------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/26/2009 at 18:03:35 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod184.out | INPCRD: 121_1XCK_chainA_apo_prod183.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod184.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod184.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 = 1000000, 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 = 41.506 | New format PARM file being parsed. | Version = 1.000 Date = 04/07/08 Time = 13:13:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 81053 NTYPES = 16 NBONH = 77197 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 140830 NRES = 24930 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 15 15 15 | Direct force subcell size = 6.7779 6.7779 6.7779 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 = 1000000, 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 = 101.668 Box Y = 101.668 Box Z = 101.668 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 108 NFFT2 = 108 NFFT3 = 108 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 =182050.000 ps Number of triangulated 3-point waters found: 24406 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 2668127 | Integers 2680572 | Nonbonded Pairs Initial Allocation: 496196 | Running AMBER/MPI version on 128 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) = 182051.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195614.4533 EKtot = 50133.2893 EPtot = -245747.7426 BOND = 1429.9105 ANGLE = 3677.3125 DIHED = 5352.3842 1-4 NB = 1794.0309 1-4 EEL = 24386.3020 VDWAALS = 30090.2813 EELEC = -312477.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 182052.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195612.9511 EKtot = 49793.1994 EPtot = -245406.1505 BOND = 1390.2739 ANGLE = 3703.1854 DIHED = 5390.9180 1-4 NB = 1797.6866 1-4 EEL = 24352.4334 VDWAALS = 30139.7428 EELEC = -312180.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 182053.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195614.8954 EKtot = 49897.3720 EPtot = -245512.2675 BOND = 1361.5030 ANGLE = 3662.3822 DIHED = 5381.7240 1-4 NB = 1776.3565 1-4 EEL = 24347.3782 VDWAALS = 29673.2986 EELEC = -311714.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 182054.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195613.3101 EKtot = 49894.0782 EPtot = -245507.3883 BOND = 1391.4051 ANGLE = 3700.5929 DIHED = 5372.8280 1-4 NB = 1785.9311 1-4 EEL = 24270.7416 VDWAALS = 29896.4457 EELEC = -311925.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 182055.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195614.4134 EKtot = 49940.9463 EPtot = -245555.3597 BOND = 1376.1509 ANGLE = 3675.2118 DIHED = 5398.7611 1-4 NB = 1809.3635 1-4 EEL = 24348.0364 VDWAALS = 29368.1548 EELEC = -311531.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 182056.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195613.9254 EKtot = 49841.9503 EPtot = -245455.8758 BOND = 1369.9757 ANGLE = 3684.3845 DIHED = 5356.3755 1-4 NB = 1794.1511 1-4 EEL = 24325.0438 VDWAALS = 29209.5767 EELEC = -311195.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 182057.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195613.7377 EKtot = 49757.5946 EPtot = -245371.3323 BOND = 1344.9689 ANGLE = 3738.2834 DIHED = 5384.1274 1-4 NB = 1763.4869 1-4 EEL = 24293.7916 VDWAALS = 29835.2332 EELEC = -311731.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 182058.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195612.3735 EKtot = 49703.6585 EPtot = -245316.0320 BOND = 1390.2548 ANGLE = 3717.3652 DIHED = 5387.2297 1-4 NB = 1786.1318 1-4 EEL = 24338.5523 VDWAALS = 29873.6413 EELEC = -311809.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 182059.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195614.5953 EKtot = 49936.5917 EPtot = -245551.1870 BOND = 1356.2273 ANGLE = 3635.4240 DIHED = 5381.4589 1-4 NB = 1804.1298 1-4 EEL = 24345.7862 VDWAALS = 29623.7453 EELEC = -311697.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 182060.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195614.1700 EKtot = 49872.2663 EPtot = -245486.4363 BOND = 1392.6466 ANGLE = 3723.1498 DIHED = 5374.7104 1-4 NB = 1761.6650 1-4 EEL = 24400.7232 VDWAALS = 29958.9513 EELEC = -312098.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 182061.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195614.7728 EKtot = 50042.5894 EPtot = -245657.3622 BOND = 1400.7725 ANGLE = 3703.8708 DIHED = 5427.8004 1-4 NB = 1787.3864 1-4 EEL = 24328.1068 VDWAALS = 30186.6576 EELEC = -312491.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 182062.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195614.5544 EKtot = 49925.4930 EPtot = -245540.0473 BOND = 1369.6415 ANGLE = 3693.1201 DIHED = 5426.7182 1-4 NB = 1802.0009 1-4 EEL = 24407.8607 VDWAALS = 30078.1936 EELEC = -312317.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 182063.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195614.5610 EKtot = 49845.8777 EPtot = -245460.4387 BOND = 1399.5434 ANGLE = 3724.1117 DIHED = 5378.8985 1-4 NB = 1769.8030 1-4 EEL = 24343.6959 VDWAALS = 29384.3262 EELEC = -311460.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 182064.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195614.7346 EKtot = 49967.5189 EPtot = -245582.2535 BOND = 1429.8006 ANGLE = 3803.4655 DIHED = 5365.2071 1-4 NB = 1747.5287 1-4 EEL = 24314.9614 VDWAALS = 29603.0724 EELEC = -311846.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 182065.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195613.6755 EKtot = 49823.7407 EPtot = -245437.4163 BOND = 1357.0832 ANGLE = 3773.5620 DIHED = 5375.4529 1-4 NB = 1796.5254 1-4 EEL = 24298.9996 VDWAALS = 29978.0607 EELEC = -312017.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 182066.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195614.7442 EKtot = 49731.6096 EPtot = -245346.3538 BOND = 1366.4627 ANGLE = 3680.8719 DIHED = 5368.5321 1-4 NB = 1799.9643 1-4 EEL = 24365.4791 VDWAALS = 29569.1066 EELEC = -311496.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 182067.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195613.2993 EKtot = 49663.1103 EPtot = -245276.4096 BOND = 1449.9979 ANGLE = 3753.4264 DIHED = 5392.9550 1-4 NB = 1782.6423 1-4 EEL = 24373.3768 VDWAALS = 29627.4725 EELEC = -311656.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 182068.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195614.3909 EKtot = 49811.3364 EPtot = -245425.7273 BOND = 1320.4059 ANGLE = 3685.8711 DIHED = 5362.9971 1-4 NB = 1825.2425 1-4 EEL = 24392.1235 VDWAALS = 29780.0897 EELEC = -311792.4570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 182069.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195614.5587 EKtot = 49782.0152 EPtot = -245396.5739 BOND = 1336.2787 ANGLE = 3710.6192 DIHED = 5358.9829 1-4 NB = 1766.2843 1-4 EEL = 24389.9136 VDWAALS = 29730.4126 EELEC = -311689.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 182070.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195614.3916 EKtot = 49695.6876 EPtot = -245310.0793 BOND = 1364.5554 ANGLE = 3642.3159 DIHED = 5350.3811 1-4 NB = 1818.0725 1-4 EEL = 24349.4451 VDWAALS = 30167.4983 EELEC = -312002.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 182071.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195614.4783 EKtot = 50089.5977 EPtot = -245704.0759 BOND = 1318.1842 ANGLE = 3719.3487 DIHED = 5324.9380 1-4 NB = 1788.0149 1-4 EEL = 24373.0107 VDWAALS = 30032.8457 EELEC = -312260.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 182072.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195614.8081 EKtot = 49894.0659 EPtot = -245508.8740 BOND = 1466.0841 ANGLE = 3659.7283 DIHED = 5397.8284 1-4 NB = 1760.2131 1-4 EEL = 24295.8272 VDWAALS = 30125.0399 EELEC = -312213.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 182073.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195615.2948 EKtot = 49716.9527 EPtot = -245332.2475 BOND = 1381.9265 ANGLE = 3634.4197 DIHED = 5363.3451 1-4 NB = 1786.9529 1-4 EEL = 24387.1535 VDWAALS = 29902.1093 EELEC = -311788.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 182074.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195614.3920 EKtot = 49619.9649 EPtot = -245234.3569 BOND = 1332.3923 ANGLE = 3705.3759 DIHED = 5414.0386 1-4 NB = 1815.6649 1-4 EEL = 24393.5640 VDWAALS = 29587.1843 EELEC = -311482.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 182075.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195613.7759 EKtot = 50115.8532 EPtot = -245729.6291 BOND = 1330.5800 ANGLE = 3754.2362 DIHED = 5387.2819 1-4 NB = 1792.2299 1-4 EEL = 24304.5213 VDWAALS = 29609.6761 EELEC = -311908.1546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 182076.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195614.3318 EKtot = 49874.1773 EPtot = -245488.5091 BOND = 1390.4516 ANGLE = 3712.5959 DIHED = 5404.9965 1-4 NB = 1784.1483 1-4 EEL = 24269.3342 VDWAALS = 29950.7456 EELEC = -312000.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 182077.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195614.2419 EKtot = 49803.1595 EPtot = -245417.4014 BOND = 1336.1967 ANGLE = 3732.6383 DIHED = 5375.9305 1-4 NB = 1811.4186 1-4 EEL = 24360.9858 VDWAALS = 29743.6591 EELEC = -311778.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 182078.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195614.3246 EKtot = 49700.0671 EPtot = -245314.3917 BOND = 1385.5901 ANGLE = 3733.1407 DIHED = 5369.6011 1-4 NB = 1787.0356 1-4 EEL = 24389.5394 VDWAALS = 30059.9099 EELEC = -312039.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 182079.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -195612.8932 EKtot = 49632.2904 EPtot = -245245.1836 BOND = 1470.4550 ANGLE = 3706.2460 DIHED = 5397.6407 1-4 NB = 1785.2842 1-4 EEL = 24384.5469 VDWAALS = 29542.3622 EELEC = -311531.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 182080.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195614.4901 EKtot = 50181.3225 EPtot = -245795.8127 BOND = 1417.5553 ANGLE = 3689.0423 DIHED = 5368.6460 1-4 NB = 1787.0234 1-4 EEL = 24378.5812 VDWAALS = 29830.4297 EELEC = -312267.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 182081.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -195615.7296 EKtot = 49578.6528 EPtot = -245194.3824 BOND = 1384.9500 ANGLE = 3704.1772 DIHED = 5406.1981 1-4 NB = 1788.0013 1-4 EEL = 24391.6768 VDWAALS = 29826.3261 EELEC = -311695.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 182082.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195614.9612 EKtot = 49744.7282 EPtot = -245359.6894 BOND = 1377.1260 ANGLE = 3763.2585 DIHED = 5376.6786 1-4 NB = 1799.1501 1-4 EEL = 24365.3515 VDWAALS = 29932.2141 EELEC = -311973.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 182083.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195613.5466 EKtot = 50110.6726 EPtot = -245724.2192 BOND = 1356.2683 ANGLE = 3713.5444 DIHED = 5360.5961 1-4 NB = 1782.0780 1-4 EEL = 24372.7957 VDWAALS = 29787.1536 EELEC = -312096.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 182084.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195612.8585 EKtot = 50019.6668 EPtot = -245632.5253 BOND = 1428.8161 ANGLE = 3670.0679 DIHED = 5386.6568 1-4 NB = 1797.8185 1-4 EEL = 24323.3457 VDWAALS = 29959.6744 EELEC = -312198.9046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 182085.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195613.3860 EKtot = 49965.1489 EPtot = -245578.5349 BOND = 1360.0091 ANGLE = 3710.9259 DIHED = 5354.7724 1-4 NB = 1780.2665 1-4 EEL = 24350.2908 VDWAALS = 29689.0280 EELEC = -311823.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 182086.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195614.7232 EKtot = 49730.2912 EPtot = -245345.0144 BOND = 1412.9547 ANGLE = 3664.1124 DIHED = 5342.7568 1-4 NB = 1777.1718 1-4 EEL = 24347.9768 VDWAALS = 30144.2918 EELEC = -312034.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 182087.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195613.7965 EKtot = 49946.5559 EPtot = -245560.3524 BOND = 1372.3616 ANGLE = 3653.8528 DIHED = 5414.6121 1-4 NB = 1786.1017 1-4 EEL = 24389.8475 VDWAALS = 30181.4721 EELEC = -312358.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 182088.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195614.0078 EKtot = 49661.5583 EPtot = -245275.5661 BOND = 1367.1546 ANGLE = 3653.8080 DIHED = 5369.9968 1-4 NB = 1811.6014 1-4 EEL = 24374.9893 VDWAALS = 30094.7229 EELEC = -311947.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 182089.