Nonbond 31999.95 69.75 | Bond 11.85 0.03 | Angle 96.32 0.21 | Dihedral 386.54 0.84 | Shake 832.37 1.81 | RunMD 788.98 1.72 | Other 0.65 0.00 | ------------------------------ | Total 45876.86 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4368.93 9.52 | Build List 1482.75 3.23 | --------------------------------- | Total 5851.69 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16433.16 35.82 | Exclude Masked 441.83 0.96 | Other 1480.13 3.23 | --------------------------------- | Total 18355.11 40.01 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 523.09 1.14 | Grid Charges 546.74 1.19 | Scalar Sum 1976.76 4.31 | Gradient Sum 817.30 1.78 | FFT 3692.92 8.05 | --------------------------------- | Total 7556.81 16.47 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.08 0.48 | Image Reassign 16.09 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 235.94 0.51 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 47836.33 seconds | Master Total CPU time: 47842.27 seconds 13.29 hours | Master Setup wall time: 8 seconds | Master NonSetup wall time: 47923 seconds | Master Total wall time: 47931 seconds 13.31 hours