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195614.3376 EKtot = 49777.6994 EPtot = -245392.0369 BOND = 1376.2722 ANGLE = 3648.1718 DIHED = 5365.5107 1-4 NB = 1777.0108 1-4 EEL = 24414.3970 VDWAALS = 30071.2980 EELEC = -312044.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 182090.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195614.0682 EKtot = 49795.0404 EPtot = -245409.1086 BOND = 1392.8906 ANGLE = 3652.8971 DIHED = 5381.1557 1-4 NB = 1789.5015 1-4 EEL = 24390.1438 VDWAALS = 30190.3236 EELEC = -312206.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 182091.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195614.8474 EKtot = 49844.4307 EPtot = -245459.2781 BOND = 1368.5107 ANGLE = 3646.5551 DIHED = 5392.8893 1-4 NB = 1764.0399 1-4 EEL = 24332.1341 VDWAALS = 29587.5212 EELEC = -311550.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 182092.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195613.8598 EKtot = 49774.0367 EPtot = -245387.8965 BOND = 1378.5480 ANGLE = 3741.8583 DIHED = 5346.0373 1-4 NB = 1787.7612 1-4 EEL = 24435.1019 VDWAALS = 30092.3996 EELEC = -312169.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 182093.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195613.6567 EKtot = 49808.3000 EPtot = -245421.9567 BOND = 1382.3265 ANGLE = 3652.3668 DIHED = 5329.0410 1-4 NB = 1817.1447 1-4 EEL = 24311.0499 VDWAALS = 30088.9038 EELEC = -312002.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 182094.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195614.3132 EKtot = 49704.1566 EPtot = -245318.4697 BOND = 1407.3379 ANGLE = 3663.1098 DIHED = 5391.5950 1-4 NB = 1777.4914 1-4 EEL = 24364.4115 VDWAALS = 29838.6227 EELEC = -311761.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 182095.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195614.3686 EKtot = 49968.5320 EPtot = -245582.9006 BOND = 1360.9560 ANGLE = 3671.2364 DIHED = 5381.6933 1-4 NB = 1774.2187 1-4 EEL = 24320.3743 VDWAALS = 29648.3216 EELEC = -311739.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 182096.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195612.7727 EKtot = 49748.2269 EPtot = -245360.9996 BOND = 1401.1435 ANGLE = 3713.2522 DIHED = 5366.2996 1-4 NB = 1762.4456 1-4 EEL = 24359.2574 VDWAALS = 29490.0448 EELEC = -311453.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 182097.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195612.6550 EKtot = 49847.0431 EPtot = -245459.6982 BOND = 1417.8544 ANGLE = 3697.7559 DIHED = 5367.7444 1-4 NB = 1794.5228 1-4 EEL = 24398.9094 VDWAALS = 29467.9137 EELEC = -311604.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 182098.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195615.3542 EKtot = 50086.0089 EPtot = -245701.3631 BOND = 1319.7831 ANGLE = 3695.5054 DIHED = 5377.5244 1-4 NB = 1776.6068 1-4 EEL = 24409.0705 VDWAALS = 29873.4298 EELEC = -312153.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 182099.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195614.1204 EKtot = 49695.6619 EPtot = -245309.7823 BOND = 1387.7493 ANGLE = 3729.8255 DIHED = 5374.6425 1-4 NB = 1797.5724 1-4 EEL = 24336.6631 VDWAALS = 29812.5749 EELEC = -311748.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 182100.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195614.4740 EKtot = 49863.5557 EPtot = -245478.0298 BOND = 1386.5071 ANGLE = 3646.4958 DIHED = 5383.2328 1-4 NB = 1788.9126 1-4 EEL = 24339.3151 VDWAALS = 30250.1672 EELEC = -312272.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 182101.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195614.6739 EKtot = 49779.4264 EPtot = -245394.1003 BOND = 1412.7586 ANGLE = 3697.0113 DIHED = 5397.9559 1-4 NB = 1776.7378 1-4 EEL = 24351.3912 VDWAALS = 30159.9786 EELEC = -312189.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 182102.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195613.2972 EKtot = 49780.3146 EPtot = -245393.6117 BOND = 1353.2336 ANGLE = 3697.4499 DIHED = 5372.9260 1-4 NB = 1797.5065 1-4 EEL = 24411.8942 VDWAALS = 29650.1923 EELEC = -311676.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 182103.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195614.8975 EKtot = 49819.1156 EPtot = -245434.0132 BOND = 1369.2264 ANGLE = 3634.4066 DIHED = 5394.5434 1-4 NB = 1801.3057 1-4 EEL = 24383.7970 VDWAALS = 29676.1380 EELEC = -311693.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 182104.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195614.3888 EKtot = 49771.5702 EPtot = -245385.9590 BOND = 1376.7358 ANGLE = 3679.1718 DIHED = 5374.9258 1-4 NB = 1782.1935 1-4 EEL = 24313.9639 VDWAALS = 29768.6314 EELEC = -311681.5812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 182105.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195614.9072 EKtot = 49619.4675 EPtot = -245234.3747 BOND = 1375.4030 ANGLE = 3659.6567 DIHED = 5368.3800 1-4 NB = 1770.7080 1-4 EEL = 24336.3090 VDWAALS = 29920.1804 EELEC = -311665.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 182106.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -195615.8835 EKtot = 50154.2433 EPtot = -245770.1268 BOND = 1397.6477 ANGLE = 3618.0515 DIHED = 5393.5399 1-4 NB = 1806.6781 1-4 EEL = 24345.0079 VDWAALS = 30184.7342 EELEC = -312515.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 182107.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195614.2941 EKtot = 49812.6048 EPtot = -245426.8989 BOND = 1420.1618 ANGLE = 3682.6962 DIHED = 5346.2467 1-4 NB = 1772.7155 1-4 EEL = 24303.5513 VDWAALS = 29580.0874 EELEC = -311532.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 182108.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195614.7067 EKtot = 49891.6132 EPtot = -245506.3199 BOND = 1404.4822 ANGLE = 3604.7572 DIHED = 5372.0958 1-4 NB = 1790.2716 1-4 EEL = 24322.9230 VDWAALS = 29927.5658 EELEC = -311928.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 182109.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195613.9647 EKtot = 49679.8321 EPtot = -245293.7967 BOND = 1390.7382 ANGLE = 3731.2153 DIHED = 5400.2352 1-4 NB = 1789.3638 1-4 EEL = 24330.2537 VDWAALS = 30163.0126 EELEC = -312098.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 182110.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195613.3809 EKtot = 49685.7659 EPtot = -245299.1468 BOND = 1429.2623 ANGLE = 3803.9745 DIHED = 5388.3861 1-4 NB = 1771.9900 1-4 EEL = 24276.5128 VDWAALS = 30056.2819 EELEC = -312025.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 182111.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195613.9501 EKtot = 49809.4101 EPtot = -245423.3602 BOND = 1391.3325 ANGLE = 3712.7818 DIHED = 5370.0616 1-4 NB = 1769.8345 1-4 EEL = 24356.0074 VDWAALS = 29988.8657 EELEC = -312012.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 182112.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195615.5756 EKtot = 50123.2983 EPtot = -245738.8739 BOND = 1390.0372 ANGLE = 3679.4347 DIHED = 5381.3958 1-4 NB = 1810.5945 1-4 EEL = 24426.6173 VDWAALS = 30503.9256 EELEC = -312930.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 182113.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195614.3494 EKtot = 49903.7513 EPtot = -245518.1007 BOND = 1455.2513 ANGLE = 3685.5886 DIHED = 5403.4042 1-4 NB = 1776.9676 1-4 EEL = 24399.1867 VDWAALS = 29718.6703 EELEC = -311957.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 182114.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195614.2467 EKtot = 49801.6839 EPtot = -245415.9306 BOND = 1408.5912 ANGLE = 3783.3499 DIHED = 5358.7802 1-4 NB = 1799.6678 1-4 EEL = 24349.3956 VDWAALS = 29810.5361 EELEC = -311926.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 182115.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195616.2334 EKtot = 49906.0027 EPtot = -245522.2362 BOND = 1388.8579 ANGLE = 3792.2102 DIHED = 5384.5706 1-4 NB = 1764.6057 1-4 EEL = 24357.7798 VDWAALS = 29928.3410 EELEC = -312138.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 182116.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195613.8621 EKtot = 49736.7525 EPtot = -245350.6146 BOND = 1391.6324 ANGLE = 3856.9161 DIHED = 5431.4658 1-4 NB = 1777.0304 1-4 EEL = 24346.3926 VDWAALS = 30191.2600 EELEC = -312345.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 182117.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195615.2958 EKtot = 50058.5108 EPtot = -245673.8066 BOND = 1431.2476 ANGLE = 3666.4267 DIHED = 5375.9135 1-4 NB = 1771.1382 1-4 EEL = 24373.2006 VDWAALS = 30480.7426 EELEC = -312772.4758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 182118.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195614.6662 EKtot = 50067.6123 EPtot = -245682.2784 BOND = 1379.3140 ANGLE = 3757.9995 DIHED = 5416.8359 1-4 NB = 1790.7167 1-4 EEL = 24398.1425 VDWAALS = 29928.1251 EELEC = -312353.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 182119.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195613.2536 EKtot = 49931.1835 EPtot = -245544.4371 BOND = 1433.0259 ANGLE = 3725.1232 DIHED = 5406.8453 1-4 NB = 1776.9707 1-4 EEL = 24314.6219 VDWAALS = 29660.4521 EELEC = -311861.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 182120.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195615.6054 EKtot = 49782.3251 EPtot = -245397.9306 BOND = 1419.6695 ANGLE = 3795.5200 DIHED = 5404.0971 1-4 NB = 1768.8592 1-4 EEL = 24328.2294 VDWAALS = 30153.9092 EELEC = -312268.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 182121.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195613.7579 EKtot = 49964.3217 EPtot = -245578.0795 BOND = 1403.5547 ANGLE = 3689.2332 DIHED = 5417.4237 1-4 NB = 1799.6717 1-4 EEL = 24358.5152 VDWAALS = 30174.8649 EELEC = -312421.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 182122.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195615.3838 EKtot = 50206.3470 EPtot = -245821.7308 BOND = 1402.6748 ANGLE = 3743.8757 DIHED = 5402.3495 1-4 NB = 1785.9708 1-4 EEL = 24394.9490 VDWAALS = 30209.1270 EELEC = -312760.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 182123.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195616.0473 EKtot = 49941.0397 EPtot = -245557.0870 BOND = 1358.3489 ANGLE = 3741.0211 DIHED = 5410.6212 1-4 NB = 1790.6067 1-4 EEL = 24328.4199 VDWAALS = 29817.7490 EELEC = -312003.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 182124.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195615.1212 EKtot = 49934.2706 EPtot = -245549.3918 BOND = 1386.2659 ANGLE = 3778.3075 DIHED = 5386.6326 1-4 NB = 1807.5715 1-4 EEL = 24313.6014 VDWAALS = 29930.8015 EELEC = -312152.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 182125.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195615.6440 EKtot = 50121.5578 EPtot = -245737.2018 BOND = 1398.0147 ANGLE = 3736.3188 DIHED = 5348.1954 1-4 NB = 1798.4763 1-4 EEL = 24355.4487 VDWAALS = 30156.6848 EELEC = -312530.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 182126.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195614.8955 EKtot = 49746.5360 EPtot = -245361.4315 BOND = 1418.1604 ANGLE = 3765.3484 DIHED = 5441.6082 1-4 NB = 1787.0296 1-4 EEL = 24401.4468 VDWAALS = 29841.3545 EELEC = -312016.3794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 182127.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195613.9431 EKtot = 49790.7740 EPtot = -245404.7171 BOND = 1407.7026 ANGLE = 3763.0813 DIHED = 5384.9858 1-4 NB = 1798.1763 1-4 EEL = 24402.8167 VDWAALS = 30186.7224 EELEC = -312348.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 182128.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195615.1224 EKtot = 49707.2582 EPtot = -245322.3807 BOND = 1322.5677 ANGLE = 3774.1164 DIHED = 5406.7476 1-4 NB = 1790.9303 1-4 EEL = 24381.1838 VDWAALS = 29720.6528 EELEC = -311718.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 182129.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195614.2498 EKtot = 49956.7442 EPtot = -245570.9940 BOND = 1372.5557 ANGLE = 3682.9231 DIHED = 5406.9756 1-4 NB = 1781.4805 1-4 EEL = 24356.7268 VDWAALS = 29961.1946 EELEC = -312132.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 182130.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195612.8752 EKtot = 49857.4761 EPtot = -245470.3514 BOND = 1439.4696 ANGLE = 3694.4612 DIHED = 5442.4115 1-4 NB = 1776.0368 1-4 EEL = 24341.1598 VDWAALS = 29809.7226 EELEC = -311973.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 182131.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195613.8999 EKtot = 49909.8269 EPtot = -245523.7268 BOND = 1402.0692 ANGLE = 3788.6850 DIHED = 5392.0685 1-4 NB = 1780.8877 1-4 EEL = 24304.6230 VDWAALS = 29762.0158 EELEC = -311954.0759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 182132.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195615.9106 EKtot = 49609.1204 EPtot = -245225.0310 BOND = 1373.4293 ANGLE = 3717.8998 DIHED = 5385.7727 1-4 NB = 1805.0637 1-4 EEL = 24360.8786 VDWAALS = 29919.4706 EELEC = -311787.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 182133.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195614.9163 EKtot = 49841.1795 EPtot = -245456.0957 BOND = 1342.2158 ANGLE = 3765.9388 DIHED = 5401.5949 1-4 NB = 1801.9783 1-4 EEL = 24433.5046 VDWAALS = 30039.5194 EELEC = -312240.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 182134.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195614.2234 EKtot = 49760.0594 EPtot = -245374.2828 BOND = 1412.2653 ANGLE = 3770.1336 DIHED = 5378.3587 1-4 NB = 1772.3003 1-4 EEL = 24421.1936 VDWAALS = 30031.7278 EELEC = -312160.2620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 182135.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -195613.7681 EKtot = 50187.9888 EPtot = -245801.7569 BOND = 1427.6300 ANGLE = 3707.3473 DIHED = 5413.1695 1-4 NB = 1769.3978 1-4 EEL = 24375.7412 VDWAALS = 29689.1465 EELEC = -312184.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 182136.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195614.4577 EKtot = 49994.6491 EPtot = -245609.1067 BOND = 1416.3464 ANGLE = 3717.7987 DIHED = 5397.9329 1-4 NB = 1777.8594 1-4 EEL = 24411.3219 VDWAALS = 29989.1364 EELEC = -312319.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 182137.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195614.3805 EKtot = 49877.3515 EPtot = -245491.7319 BOND = 1364.0066 ANGLE = 3713.0838 DIHED = 5400.9187 1-4 NB = 1788.5172 1-4 EEL = 24307.4523 VDWAALS = 29677.7461 EELEC = -311743.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 182138.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195613.9662 EKtot = 50006.6591 EPtot = -245620.6253 BOND = 1349.7750 ANGLE = 3667.7269 DIHED = 5426.2998 1-4 NB = 1818.7713 1-4 EEL = 24433.5957 VDWAALS = 30007.1579 EELEC = -312323.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 182139.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195613.6936 EKtot = 49793.2342 EPtot = -245406.9277 BOND = 1365.4108 ANGLE = 3727.6357 DIHED = 5420.8299 1-4 NB = 1805.0500 1-4 EEL = 24422.8270 VDWAALS = 29863.4032 EELEC = -312012.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 182140.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195613.0879 EKtot = 49936.4712 EPtot = -245549.5591 BOND = 1407.2168 ANGLE = 3756.8602 DIHED = 5419.4227 1-4 NB = 1804.7851 1-4 EEL = 24361.3198 VDWAALS = 30227.6399 EELEC = -312526.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 182141.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195613.8030 EKtot = 50015.9734 EPtot = -245629.7763 BOND = 1414.3612 ANGLE = 3700.3221 DIHED = 5407.3834 1-4 NB = 1821.3778 1-4 EEL = 24373.5771 VDWAALS = 30172.5802 EELEC = -312519.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 182142.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195614.8905 EKtot = 50058.6346 EPtot = -245673.5252 BOND = 1428.5542 ANGLE = 3696.7784 DIHED = 5361.2853 1-4 NB = 1774.1466 1-4 EEL = 24363.3453 VDWAALS = 29841.8432 EELEC = -312139.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 182143.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195612.6283 EKtot = 49915.2423 EPtot = -245527.8706 BOND = 1479.4641 ANGLE = 3762.3644 DIHED = 5415.3129 1-4 NB = 1760.4011 1-4 EEL = 24357.8404 VDWAALS = 29881.9591 EELEC = -312185.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 182144.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195614.1742 EKtot = 49685.9564 EPtot = -245300.1306 BOND = 1369.9375 ANGLE = 3770.1585 DIHED = 5429.4723 1-4 NB = 1802.3294 1-4 EEL = 24406.9977 VDWAALS = 30053.2844 EELEC = -312132.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 182145.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -195613.3403 EKtot = 49599.3536 EPtot = -245212.6938 BOND = 1458.1270 ANGLE = 3758.8851 DIHED = 5365.7898 1-4 NB = 1801.6307 1-4 EEL = 24407.4248 VDWAALS = 29898.9868 EELEC = -311903.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 182146.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195615.1958 EKtot = 49854.1484 EPtot = -245469.3442 BOND = 1430.5770 ANGLE = 3695.7170 DIHED = 5354.6728 1-4 NB = 1772.7627 1-4 EEL = 24457.2437 VDWAALS = 29953.8344 EELEC = -312134.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 182147.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195614.4593 EKtot = 50045.7908 EPtot = -245660.2501 BOND = 1387.6276 ANGLE = 3701.4410 DIHED = 5391.8086 1-4 NB = 1795.5810 1-4 EEL = 24398.8179 VDWAALS = 29935.5654 EELEC = -312271.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 182148.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195615.0999 EKtot = 49942.8291 EPtot = -245557.9290 BOND = 1371.7674 ANGLE = 3741.4310 DIHED = 5389.9435 1-4 NB = 1808.3241 1-4 EEL = 24291.9485 VDWAALS = 30017.0840 EELEC = -312178.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 182149.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195614.2732 EKtot = 49933.7727 EPtot = -245548.0459 BOND = 1363.1999 ANGLE = 3738.3422 DIHED = 5394.7383 1-4 NB = 1806.9316 1-4 EEL = 24400.7871 VDWAALS = 29913.2968 EELEC = -312165.3417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 182150.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195615.5059 EKtot = 49980.1568 EPtot = -245595.6627 BOND = 1368.3440 ANGLE = 3759.0950 DIHED = 5393.0056 1-4 NB = 1799.0869 1-4 EEL = 24356.6135 VDWAALS = 30000.8355 EELEC = -312272.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 182151.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195615.3222 EKtot = 49897.3713 EPtot = -245512.6935 BOND = 1400.7660 ANGLE = 3712.1970 DIHED = 5404.7816 1-4 NB = 1788.0200 1-4 EEL = 24364.3437 VDWAALS = 29934.1015 EELEC = -312116.9033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 182152.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195613.9648 EKtot = 49941.2506 EPtot = -245555.2154 BOND = 1395.2203 ANGLE = 3735.9895 DIHED = 5321.7699 1-4 NB = 1802.3966 1-4 EEL = 24400.7909 VDWAALS = 30085.7834 EELEC = -312297.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 182153.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195613.6111 EKtot = 49721.0694 EPtot = -245334.6805 BOND = 1426.9650 ANGLE = 3781.3930 DIHED = 5398.1929 1-4 NB = 1781.3932 1-4 EEL = 24384.4357 VDWAALS = 29603.7542 EELEC = -311710.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 182154.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195614.6929 EKtot = 49786.4464 EPtot = -245401.1393 BOND = 1410.2908 ANGLE = 3765.2754 DIHED = 5405.7192 1-4 NB = 1769.3289 1-4 EEL = 24378.5865 VDWAALS = 29754.9275 EELEC = -311885.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 182155.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195614.7086 EKtot = 49673.7006 EPtot = -245288.4092 BOND = 1412.6793 ANGLE = 3720.7893 DIHED = 5367.5166 1-4 NB = 1782.7743 1-4 EEL = 24402.9426 VDWAALS = 29639.9204 EELEC = -311615.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 182156.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195614.4334 EKtot = 49835.2611 EPtot = -245449.6945 BOND = 1393.1310 ANGLE = 3716.8264 DIHED = 5352.4398 1-4 NB = 1800.9908 1-4 EEL = 24389.3794 VDWAALS = 30497.2441 EELEC = -312599.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 182157.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195612.5840 EKtot = 49836.4729 EPtot = -245449.0568 BOND = 1431.1060 ANGLE = 3740.8881 DIHED = 5357.1341 1-4 NB = 1789.1354 1-4 EEL = 24367.8571 VDWAALS = 29915.4923 EELEC = -312050.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 182158.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195614.0998 EKtot = 49715.7378 EPtot = -245329.8375 BOND = 1424.6680 ANGLE = 3757.4239 DIHED = 5385.0550 1-4 NB = 1782.9575 1-4 EEL = 24389.4704 VDWAALS = 30044.3847 EELEC = -312113.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 182159.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195614.6641 EKtot = 50025.4200 EPtot = -245640.0841 BOND = 1424.1561 ANGLE = 3762.8642 DIHED = 5367.5561 1-4 NB = 1790.5630 1-4 EEL = 24433.3929 VDWAALS = 29474.3477 EELEC = -311892.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 182160.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195614.5693 EKtot = 50075.2010 EPtot = -245689.7703 BOND = 1400.8018 ANGLE = 3646.3988 DIHED = 5369.9640 1-4 NB = 1818.5112 1-4 EEL = 24431.5574 VDWAALS = 30517.7253 EELEC = -312874.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 182161.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195614.3351 EKtot = 49919.2417 EPtot = -245533.5768 BOND = 1373.2906 ANGLE = 3629.5776 DIHED = 5398.5957 1-4 NB = 1816.5472 1-4 EEL = 24390.1171 VDWAALS = 29778.4345 EELEC = -311920.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 182162.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195614.6917 EKtot = 49876.3034 EPtot = -245490.9951 BOND = 1370.8546 ANGLE = 3724.0011 DIHED = 5420.5034 1-4 NB = 1803.0553 1-4 EEL = 24401.3963 VDWAALS = 29635.4916 EELEC = -311846.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 182163.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195614.4251 EKtot = 49899.5928 EPtot = -245514.0179 BOND = 1459.7509 ANGLE = 3676.1470 DIHED = 5351.8248 1-4 NB = 1765.7905 1-4 EEL = 24385.1150 VDWAALS = 29870.2153 EELEC = -312022.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 182164.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195612.5007 EKtot = 49892.1574 EPtot = -245504.6581 BOND = 1393.4025 ANGLE = 3779.4265 DIHED = 5384.9608 1-4 NB = 1785.7232 1-4 EEL = 24314.1043 VDWAALS = 30274.6481 EELEC = -312436.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 182165.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195614.2582 EKtot = 49984.7491 EPtot = -245599.0073 BOND = 1453.6972 ANGLE = 3628.7584 DIHED = 5334.9096 1-4 NB = 1777.9340 1-4 EEL = 24345.6351 VDWAALS = 29794.7588 EELEC = -311934.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 182166.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195614.0671 EKtot = 50041.9891 EPtot = -245656.0563 BOND = 1380.5914 ANGLE = 3731.4853 DIHED = 5363.5049 1-4 NB = 1816.8561 1-4 EEL = 24400.6853 VDWAALS = 29839.3784 EELEC = -312188.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 182167.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195612.6840 EKtot = 49821.9755 EPtot = -245434.6595 BOND = 1446.9795 ANGLE = 3732.3210 DIHED = 5388.3173 1-4 NB = 1772.3586 1-4 EEL = 24372.7879 VDWAALS = 30109.8210 EELEC = -312257.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 182168.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195612.7963 EKtot = 49791.4163 EPtot = -245404.2126 BOND = 1404.2967 ANGLE = 3700.0304 DIHED = 5339.5854 1-4 NB = 1786.9861 1-4 EEL = 24363.4922 VDWAALS = 30100.9593 EELEC = -312099.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 182169.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195614.0119 EKtot = 50078.3522 EPtot = -245692.3640 BOND = 1419.4632 ANGLE = 3706.5060 DIHED = 5392.7004 1-4 NB = 1792.0365 1-4 EEL = 24304.5971 VDWAALS = 30060.2032 EELEC = -312367.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 182170.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195612.8024 EKtot = 49788.6323 EPtot = -245401.4347 BOND = 1427.8289 ANGLE = 3764.8491 DIHED = 5417.1701 1-4 NB = 1778.6976 1-4 EEL = 24340.4651 VDWAALS = 30266.2495 EELEC = -312396.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 182171.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195614.2813 EKtot = 49957.8723 EPtot = -245572.1536 BOND = 1390.3474 ANGLE = 3773.9919 DIHED = 5384.9904 1-4 NB = 1785.8495 1-4 EEL = 24384.0316 VDWAALS = 30228.9996 EELEC = -312520.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 182172.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195614.0489 EKtot = 49784.5722 EPtot = -245398.6212 BOND = 1438.6195 ANGLE = 3700.1584 DIHED = 5353.8645 1-4 NB = 1787.5691 1-4 EEL = 24373.7210 VDWAALS = 29928.3327 EELEC = -311980.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 182173.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195613.0811 EKtot = 49762.9672 EPtot = -245376.0483 BOND = 1429.2968 ANGLE = 3704.1347 DIHED = 5358.2990 1-4 NB = 1766.3538 1-4 EEL = 24374.9239 VDWAALS = 29920.8578 EELEC = -311929.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 182174.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195615.3184 EKtot = 50099.6350 EPtot = -245714.9534 BOND = 1345.9506 ANGLE = 3738.5495 DIHED = 5373.3588 1-4 NB = 1808.6397 1-4 EEL = 24406.8547 VDWAALS = 30045.2953 EELEC = -312433.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 182175.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195613.6557 EKtot = 50099.8935 EPtot = -245713.5492 BOND = 1390.0992 ANGLE = 3729.8226 DIHED = 5384.5372 1-4 NB = 1811.0315 1-4 EEL = 24396.2877 VDWAALS = 29819.9239 EELEC = -312245.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 182176.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195614.2795 EKtot = 50109.8950 EPtot = -245724.1744 BOND = 1341.5691 ANGLE = 3708.5643 DIHED = 5356.2290 1-4 NB = 1783.4270 1-4 EEL = 24402.1673 VDWAALS = 30222.9465 EELEC = -312539.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 182177.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195614.0919 EKtot = 49893.3338 EPtot = -245507.4256 BOND = 1340.5719 ANGLE = 3743.7734 DIHED = 5410.2279 1-4 NB = 1789.3170 1-4 EEL = 24379.4352 VDWAALS = 30391.3480 EELEC = -312562.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 182178.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195613.4574 EKtot = 49874.9689 EPtot = -245488.4263 BOND = 1386.3820 ANGLE = 3776.7079 DIHED = 5353.9509 1-4 NB = 1786.4622 1-4 EEL = 24390.2640 VDWAALS = 29966.7469 EELEC = -312148.9403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 182179.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195615.0470 EKtot = 49875.6013 EPtot = -245490.6483 BOND = 1415.9443 ANGLE = 3654.8139 DIHED = 5345.0605 1-4 NB = 1774.4781 1-4 EEL = 24436.3847 VDWAALS = 29936.9568 EELEC = -312054.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 182180.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195614.5410 EKtot = 49987.0674 EPtot = -245601.6084 BOND = 1401.7944 ANGLE = 3706.9139 DIHED = 5366.5763 1-4 NB = 1788.4292 1-4 EEL = 24432.3111 VDWAALS = 29704.4041 EELEC = -312002.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 182181.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195614.9268 EKtot = 49771.2685 EPtot = -245386.1953 BOND = 1461.4893 ANGLE = 3658.4966 DIHED = 5375.9698 1-4 NB = 1798.7053 1-4 EEL = 24323.7207 VDWAALS = 29641.7576 EELEC = -311646.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 182182.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195613.8559 EKtot = 49818.8497 EPtot = -245432.7055 BOND = 1449.7278 ANGLE = 3691.8262 DIHED = 5334.8771 1-4 NB = 1786.0284 1-4 EEL = 24415.0209 VDWAALS = 29769.2803 EELEC = -311879.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 182183.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195615.3806 EKtot = 49929.1534 EPtot = -245544.5340 BOND = 1438.3251 ANGLE = 3671.7933 DIHED = 5379.8788 1-4 NB = 1789.3608 1-4 EEL = 24396.5173 VDWAALS = 30402.3691 EELEC = -312622.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 182184.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195615.0529 EKtot = 49674.7754 EPtot = -245289.8283 BOND = 1400.2534 ANGLE = 3714.0859 DIHED = 5392.6666 1-4 NB = 1775.3696 1-4 EEL = 24375.7799 VDWAALS = 29694.0246 EELEC = -311642.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 182185.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195613.8771 EKtot = 49881.4808 EPtot = -245495.3579 BOND = 1423.7741 ANGLE = 3638.3469 DIHED = 5368.4771 1-4 NB = 1809.8061 1-4 EEL = 24396.5557 VDWAALS = 29700.2204 EELEC = -311832.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 182186.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195613.7224 EKtot = 49794.1860 EPtot = -245407.9084 BOND = 1375.9792 ANGLE = 3788.1679 DIHED = 5407.0882 1-4 NB = 1794.0593 1-4 EEL = 24367.1564 VDWAALS = 29292.7142 EELEC = -311433.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 182187.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -195612.5561 EKtot = 49596.9910 EPtot = -245209.5471 BOND = 1371.2195 ANGLE = 3687.3949 DIHED = 5416.2855 1-4 NB = 1779.8383 1-4 EEL = 24423.4150 VDWAALS = 29679.3414 EELEC = -311567.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 182188.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195614.3361 EKtot = 50111.9512 EPtot = -245726.2872 BOND = 1412.7629 ANGLE = 3635.0534 DIHED = 5382.3016 1-4 NB = 1800.9142 1-4 EEL = 24455.7131 VDWAALS = 29980.1998 EELEC = -312393.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 182189.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195613.3586 EKtot = 49927.7255 EPtot = -245541.0841 BOND = 1411.6965 ANGLE = 3675.5598 DIHED = 5369.3800 1-4 NB = 1793.3531 1-4 EEL = 24428.6813 VDWAALS = 29939.0862 EELEC = -312158.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 182190.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195613.0073 EKtot = 49691.8714 EPtot = -245304.8786 BOND = 1450.8900 ANGLE = 3706.2753 DIHED = 5379.2974 1-4 NB = 1814.1662 1-4 EEL = 24459.1189 VDWAALS = 29801.7652 EELEC = -311916.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 182191.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -195612.3171 EKtot = 49528.6324 EPtot = -245140.9494 BOND = 1450.4670 ANGLE = 3761.5180 DIHED = 5413.9053 1-4 NB = 1764.3319 1-4 EEL = 24310.2652 VDWAALS = 29717.4087 EELEC = -311558.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 182192.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195613.9061 EKtot = 49848.0499 EPtot = -245461.9560 BOND = 1392.1384 ANGLE = 3655.0617 DIHED = 5343.9624 1-4 NB = 1813.9206 1-4 EEL = 24402.7280 VDWAALS = 30252.1814 EELEC = -312321.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 182193.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195613.2498 EKtot = 49941.4768 EPtot = -245554.7266 BOND = 1410.8541 ANGLE = 3746.9297 DIHED = 5404.6526 1-4 NB = 1808.5800 1-4 EEL = 24358.9251 VDWAALS = 30130.9221 EELEC = -312415.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 182194.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195611.9044 EKtot = 49666.3323 EPtot = -245278.2367 BOND = 1392.3641 ANGLE = 3716.8748 DIHED = 5398.1722 1-4 NB = 1829.8395 1-4 EEL = 24467.2114 VDWAALS = 30051.7525 EELEC = -312134.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 182195.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195613.8859 EKtot = 49880.0470 EPtot = -245493.9328 BOND = 1396.6972 ANGLE = 3727.2109 DIHED = 5383.3664 1-4 NB = 1824.4057 1-4 EEL = 24462.8618 VDWAALS = 30058.5213 EELEC = -312346.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 182196.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195614.5967 EKtot = 49885.3336 EPtot = -245499.9303 BOND = 1410.1527 ANGLE = 3564.2071 DIHED = 5387.8828 1-4 NB = 1798.3105 1-4 EEL = 24428.8533 VDWAALS = 29456.5723 EELEC = -311545.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 182197.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195614.3043 EKtot = 49898.1283 EPtot = -245512.4326 BOND = 1381.3611 ANGLE = 3694.3649 DIHED = 5387.4465 1-4 NB = 1805.5876 1-4 EEL = 24390.3089 VDWAALS = 30092.8463 EELEC = -312264.3478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 182198.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195613.8485 EKtot = 49800.2134 EPtot = -245414.0619 BOND = 1427.1482 ANGLE = 3735.3834 DIHED = 5359.9054 1-4 NB = 1768.3015 1-4 EEL = 24340.6905 VDWAALS = 30267.8470 EELEC = -312313.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 182199.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195613.7125 EKtot = 49865.0594 EPtot = -245478.7719 BOND = 1426.3199 ANGLE = 3642.7928 DIHED = 5398.7621 1-4 NB = 1804.8835 1-4 EEL = 24355.1232 VDWAALS = 29601.7254 EELEC = -311708.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 182200.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195614.5167 EKtot = 49664.4676 EPtot = -245278.9843 BOND = 1383.8089 ANGLE = 3640.1986 DIHED = 5396.4525 1-4 NB = 1783.1981 1-4 EEL = 24368.2523 VDWAALS = 29663.6927 EELEC = -311514.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 182201.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195612.9941 EKtot = 49802.5946 EPtot = -245415.5886 BOND = 1383.8986 ANGLE = 3682.6191 DIHED = 5361.0057 1-4 NB = 1797.2849 1-4 EEL = 24441.4317 VDWAALS = 30232.4670 EELEC = -312314.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 182202.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195613.1266 EKtot = 49909.6483 EPtot = -245522.7749 BOND = 1347.1805 ANGLE = 3691.1897 DIHED = 5375.9573 1-4 NB = 1786.0661 1-4 EEL = 24424.4997 VDWAALS = 29807.7636 EELEC = -311955.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 182203.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195613.4491 EKtot = 49828.6536 EPtot = -245442.1027 BOND = 1429.6373 ANGLE = 3624.8940 DIHED = 5355.5652 1-4 NB = 1811.4483 1-4 EEL = 24389.7424 VDWAALS = 29926.9202 EELEC = -311980.3102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 182204.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195613.5295 EKtot = 49835.3572 EPtot = -245448.8867 BOND = 1386.6601 ANGLE = 3693.9939 DIHED = 5361.6129 1-4 NB = 1785.0656 1-4 EEL = 24367.1014 VDWAALS = 29746.4373 EELEC = -311789.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 182205.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195614.9613 EKtot = 49874.5462 EPtot = -245489.5075 BOND = 1403.3412 ANGLE = 3687.1761 DIHED = 5359.4285 1-4 NB = 1800.0879 1-4 EEL = 24402.6406 VDWAALS = 29992.1775 EELEC = -312134.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 182206.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195614.8561 EKtot = 50170.8871 EPtot = -245785.7432 BOND = 1357.7870 ANGLE = 3656.0492 DIHED = 5396.1849 1-4 NB = 1841.1004 1-4 EEL = 24499.8195 VDWAALS = 30065.9369 EELEC = -312602.6211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 182207.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195613.5461 EKtot = 50088.2605 EPtot = -245701.8066 BOND = 1391.7289 ANGLE = 3703.6144 DIHED = 5343.7744 1-4 NB = 1822.6374 1-4 EEL = 24394.6526 VDWAALS = 30183.5424 EELEC = -312541.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 182208.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195611.6662 EKtot = 49620.7798 EPtot = -245232.4460 BOND = 1396.7566 ANGLE = 3701.0746 DIHED = 5388.5784 1-4 NB = 1792.6241 1-4 EEL = 24405.0363 VDWAALS = 29786.7304 EELEC = -311703.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 182209.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195614.4675 EKtot = 49960.2771 EPtot = -245574.7446 BOND = 1450.5975 ANGLE = 3696.1597 DIHED = 5339.7144 1-4 NB = 1804.2432 1-4 EEL = 24412.5360 VDWAALS = 30220.5990 EELEC = -312498.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 182210.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195614.7322 EKtot = 49988.4324 EPtot = -245603.1646 BOND = 1390.2294 ANGLE = 3633.9340 DIHED = 5416.5243 1-4 NB = 1819.1874 1-4 EEL = 24396.0473 VDWAALS = 29824.3030 EELEC = -312083.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 182211.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195614.2593 EKtot = 49692.1344 EPtot = -245306.3938 BOND = 1378.7899 ANGLE = 3703.2653 DIHED = 5387.3322 1-4 NB = 1802.1699 1-4 EEL = 24386.0617 VDWAALS = 29996.8631 EELEC = -311960.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 182212.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195614.7730 EKtot = 49808.8222 EPtot = -245423.5952 BOND = 1408.6523 ANGLE = 3706.9628 DIHED = 5342.9588 1-4 NB = 1818.5680 1-4 EEL = 24410.2329 VDWAALS = 30069.0051 EELEC = -312179.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 182213.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -195613.2672 EKtot = 49580.9242 EPtot = -245194.1914 BOND = 1411.9149 ANGLE = 3774.3259 DIHED = 5376.7690 1-4 NB = 1799.1580 1-4 EEL = 24460.1546 VDWAALS = 29389.5755 EELEC = -311406.0894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 182214.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195614.7000 EKtot = 49948.6512 EPtot = -245563.3512 BOND = 1395.3936 ANGLE = 3739.1673 DIHED = 5357.1284 1-4 NB = 1829.3108 1-4 EEL = 24465.1640 VDWAALS = 29769.0771 EELEC = -312118.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 182215.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195615.7311 EKtot = 50191.8127 EPtot = -245807.5438 BOND = 1416.7140 ANGLE = 3731.4876 DIHED = 5376.5472 1-4 NB = 1779.2630 1-4 EEL = 24371.3254 VDWAALS = 29881.6545 EELEC = -312364.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 182216.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195613.1580 EKtot = 49826.9891 EPtot = -245440.1471 BOND = 1380.5121 ANGLE = 3671.6280 DIHED = 5347.5047 1-4 NB = 1824.2770 1-4 EEL = 24483.9908 VDWAALS = 30022.3412 EELEC = -312170.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 182217.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195614.4882 EKtot = 49801.6277 EPtot = -245416.1159 BOND = 1394.5156 ANGLE = 3729.5394 DIHED = 5402.7706 1-4 NB = 1795.3788 1-4 EEL = 24427.0018 VDWAALS = 30038.3327 EELEC = -312203.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 182218.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -195616.4215 EKtot = 50186.6482 EPtot = -245803.0697 BOND = 1425.2148 ANGLE = 3604.0849 DIHED = 5357.4331 1-4 NB = 1756.7704 1-4 EEL = 24405.3409 VDWAALS = 30318.4125 EELEC = -312670.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 182219.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -195614.0176 EKtot = 49582.0033 EPtot = -245196.0210 BOND = 1396.2589 ANGLE = 3669.1234 DIHED = 5409.0815 1-4 NB = 1799.1088 1-4 EEL = 24354.1744 VDWAALS = 30177.1997 EELEC = -312000.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 182220.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195613.4471 EKtot = 49830.3824 EPtot = -245443.8295 BOND = 1349.0000 ANGLE = 3653.3353 DIHED = 5400.9426 1-4 NB = 1774.3057 1-4 EEL = 24379.1765 VDWAALS = 29947.7055 EELEC = -311948.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 182221.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195613.3629 EKtot = 49622.9446 EPtot = -245236.3075 BOND = 1411.4776 ANGLE = 3711.2616 DIHED = 5380.2671 1-4 NB = 1794.5636 1-4 EEL = 24422.6994 VDWAALS = 30305.9767 EELEC = -312262.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 182222.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195613.6969 EKtot = 49898.9202 EPtot = -245512.6171 BOND = 1401.2938 ANGLE = 3687.8402 DIHED = 5404.6748 1-4 NB = 1787.5332 1-4 EEL = 24350.1402 VDWAALS = 29875.1432 EELEC = -312019.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 182223.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195614.3174 EKtot = 49961.0091 EPtot = -245575.3266 BOND = 1398.3605 ANGLE = 3621.7346 DIHED = 5374.2860 1-4 NB = 1776.0954 1-4 EEL = 24416.6536 VDWAALS = 29556.4896 EELEC = -311718.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 182224.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195615.3774 EKtot = 49925.3036 EPtot = -245540.6810 BOND = 1412.5954 ANGLE = 3690.7504 DIHED = 5391.1352 1-4 NB = 1811.1027 1-4 EEL = 24341.8773 VDWAALS = 29913.8107 EELEC = -312101.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 182225.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195612.6595 EKtot = 49786.7584 EPtot = -245399.4178 BOND = 1434.7222 ANGLE = 3758.0861 DIHED = 5365.6522 1-4 NB = 1802.4684 1-4 EEL = 24393.7372 VDWAALS = 29483.2143 EELEC = -311637.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 182226.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195612.8547 EKtot = 49861.1218 EPtot = -245473.9765 BOND = 1378.4170 ANGLE = 3713.1774 DIHED = 5390.4242 1-4 NB = 1792.7054 1-4 EEL = 24422.7729 VDWAALS = 30160.8921 EELEC = -312332.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 182227.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195614.2876 EKtot = 49926.6724 EPtot = -245540.9600 BOND = 1442.7226 ANGLE = 3729.7526 DIHED = 5408.0248 1-4 NB = 1784.9745 1-4 EEL = 24396.8383 VDWAALS = 30081.1846 EELEC = -312384.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 182228.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195614.3656 EKtot = 49653.4044 EPtot = -245267.7700 BOND = 1390.4629 ANGLE = 3797.0709 DIHED = 5379.9364 1-4 NB = 1766.8345 1-4 EEL = 24385.5919 VDWAALS = 29737.7466 EELEC = -311725.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 182229.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195616.5893 EKtot = 50042.0132 EPtot = -245658.6024 BOND = 1360.9210 ANGLE = 3661.0843 DIHED = 5409.8887 1-4 NB = 1794.8822 1-4 EEL = 24404.1811 VDWAALS = 29911.3166 EELEC = -312200.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 182230.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195613.0476 EKtot = 49834.0813 EPtot = -245447.1289 BOND = 1437.2408 ANGLE = 3750.6363 DIHED = 5391.7772 1-4 NB = 1788.7181 1-4 EEL = 24386.5214 VDWAALS = 29917.2425 EELEC = -312119.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 182231.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195614.0963 EKtot = 49953.9603 EPtot = -245568.0567 BOND = 1370.5087 ANGLE = 3674.3402 DIHED = 5361.4416 1-4 NB = 1798.9430 1-4 EEL = 24391.0484 VDWAALS = 30036.6708 EELEC = -312201.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 182232.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195613.4058 EKtot = 49754.2494 EPtot = -245367.6552 BOND = 1435.0880 ANGLE = 3723.8921 DIHED = 5364.2979 1-4 NB = 1776.4579 1-4 EEL = 24374.6888 VDWAALS = 30130.9116 EELEC = -312172.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 182233.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195614.8725 EKtot = 49911.9488 EPtot = -245526.8213 BOND = 1359.8050 ANGLE = 3637.6270 DIHED = 5357.5593 1-4 NB = 1798.4951 1-4 EEL = 24454.8517 VDWAALS = 30287.7622 EELEC = -312422.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 182234.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195614.1828 EKtot = 49910.5747 EPtot = -245524.7575 BOND = 1385.3414 ANGLE = 3652.5236 DIHED = 5377.1030 1-4 NB = 1787.1872 1-4 EEL = 24378.3367 VDWAALS = 29943.5781 EELEC = -312048.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 182235.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195613.6496 EKtot = 49937.4325 EPtot = -245551.0821 BOND = 1404.9401 ANGLE = 3650.3554 DIHED = 5357.2140 1-4 NB = 1806.2836 1-4 EEL = 24400.4631 VDWAALS = 30040.9973 EELEC = -312211.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 182236.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195614.3891 EKtot = 49573.6157 EPtot = -245188.0048 BOND = 1374.9710 ANGLE = 3629.4659 DIHED = 5357.8578 1-4 NB = 1793.9900 1-4 EEL = 24425.6944 VDWAALS = 29600.9090 EELEC = -311370.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 182237.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195613.7938 EKtot = 50067.9979 EPtot = -245681.7917 BOND = 1406.7452 ANGLE = 3689.1658 DIHED = 5368.9639 1-4 NB = 1784.4664 1-4 EEL = 24362.1377 VDWAALS = 30093.9176 EELEC = -312387.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 182238.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195613.5793 EKtot = 50008.0358 EPtot = -245621.6151 BOND = 1345.4376 ANGLE = 3730.4931 DIHED = 5409.3546 1-4 NB = 1796.0867 1-4 EEL = 24416.3152 VDWAALS = 29951.8767 EELEC = -312271.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 182239.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195612.5268 EKtot = 49946.9394 EPtot = -245559.4661 BOND = 1421.3238 ANGLE = 3743.5657 DIHED = 5389.9790 1-4 NB = 1777.9950 1-4 EEL = 24439.9385 VDWAALS = 30066.5057 EELEC = -312398.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 182240.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -195614.5975 EKtot = 50154.4423 EPtot = -245769.0398 BOND = 1380.9034 ANGLE = 3736.2271 DIHED = 5414.9079 1-4 NB = 1829.1858 1-4 EEL = 24431.9308 VDWAALS = 30393.6647 EELEC = -312955.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 182241.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195614.5322 EKtot = 49845.1358 EPtot = -245459.6680 BOND = 1435.7796 ANGLE = 3705.6838 DIHED = 5346.9089 1-4 NB = 1782.0936 1-4 EEL = 24302.8806 VDWAALS = 29957.1146 EELEC = -311990.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 182242.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -195612.7537 EKtot = 49577.0411 EPtot = -245189.7947 BOND = 1455.6187 ANGLE = 3690.5860 DIHED = 5416.9281 1-4 NB = 1804.2633 1-4 EEL = 24376.9138 VDWAALS = 30012.6375 EELEC = -311946.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 182243.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195611.4955 EKtot = 49662.0607 EPtot = -245273.5563 BOND = 1459.2922 ANGLE = 3746.0709 DIHED = 5401.3483 1-4 NB = 1789.5310 1-4 EEL = 24378.8360 VDWAALS = 29797.3762 EELEC = -311846.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 182244.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195615.2165 EKtot = 49854.5580 EPtot = -245469.7745 BOND = 1365.5427 ANGLE = 3700.8711 DIHED = 5390.2766 1-4 NB = 1759.0017 1-4 EEL = 24378.0372 VDWAALS = 29949.0317 EELEC = -312012.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 182245.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195615.1453 EKtot = 49966.1332 EPtot = -245581.2785 BOND = 1332.9367 ANGLE = 3684.4192 DIHED = 5413.0145 1-4 NB = 1821.1690 1-4 EEL = 24432.5283 VDWAALS = 29891.3698 EELEC = -312156.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 182246.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195613.6534 EKtot = 49779.6294 EPtot = -245393.2828 BOND = 1379.9550 ANGLE = 3702.0008 DIHED = 5390.9153 1-4 NB = 1811.6682 1-4 EEL = 24425.8135 VDWAALS = 30171.1168 EELEC = -312274.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 182247.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195613.8256 EKtot = 49695.9747 EPtot = -245309.8003 BOND = 1393.8841 ANGLE = 3715.5444 DIHED = 5356.3661 1-4 NB = 1824.7700 1-4 EEL = 24415.4197 VDWAALS = 29713.6833 EELEC = -311729.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 182248.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195614.8215 EKtot = 49983.4483 EPtot = -245598.2697 BOND = 1414.9235 ANGLE = 3714.2030 DIHED = 5395.5740 1-4 NB = 1814.5103 1-4 EEL = 24395.6355 VDWAALS = 29879.8238 EELEC = -312212.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 182249.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195614.5948 EKtot = 49876.0913 EPtot = -245490.6860 BOND = 1385.9149 ANGLE = 3675.4409 DIHED = 5386.5370 1-4 NB = 1792.7909 1-4 EEL = 24418.6579 VDWAALS = 29968.2804 EELEC = -312118.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 182250.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195613.7103 EKtot = 49797.5294 EPtot = -245411.2397 BOND = 1394.5817 ANGLE = 3785.2349 DIHED = 5450.4952 1-4 NB = 1806.0778 1-4 EEL = 24310.0906 VDWAALS = 30001.8179 EELEC = -312159.5379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 182251.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -195613.4216 EKtot = 49538.4838 EPtot = -245151.9054 BOND = 1324.4671 ANGLE = 3768.8845 DIHED = 5373.2147 1-4 NB = 1786.8514 1-4 EEL = 24408.8996 VDWAALS = 29663.0977 EELEC = -311477.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 182252.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195613.5974 EKtot = 49919.0268 EPtot = -245532.6243 BOND = 1396.1589 ANGLE = 3752.5841 DIHED = 5377.9676 1-4 NB = 1794.6640 1-4 EEL = 24342.1092 VDWAALS = 30038.5572 EELEC = -312234.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 182253.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195613.5853 EKtot = 49896.3365 EPtot = -245509.9218 BOND = 1455.1859 ANGLE = 3692.2774 DIHED = 5354.5862 1-4 NB = 1787.0854 1-4 EEL = 24357.4513 VDWAALS = 29966.6408 EELEC = -312123.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 182254.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195614.6197 EKtot = 49878.0001 EPtot = -245492.6198 BOND = 1417.0672 ANGLE = 3743.8213 DIHED = 5414.1049 1-4 NB = 1793.6302 1-4 EEL = 24369.5073 VDWAALS = 29748.0218 EELEC = -311978.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 182255.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195615.4265 EKtot = 50177.4728 EPtot = -245792.8994 BOND = 1394.3038 ANGLE = 3696.1232 DIHED = 5424.1853 1-4 NB = 1840.4205 1-4 EEL = 24388.7797 VDWAALS = 29729.2437 EELEC = -312265.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 182256.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195614.6532 EKtot = 49991.3564 EPtot = -245606.0097 BOND = 1384.7914 ANGLE = 3824.5162 DIHED = 5367.6947 1-4 NB = 1774.5005 1-4 EEL = 24345.9263 VDWAALS = 29999.3101 EELEC = -312302.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 182257.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195614.1277 EKtot = 49923.9604 EPtot = -245538.0881 BOND = 1419.0770 ANGLE = 3676.3116 DIHED = 5388.5993 1-4 NB = 1766.1139 1-4 EEL = 24322.7607 VDWAALS = 30312.8181 EELEC = -312423.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 182258.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195614.4648 EKtot = 49853.5798 EPtot = -245468.0447 BOND = 1414.2407 ANGLE = 3712.4821 DIHED = 5350.4738 1-4 NB = 1792.3056 1-4 EEL = 24448.8149 VDWAALS = 30167.2734 EELEC = -312353.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 182259.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -195612.1644 EKtot = 49557.8200 EPtot = -245169.9844 BOND = 1404.8485 ANGLE = 3758.9750 DIHED = 5434.7104 1-4 NB = 1789.2305 1-4 EEL = 24389.3323 VDWAALS = 29965.4926 EELEC = -311912.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 182260.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195612.8776 EKtot = 50077.1183 EPtot = -245689.9959 BOND = 1419.9906 ANGLE = 3690.4751 DIHED = 5411.0774 1-4 NB = 1770.6234 1-4 EEL = 24433.8361 VDWAALS = 30018.3315 EELEC = -312434.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 182261.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195614.4829 EKtot = 49840.2425 EPtot = -245454.7255 BOND = 1423.1963 ANGLE = 3653.6636 DIHED = 5401.6390 1-4 NB = 1809.0616 1-4 EEL = 24445.3954 VDWAALS = 29661.5401 EELEC = -311849.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 182262.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195614.3902 EKtot = 49906.4421 EPtot = -245520.8323 BOND = 1391.2227 ANGLE = 3715.6087 DIHED = 5421.2445 1-4 NB = 1781.6955 1-4 EEL = 24328.0737 VDWAALS = 30198.2453 EELEC = -312356.9227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 182263.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195614.4541 EKtot = 49710.7321 EPtot = -245325.1862 BOND = 1385.1429 ANGLE = 3731.8754 DIHED = 5369.3520 1-4 NB = 1787.9445 1-4 EEL = 24320.1349 VDWAALS = 29461.1748 EELEC = -311380.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 182264.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195612.7603 EKtot = 49880.2929 EPtot = -245493.0532 BOND = 1386.1456 ANGLE = 3738.2218 DIHED = 5407.1288 1-4 NB = 1803.6996 1-4 EEL = 24362.3924 VDWAALS = 29517.1463 EELEC = -311707.7876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 182265.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195612.7156 EKtot = 49804.9993 EPtot = -245417.7150 BOND = 1407.1939 ANGLE = 3781.6376 DIHED = 5392.2441 1-4 NB = 1785.0574 1-4 EEL = 24386.3240 VDWAALS = 29499.1794 EELEC = -311669.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 182266.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195613.7536 EKtot = 49847.1093 EPtot = -245460.8629 BOND = 1436.8736 ANGLE = 3669.0211 DIHED = 5407.2375 1-4 NB = 1807.1316 1-4 EEL = 24400.5748 VDWAALS = 29799.8455 EELEC = -311981.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 182267.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195613.0158 EKtot = 50053.4634 EPtot = -245666.4792 BOND = 1417.1511 ANGLE = 3741.7100 DIHED = 5484.6174 1-4 NB = 1780.9495 1-4 EEL = 24368.2806 VDWAALS = 29925.6288 EELEC = -312384.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 182268.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195614.4570 EKtot = 49666.0458 EPtot = -245280.5028 BOND = 1386.4452 ANGLE = 3732.7629 DIHED = 5429.9515 1-4 NB = 1807.9481 1-4 EEL = 24426.7241 VDWAALS = 29844.6503 EELEC = -311908.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 182269.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195613.9646 EKtot = 49878.5313 EPtot = -245492.4960 BOND = 1400.6330 ANGLE = 3792.2408 DIHED = 5370.2521 1-4 NB = 1774.8205 1-4 EEL = 24294.5178 VDWAALS = 29911.5608 EELEC = -312036.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 182270.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195613.4126 EKtot = 49967.8895 EPtot = -245581.3021 BOND = 1384.5596 ANGLE = 3798.9156 DIHED = 5396.6156 1-4 NB = 1776.6642 1-4 EEL = 24370.5141 VDWAALS = 30052.5404 EELEC = -312361.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 182271.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195615.2735 EKtot = 49981.9320 EPtot = -245597.2055 BOND = 1439.5064 ANGLE = 3645.3673 DIHED = 5394.8357 1-4 NB = 1791.1553 1-4 EEL = 24396.8500 VDWAALS = 30026.0792 EELEC = -312290.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 182272.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -195613.1512 EKtot = 49503.9281 EPtot = -245117.0793 BOND = 1365.8417 ANGLE = 3821.2200 DIHED = 5395.0703 1-4 NB = 1810.2677 1-4 EEL = 24331.0641 VDWAALS = 29709.2057 EELEC = -311549.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 182273.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195613.1043 EKtot = 49847.1663 EPtot = -245460.2707 BOND = 1424.1268 ANGLE = 3750.5662 DIHED = 5408.7016 1-4 NB = 1775.9170 1-4 EEL = 24366.2053 VDWAALS = 29708.4619 EELEC = -311894.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 182274.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195612.5983 EKtot = 49848.2312 EPtot = -245460.8295 BOND = 1363.3028 ANGLE = 3730.9608 DIHED = 5410.8942 1-4 NB = 1811.7559 1-4 EEL = 24400.2995 VDWAALS = 30254.2001 EELEC = -312432.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 182275.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195613.7366 EKtot = 50049.1497 EPtot = -245662.8863 BOND = 1427.7669 ANGLE = 3705.7413 DIHED = 5398.8975 1-4 NB = 1793.4461 1-4 EEL = 24369.5159 VDWAALS = 30538.9948 EELEC = -312897.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 182276.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195613.8238 EKtot = 49906.0922 EPtot = -245519.9160 BOND = 1388.7460 ANGLE = 3727.8109 DIHED = 5394.1039 1-4 NB = 1793.4429 1-4 EEL = 24421.7506 VDWAALS = 30447.0801 EELEC = -312692.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 182277.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195613.8012 EKtot = 50064.5179 EPtot = -245678.3192 BOND = 1409.4205 ANGLE = 3709.7862 DIHED = 5412.7892 1-4 NB = 1779.3499 1-4 EEL = 24410.9343 VDWAALS = 30088.6017 EELEC = -312489.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 182278.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195613.1914 EKtot = 49735.1173 EPtot = -245348.3087 BOND = 1400.1934 ANGLE = 3797.1081 DIHED = 5398.7718 1-4 NB = 1797.2841 1-4 EEL = 24321.9842 VDWAALS = 29909.8753 EELEC = -311973.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 182279.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195615.0687 EKtot = 50075.8233 EPtot = -245690.8920 BOND = 1407.6430 ANGLE = 3748.7829 DIHED = 5382.5699 1-4 NB = 1783.8570 1-4 EEL = 24325.1620 VDWAALS = 29902.1323 EELEC = -312241.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 182280.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195615.3229 EKtot = 49704.4821 EPtot = -245319.8050 BOND = 1407.6174 ANGLE = 3753.6162 DIHED = 5437.9626 1-4 NB = 1772.9063 1-4 EEL = 24340.3609 VDWAALS = 29758.1905 EELEC = -311790.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 182281.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195613.2152 EKtot = 49780.2968 EPtot = -245393.5120 BOND = 1426.0961 ANGLE = 3744.1779 DIHED = 5398.5994 1-4 NB = 1810.2323 1-4 EEL = 24355.7301 VDWAALS = 29905.8947 EELEC = -312034.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 182282.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195614.3393 EKtot = 49727.3174 EPtot = -245341.6566 BOND = 1431.0781 ANGLE = 3723.4536 DIHED = 5402.3217 1-4 NB = 1830.1158 1-4 EEL = 24397.2017 VDWAALS = 30056.2854 EELEC = -312182.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 182283.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195612.5314 EKtot = 49830.4518 EPtot = -245442.9833 BOND = 1422.6599 ANGLE = 3739.9523 DIHED = 5396.4645 1-4 NB = 1794.4146 1-4 EEL = 24351.9735 VDWAALS = 30164.6949 EELEC = -312313.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 182284.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195613.6110 EKtot = 49704.3438 EPtot = -245317.9548 BOND = 1446.7693 ANGLE = 3760.3385 DIHED = 5380.4658 1-4 NB = 1790.6805 1-4 EEL = 24402.8066 VDWAALS = 30038.9954 EELEC = -312138.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 182285.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195613.9318 EKtot = 49874.7573 EPtot = -245488.6891 BOND = 1380.8019 ANGLE = 3750.4004 DIHED = 5417.1901 1-4 NB = 1791.8888 1-4 EEL = 24376.1402 VDWAALS = 29663.7610 EELEC = -311868.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 182286.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195614.1348 EKtot = 49808.7719 EPtot = -245422.9067 BOND = 1436.6238 ANGLE = 3681.9389 DIHED = 5389.9768 1-4 NB = 1776.0139 1-4 EEL = 24329.0884 VDWAALS = 29668.2236 EELEC = -311704.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 182287.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -195612.5199 EKtot = 49452.8823 EPtot = -245065.4022 BOND = 1428.8393 ANGLE = 3756.0014 DIHED = 5396.2954 1-4 NB = 1791.8831 1-4 EEL = 24309.6707 VDWAALS = 29395.4207 EELEC = -311143.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 182288.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -195614.2892 EKtot = 49547.5965 EPtot = -245161.8857 BOND = 1410.9170 ANGLE = 3757.4818 DIHED = 5373.6190 1-4 NB = 1803.8790 1-4 EEL = 24417.4182 VDWAALS = 29885.8739 EELEC = -311811.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 182289.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195614.2352 EKtot = 50068.2040 EPtot = -245682.4392 BOND = 1431.6709 ANGLE = 3719.7775 DIHED = 5374.2439 1-4 NB = 1770.3445 1-4 EEL = 24412.8337 VDWAALS = 30419.2068 EELEC = -312810.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 182290.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195615.3389 EKtot = 49936.5795 EPtot = -245551.9184 BOND = 1392.1892 ANGLE = 3742.0575 DIHED = 5384.1524 1-4 NB = 1784.6510 1-4 EEL = 24413.5927 VDWAALS = 29964.5273 EELEC = -312233.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 182291.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195613.3789 EKtot = 49826.9970 EPtot = -245440.3759 BOND = 1445.1437 ANGLE = 3763.8403 DIHED = 5400.5691 1-4 NB = 1789.9826 1-4 EEL = 24387.9345 VDWAALS = 29454.0893 EELEC = -311681.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 182292.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195613.9046 EKtot = 49992.0056 EPtot = -245605.9103 BOND = 1391.0275 ANGLE = 3778.9781 DIHED = 5344.2358 1-4 NB = 1769.7867 1-4 EEL = 24325.8927 VDWAALS = 29763.6249 EELEC = -311979.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 182293.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195614.2157 EKtot = 49886.2507 EPtot = -245500.4664 BOND = 1407.2400 ANGLE = 3747.7209 DIHED = 5379.2964 1-4 NB = 1793.2018 1-4 EEL = 24405.3578 VDWAALS = 30036.7616 EELEC = -312270.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 182294.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195613.1608 EKtot = 49764.6358 EPtot = -245377.7966 BOND = 1409.9991 ANGLE = 3724.4114 DIHED = 5393.3205 1-4 NB = 1800.0474 1-4 EEL = 24386.1305 VDWAALS = 29961.5441 EELEC = -312053.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 182295.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195615.3902 EKtot = 49905.1736 EPtot = -245520.5638 BOND = 1390.6639 ANGLE = 3716.6582 DIHED = 5391.8845 1-4 NB = 1772.4404 1-4 EEL = 24380.6051 VDWAALS = 29750.7169 EELEC = -311923.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 182296.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195613.1378 EKtot = 49868.3157 EPtot = -245481.4535 BOND = 1420.6106 ANGLE = 3715.7892 DIHED = 5384.5380 1-4 NB = 1772.6517 1-4 EEL = 24355.8983 VDWAALS = 30327.7459 EELEC = -312458.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 182297.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195614.4506 EKtot = 49740.1111 EPtot = -245354.5617 BOND = 1446.6217 ANGLE = 3716.2353 DIHED = 5404.3984 1-4 NB = 1798.2900 1-4 EEL = 24324.8247 VDWAALS = 29578.3553 EELEC = -311623.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 182298.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195615.3636 EKtot = 49782.8120 EPtot = -245398.1756 BOND = 1396.7570 ANGLE = 3781.3902 DIHED = 5378.8429 1-4 NB = 1818.6533 1-4 EEL = 24361.3967 VDWAALS = 29548.8556 EELEC = -311684.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 182299.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195615.1316 EKtot = 49900.9404 EPtot = -245516.0720 BOND = 1371.8394 ANGLE = 3745.6793 DIHED = 5384.5693 1-4 NB = 1829.0935 1-4 EEL = 24399.3219 VDWAALS = 29702.7669 EELEC = -311949.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 182300.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195614.1198 EKtot = 50084.6138 EPtot = -245698.7336 BOND = 1422.9960 ANGLE = 3793.4559 DIHED = 5434.8246 1-4 NB = 1770.7974 1-4 EEL = 24337.8581 VDWAALS = 29934.3677 EELEC = -312393.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 182301.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195615.1145 EKtot = 50063.7680 EPtot = -245678.8824 BOND = 1385.2449 ANGLE = 3697.3899 DIHED = 5413.9850 1-4 NB = 1842.5222 1-4 EEL = 24441.1706 VDWAALS = 29669.7456 EELEC = -312128.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 182302.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195614.7125 EKtot = 49963.7949 EPtot = -245578.5074 BOND = 1407.0903 ANGLE = 3795.4024 DIHED = 5389.0549 1-4 NB = 1750.4242 1-4 EEL = 24302.7841 VDWAALS = 30058.7896 EELEC = -312282.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 182303.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195616.2567 EKtot = 49972.1308 EPtot = -245588.3875 BOND = 1427.0690 ANGLE = 3616.3513 DIHED = 5360.7044 1-4 NB = 1805.2318 1-4 EEL = 24433.2050 VDWAALS = 30312.5989 EELEC = -312543.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 182304.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195612.8932 EKtot = 49872.5091 EPtot = -245485.4023 BOND = 1436.2985 ANGLE = 3739.3432 DIHED = 5372.1433 1-4 NB = 1792.5047 1-4 EEL = 24420.2828 VDWAALS = 29834.0174 EELEC = -312079.9920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 182305.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195614.2479 EKtot = 49710.5428 EPtot = -245324.7907 BOND = 1436.8849 ANGLE = 3763.0126 DIHED = 5407.3339 1-4 NB = 1797.9789 1-4 EEL = 24397.4530 VDWAALS = 29702.6686 EELEC = -311830.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 182306.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195614.4973 EKtot = 49989.7896 EPtot = -245604.2869 BOND = 1421.3310 ANGLE = 3735.4487 DIHED = 5396.0901 1-4 NB = 1787.1193 1-4 EEL = 24414.1367 VDWAALS = 30153.2749 EELEC = -312511.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 182307.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195614.2960 EKtot = 49787.4914 EPtot = -245401.7875 BOND = 1375.6456 ANGLE = 3817.7677 DIHED = 5374.6943 1-4 NB = 1776.6900 1-4 EEL = 24363.4551 VDWAALS = 29975.3280 EELEC = -312085.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 182308.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195614.2572 EKtot = 49927.1463 EPtot = -245541.4035 BOND = 1423.7913 ANGLE = 3802.4419 DIHED = 5420.2005 1-4 NB = 1802.8648 1-4 EEL = 24344.4011 VDWAALS = 30031.2772 EELEC = -312366.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 182309.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195614.4154 EKtot = 49926.8150 EPtot = -245541.2304 BOND = 1378.0649 ANGLE = 3770.3865 DIHED = 5406.2061 1-4 NB = 1804.6426 1-4 EEL = 24323.1491 VDWAALS = 30335.8676 EELEC = -312559.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 182310.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195615.3243 EKtot = 49777.4049 EPtot = -245392.7292 BOND = 1461.3257 ANGLE = 3701.8908 DIHED = 5421.4861 1-4 NB = 1787.0264 1-4 EEL = 24351.4349 VDWAALS = 29813.4006 EELEC = -311929.2937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 182311.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195613.8297 EKtot = 49703.0481 EPtot = -245316.8779 BOND = 1407.9659 ANGLE = 3881.2818 DIHED = 5368.8028 1-4 NB = 1775.5938 1-4 EEL = 24333.7546 VDWAALS = 30033.2748 EELEC = -312117.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 182312.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195614.5386 EKtot = 49828.2951 EPtot = -245442.8338 BOND = 1409.2298 ANGLE = 3760.3337 DIHED = 5486.2395 1-4 NB = 1761.2823 1-4 EEL = 24329.4110 VDWAALS = 29457.0189 EELEC = -311646.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 182313.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195615.0873 EKtot = 49710.0277 EPtot = -245325.1150 BOND = 1437.6673 ANGLE = 3749.1426 DIHED = 5369.9465 1-4 NB = 1790.6185 1-4 EEL = 24367.2090 VDWAALS = 29832.4855 EELEC = -311872.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 182314.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195614.3281 EKtot = 49946.9399 EPtot = -245561.2681 BOND = 1384.2661 ANGLE = 3798.2869 DIHED = 5372.9131 1-4 NB = 1794.7051 1-4 EEL = 24342.6356 VDWAALS = 29722.3576 EELEC = -311976.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 182315.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195615.5302 EKtot = 50046.1650 EPtot = -245661.6952 BOND = 1419.1947 ANGLE = 3701.4869 DIHED = 5386.6222 1-4 NB = 1822.7896 1-4 EEL = 24418.1918 VDWAALS = 30051.7791 EELEC = -312461.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 182316.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195612.2090 EKtot = 49784.6563 EPtot = -245396.8652 BOND = 1441.5258 ANGLE = 3718.9993 DIHED = 5340.6791 1-4 NB = 1777.5129 1-4 EEL = 24381.2433 VDWAALS = 29594.4811 EELEC = -311651.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 182317.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195614.1762 EKtot = 49898.7684 EPtot = -245512.9447 BOND = 1368.3267 ANGLE = 3761.7885 DIHED = 5340.5785 1-4 NB = 1789.7235 1-4 EEL = 24396.8959 VDWAALS = 30283.5065 EELEC = -312453.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 182318.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195614.2531 EKtot = 49790.4237 EPtot = -245404.6768 BOND = 1370.7910 ANGLE = 3697.2372 DIHED = 5379.1536 1-4 NB = 1819.9663 1-4 EEL = 24399.1964 VDWAALS = 30006.5252 EELEC = -312077.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 182319.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195612.2519 EKtot = 49608.2678 EPtot = -245220.5198 BOND = 1388.3830 ANGLE = 3736.4524 DIHED = 5401.3204 1-4 NB = 1796.9148 1-4 EEL = 24378.4690 VDWAALS = 29712.2326 EELEC = -311634.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 182320.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195615.4802 EKtot = 49932.9072 EPtot = -245548.3874 BOND = 1420.0998 ANGLE = 3731.0747 DIHED = 5376.3519 1-4 NB = 1789.4721 1-4 EEL = 24361.2022 VDWAALS = 29948.0988 EELEC = -312174.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 182321.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195614.5383 EKtot = 49898.9734 EPtot = -245513.5117 BOND = 1410.7795 ANGLE = 3745.9752 DIHED = 5378.5478 1-4 NB = 1788.6021 1-4 EEL = 24292.8399 VDWAALS = 29645.0334 EELEC = -311775.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 182322.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195614.9839 EKtot = 50195.0434 EPtot = -245810.0272 BOND = 1396.4777 ANGLE = 3664.1471 DIHED = 5390.9919 1-4 NB = 1786.2845 1-4 EEL = 24391.1066 VDWAALS = 30055.3435 EELEC = -312494.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 182323.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195614.5458 EKtot = 49746.8837 EPtot = -245361.4295 BOND = 1389.9654 ANGLE = 3776.8412 DIHED = 5361.3689 1-4 NB = 1774.9618 1-4 EEL = 24318.0588 VDWAALS = 30096.0420 EELEC = -312078.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 182324.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195615.6085 EKtot = 49796.2899 EPtot = -245411.8984 BOND = 1403.9206 ANGLE = 3610.0014 DIHED = 5431.4456 1-4 NB = 1801.1316 1-4 EEL = 24441.8477 VDWAALS = 30206.0234 EELEC = -312306.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 182325.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195614.5515 EKtot = 49990.9421 EPtot = -245605.4937 BOND = 1403.7262 ANGLE = 3745.2440 DIHED = 5363.1101 1-4 NB = 1801.4210 1-4 EEL = 24394.0281 VDWAALS = 29858.8915 EELEC = -312171.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 182326.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195613.7172 EKtot = 49844.5034 EPtot = -245458.2206 BOND = 1463.9203 ANGLE = 3723.2075 DIHED = 5343.8400 1-4 NB = 1789.4542 1-4 EEL = 24358.8452 VDWAALS = 29792.1271 EELEC = -311929.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 182327.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195613.4043 EKtot = 49865.1951 EPtot = -245478.5994 BOND = 1421.7376 ANGLE = 3678.6068 DIHED = 5374.8650 1-4 NB = 1788.0316 1-4 EEL = 24384.2322 VDWAALS = 30197.6315 EELEC = -312323.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 182328.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195613.6924 EKtot = 49685.8166 EPtot = -245299.5091 BOND = 1362.6973 ANGLE = 3676.4453 DIHED = 5384.2931 1-4 NB = 1816.0327 1-4 EEL = 24391.0507 VDWAALS = 29914.9565 EELEC = -311844.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 182329.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195613.3169 EKtot = 50122.4679 EPtot = -245735.7847 BOND = 1417.8214 ANGLE = 3715.0396 DIHED = 5416.9268 1-4 NB = 1798.5003 1-4 EEL = 24333.9748 VDWAALS = 30141.2116 EELEC = -312559.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 182330.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195613.7542 EKtot = 49746.0867 EPtot = -245359.8409 BOND = 1362.4033 ANGLE = 3720.1768 DIHED = 5385.6306 1-4 NB = 1802.8164 1-4 EEL = 24347.1734 VDWAALS = 29777.1119 EELEC = -311755.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 182331.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195614.7565 EKtot = 50081.9208 EPtot = -245696.6773 BOND = 1395.7688 ANGLE = 3665.4216 DIHED = 5400.1994 1-4 NB = 1777.0846 1-4 EEL = 24396.0000 VDWAALS = 29780.2807 EELEC = -312111.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 182332.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195614.4837 EKtot = 49963.0716 EPtot = -245577.5553 BOND = 1356.7571 ANGLE = 3665.2565 DIHED = 5369.0310 1-4 NB = 1789.4377 1-4 EEL = 24387.8223 VDWAALS = 29820.5388 EELEC = -311966.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 182333.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195615.7570 EKtot = 49927.7255 EPtot = -245543.4825 BOND = 1352.5528 ANGLE = 3683.7935 DIHED = 5379.7655 1-4 NB = 1793.0593 1-4 EEL = 24370.5180 VDWAALS = 30013.9425 EELEC = -312137.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 182334.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195612.3283 EKtot = 49641.8114 EPtot = -245254.1397 BOND = 1405.2548 ANGLE = 3745.5260 DIHED = 5389.6242 1-4 NB = 1761.4461 1-4 EEL = 24331.8010 VDWAALS = 30163.9929 EELEC = -312051.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 182335.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195613.8037 EKtot = 49944.4623 EPtot = -245558.2659 BOND = 1396.7249 ANGLE = 3667.8205 DIHED = 5382.8770 1-4 NB = 1784.0431 1-4 EEL = 24431.0670 VDWAALS = 29871.2112 EELEC = -312092.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 182336.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195614.8732 EKtot = 50161.1636 EPtot = -245776.0368 BOND = 1385.7097 ANGLE = 3718.9297 DIHED = 5378.3254 1-4 NB = 1793.8853 1-4 EEL = 24367.2741 VDWAALS = 29934.6803 EELEC = -312354.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 182337.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195614.1157 EKtot = 49965.5295 EPtot = -245579.6451 BOND = 1423.0362 ANGLE = 3654.0772 DIHED = 5423.9992 1-4 NB = 1787.8543 1-4 EEL = 24387.5276 VDWAALS = 29787.5529 EELEC = -312043.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 182338.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195613.1394 EKtot = 49959.1194 EPtot = -245572.2588 BOND = 1447.9196 ANGLE = 3719.3086 DIHED = 5431.2799 1-4 NB = 1791.6983 1-4 EEL = 24329.6274 VDWAALS = 30045.2161 EELEC = -312337.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 182339.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195615.4764 EKtot = 49902.0622 EPtot = -245517.5387 BOND = 1335.3637 ANGLE = 3663.2870 DIHED = 5423.7688 1-4 NB = 1819.5882 1-4 EEL = 24425.6538 VDWAALS = 29701.0188 EELEC = -311886.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 182340.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195614.8286 EKtot = 49963.8697 EPtot = -245578.6983 BOND = 1386.7663 ANGLE = 3707.9636 DIHED = 5375.0490 1-4 NB = 1770.0388 1-4 EEL = 24379.7635 VDWAALS = 29804.6597 EELEC = -312002.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 182341.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195615.5139 EKtot = 49897.2061 EPtot = -245512.7200 BOND = 1424.6317 ANGLE = 3637.2704 DIHED = 5403.2544 1-4 NB = 1779.0571 1-4 EEL = 24342.0591 VDWAALS = 29937.6271 EELEC = -312036.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 182342.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195614.9102 EKtot = 49871.4559 EPtot = -245486.3660 BOND = 1402.5171 ANGLE = 3676.3551 DIHED = 5386.6472 1-4 NB = 1820.4778 1-4 EEL = 24445.4549 VDWAALS = 29783.9179 EELEC = -312001.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 182343.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195613.6191 EKtot = 49773.1682 EPtot = -245386.7873 BOND = 1400.6056 ANGLE = 3680.6596 DIHED = 5414.9025 1-4 NB = 1795.2517 1-4 EEL = 24376.1748 VDWAALS = 29861.6655 EELEC = -311916.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 182344.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195613.5333 EKtot = 49933.0226 EPtot = -245546.5559 BOND = 1401.6137 ANGLE = 3657.3550 DIHED = 5378.8931 1-4 NB = 1776.3943 1-4 EEL = 24247.2443 VDWAALS = 29955.6962 EELEC = -311963.7525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 182345.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195614.1011 EKtot = 50057.5087 EPtot = -245671.6099 BOND = 1416.2541 ANGLE = 3692.7896 DIHED = 5356.5162 1-4 NB = 1780.4541 1-4 EEL = 24367.7319 VDWAALS = 29739.8284 EELEC = -312025.1841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 182346.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195613.9663 EKtot = 49986.9386 EPtot = -245600.9049 BOND = 1452.1895 ANGLE = 3690.3051 DIHED = 5407.0371 1-4 NB = 1770.5491 1-4 EEL = 24360.2490 VDWAALS = 30032.2023 EELEC = -312313.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 182347.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195613.5009 EKtot = 49810.7720 EPtot = -245424.2729 BOND = 1398.9882 ANGLE = 3707.0548 DIHED = 5357.6640 1-4 NB = 1811.1964 1-4 EEL = 24419.0066 VDWAALS = 30026.8889 EELEC = -312145.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 182348.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195613.6660 EKtot = 49954.6667 EPtot = -245568.3326 BOND = 1399.9079 ANGLE = 3766.4215 DIHED = 5423.5525 1-4 NB = 1790.2810 1-4 EEL = 24396.6778 VDWAALS = 30029.7306 EELEC = -312374.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 182349.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195613.9228 EKtot = 49869.6084 EPtot = -245483.5313 BOND = 1380.0573 ANGLE = 3830.6005 DIHED = 5393.2577 1-4 NB = 1783.7248 1-4 EEL = 24338.0135 VDWAALS = 30035.8903 EELEC = -312245.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 182350.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195612.5363 EKtot = 49742.0719 EPtot = -245354.6081 BOND = 1410.9493 ANGLE = 3795.5205 DIHED = 5426.0871 1-4 NB = 1780.2560 1-4 EEL = 24396.2196 VDWAALS = 29744.0185 EELEC = -311907.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 182351.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195613.7439 EKtot = 49873.9042 EPtot = -245487.6481 BOND = 1399.3745 ANGLE = 3741.5367 DIHED = 5398.3094 1-4 NB = 1814.9499 1-4 EEL = 24399.1015 VDWAALS = 30027.4233 EELEC = -312268.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 182352.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195614.5778 EKtot = 49791.1668 EPtot = -245405.7446 BOND = 1422.7063 ANGLE = 3715.8794 DIHED = 5394.4002 1-4 NB = 1824.7316 1-4 EEL = 24365.3222 VDWAALS = 29652.2018 EELEC = -311780.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 182353.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195615.6897 EKtot = 50044.2372 EPtot = -245659.9269 BOND = 1329.3587 ANGLE = 3730.6632 DIHED = 5386.5549 1-4 NB = 1840.1463 1-4 EEL = 24392.1774 VDWAALS = 29689.3481 EELEC = -312028.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 182354.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195614.6529 EKtot = 50041.9041 EPtot = -245656.5570 BOND = 1354.2119 ANGLE = 3733.1531 DIHED = 5395.5429 1-4 NB = 1803.5847 1-4 EEL = 24467.1371 VDWAALS = 29846.9494 EELEC = -312257.1361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 182355.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195615.0577 EKtot = 50040.0923 EPtot = -245655.1500 BOND = 1444.4449 ANGLE = 3699.4095 DIHED = 5379.0272 1-4 NB = 1757.2806 1-4 EEL = 24319.4276 VDWAALS = 29923.2761 EELEC = -312178.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 182356.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195617.4490 EKtot = 50108.1886 EPtot = -245725.6376 BOND = 1415.8744 ANGLE = 3663.2232 DIHED = 5392.9870 1-4 NB = 1791.1440 1-4 EEL = 24429.6952 VDWAALS = 30389.5690 EELEC = -312808.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 182357.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195613.6327 EKtot = 49817.1643 EPtot = -245430.7970 BOND = 1402.4839 ANGLE = 3820.3536 DIHED = 5418.1342 1-4 NB = 1803.8887 1-4 EEL = 24408.3955 VDWAALS = 29376.4499 EELEC = -311660.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 182358.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195614.2731 EKtot = 49799.8435 EPtot = -245414.1166 BOND = 1457.1132 ANGLE = 3798.1026 DIHED = 5341.4887 1-4 NB = 1783.2299 1-4 EEL = 24308.5925 VDWAALS = 29829.6949 EELEC = -311932.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 182359.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195615.6219 EKtot = 49906.3944 EPtot = -245522.0162 BOND = 1462.1711 ANGLE = 3698.3906 DIHED = 5409.4349 1-4 NB = 1786.3028 1-4 EEL = 24433.4349 VDWAALS = 29846.8982 EELEC = -312158.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 182360.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195613.9182 EKtot = 49913.5876 EPtot = -245527.5058 BOND = 1438.6962 ANGLE = 3735.2862 DIHED = 5424.4364 1-4 NB = 1781.8406 1-4 EEL = 24395.9162 VDWAALS = 29445.9629 EELEC = -311749.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 182361.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195615.4314 EKtot = 50210.9188 EPtot = -245826.3502 BOND = 1437.6227 ANGLE = 3713.8434 DIHED = 5389.4468 1-4 NB = 1753.0575 1-4 EEL = 24392.3103 VDWAALS = 29924.2224 EELEC = -312436.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 182362.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195615.0011 EKtot = 49929.1131 EPtot = -245544.1142 BOND = 1390.3653 ANGLE = 3715.8812 DIHED = 5354.2787 1-4 NB = 1779.6293 1-4 EEL = 24363.2366 VDWAALS = 29857.4778 EELEC = -312004.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 182363.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195613.0069 EKtot = 49799.0555 EPtot = -245412.0624 BOND = 1483.0750 ANGLE = 3732.0465 DIHED = 5417.2403 1-4 NB = 1783.5254 1-4 EEL = 24415.9825 VDWAALS = 30113.6208 EELEC = -312357.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 182364.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195613.2214 EKtot = 49756.3219 EPtot = -245369.5433 BOND = 1401.2648 ANGLE = 3744.7756 DIHED = 5383.4631 1-4 NB = 1779.0979 1-4 EEL = 24337.4581 VDWAALS = 29774.8554 EELEC = -311790.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 182365.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195613.5192 EKtot = 50064.7690 EPtot = -245678.2882 BOND = 1380.4879 ANGLE = 3775.5772 DIHED = 5382.9787 1-4 NB = 1843.3568 1-4 EEL = 24421.3228 VDWAALS = 29853.8188 EELEC = -312335.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 182366.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195613.2849 EKtot = 49646.6142 EPtot = -245259.8992 BOND = 1398.8274 ANGLE = 3768.8741 DIHED = 5350.5659 1-4 NB = 1802.3990 1-4 EEL = 24351.8713 VDWAALS = 29987.5212 EELEC = -311919.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 182367.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195615.2850 EKtot = 50020.4208 EPtot = -245635.7059 BOND = 1386.9665 ANGLE = 3714.2005 DIHED = 5359.7917 1-4 NB = 1821.0300 1-4 EEL = 24400.2039 VDWAALS = 30102.8463 EELEC = -312420.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 182368.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195613.2852 EKtot = 50047.1235 EPtot = -245660.4087 BOND = 1385.4125 ANGLE = 3769.6477 DIHED = 5376.6795 1-4 NB = 1801.4482 1-4 EEL = 24344.6415 VDWAALS = 29700.7584 EELEC = -312038.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 182369.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195613.5224 EKtot = 49875.4428 EPtot = -245488.9652 BOND = 1337.4261 ANGLE = 3762.5375 DIHED = 5332.9098 1-4 NB = 1777.7575 1-4 EEL = 24339.5793 VDWAALS = 29370.7262 EELEC = -311409.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 182370.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195615.3584 EKtot = 49905.6787 EPtot = -245521.0372 BOND = 1336.1252 ANGLE = 3654.2091 DIHED = 5362.4157 1-4 NB = 1800.3228 1-4 EEL = 24410.4337 VDWAALS = 30000.0416 EELEC = -312084.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 182371.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195614.8666 EKtot = 49788.5689 EPtot = -245403.4355 BOND = 1355.0642 ANGLE = 3663.4966 DIHED = 5370.8086 1-4 NB = 1774.6557 1-4 EEL = 24445.2248 VDWAALS = 30285.8660 EELEC = -312298.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 182372.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195615.3352 EKtot = 50061.7371 EPtot = -245677.0723 BOND = 1369.1962 ANGLE = 3582.6351 DIHED = 5349.1520 1-4 NB = 1791.4385 1-4 EEL = 24408.8392 VDWAALS = 29846.2121 EELEC = -312024.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 182373.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195615.0447 EKtot = 50027.0825 EPtot = -245642.1271 BOND = 1351.2191 ANGLE = 3669.6151 DIHED = 5376.0522 1-4 NB = 1802.0657 1-4 EEL = 24411.0089 VDWAALS = 30101.8603 EELEC = -312353.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 182374.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195615.0017 EKtot = 49919.2283 EPtot = -245534.2300 BOND = 1416.7365 ANGLE = 3700.4476 DIHED = 5385.2895 1-4 NB = 1794.4650 1-4 EEL = 24358.4101 VDWAALS = 29559.3977 EELEC = -311748.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 182375.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195614.7810 EKtot = 49902.2959 EPtot = -245517.0769 BOND = 1362.9514 ANGLE = 3699.8620 DIHED = 5401.6404 1-4 NB = 1809.2180 1-4 EEL = 24379.1142 VDWAALS = 29858.9533 EELEC = -312028.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 182376.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195612.8641 EKtot = 49896.2908 EPtot = -245509.1549 BOND = 1383.7466 ANGLE = 3752.4494 DIHED = 5402.1021 1-4 NB = 1810.5882 1-4 EEL = 24437.5061 VDWAALS = 29730.0129 EELEC = -312025.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 182377.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195614.3243 EKtot = 49875.7995 EPtot = -245490.1238 BOND = 1375.8307 ANGLE = 3774.9010 DIHED = 5357.7419 1-4 NB = 1749.4256 1-4 EEL = 24357.8692 VDWAALS = 30176.9306 EELEC = -312282.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 182378.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195614.9931 EKtot = 49981.6892 EPtot = -245596.6823 BOND = 1379.0419 ANGLE = 3729.3987 DIHED = 5385.5178 1-4 NB = 1807.1224 1-4 EEL = 24404.5676 VDWAALS = 29520.0091 EELEC = -311822.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 182379.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195614.1205 EKtot = 49770.4100 EPtot = -245384.5305 BOND = 1402.8604 ANGLE = 3756.1384 DIHED = 5388.8724 1-4 NB = 1772.2618 1-4 EEL = 24376.8597 VDWAALS = 29910.4875 EELEC = -311992.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 182380.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195613.2711 EKtot = 49911.7116 EPtot = -245524.9826 BOND = 1400.5757 ANGLE = 3682.8932 DIHED = 5379.2587 1-4 NB = 1774.6223 1-4 EEL = 24367.2577 VDWAALS = 29968.9001 EELEC = -312098.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 182381.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195615.2804 EKtot = 50156.6218 EPtot = -245771.9021 BOND = 1355.1123 ANGLE = 3663.6633 DIHED = 5363.8099 1-4 NB = 1818.5023 1-4 EEL = 24374.3916 VDWAALS = 30154.8867 EELEC = -312502.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 182382.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195614.8485 EKtot = 49859.7482 EPtot = -245474.5966 BOND = 1414.9181 ANGLE = 3719.9428 DIHED = 5431.3279 1-4 NB = 1793.4915 1-4 EEL = 24397.7625 VDWAALS = 29741.7616 EELEC = -311973.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 182383.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195613.5585 EKtot = 49875.5328 EPtot = -245489.0913 BOND = 1378.1139 ANGLE = 3662.6085 DIHED = 5392.1249 1-4 NB = 1793.5707 1-4 EEL = 24414.0204 VDWAALS = 29625.4858 EELEC = -311755.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 182384.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195613.0334 EKtot = 49841.7157 EPtot = -245454.7492 BOND = 1392.3315 ANGLE = 3677.4958 DIHED = 5410.9331 1-4 NB = 1795.7068 1-4 EEL = 24409.6211 VDWAALS = 30055.7264 EELEC = -312196.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 182385.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195613.2914 EKtot = 49920.1565 EPtot = -245533.4479 BOND = 1403.5813 ANGLE = 3711.7485 DIHED = 5434.8928 1-4 NB = 1765.0129 1-4 EEL = 24396.3202 VDWAALS = 30030.1089 EELEC = -312275.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 182386.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195613.4168 EKtot = 49819.8251 EPtot = -245433.2418 BOND = 1368.9668 ANGLE = 3715.8038 DIHED = 5336.3390 1-4 NB = 1797.6609 1-4 EEL = 24456.8009 VDWAALS = 30230.7106 EELEC = -312339.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 182387.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195613.8438 EKtot = 49765.3972 EPtot = -245379.2410 BOND = 1434.6691 ANGLE = 3637.7908 DIHED = 5380.3423 1-4 NB = 1793.4712 1-4 EEL = 24376.8169 VDWAALS = 29466.9547 EELEC = -311469.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 182388.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195614.8880 EKtot = 49893.8313 EPtot = -245508.7193 BOND = 1393.2902 ANGLE = 3678.8329 DIHED = 5415.3926 1-4 NB = 1771.3514 1-4 EEL = 24352.5458 VDWAALS = 29514.3188 EELEC = -311634.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 182389.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195615.3767 EKtot = 49894.9003 EPtot = -245510.2771 BOND = 1346.5773 ANGLE = 3732.5467 DIHED = 5417.5333 1-4 NB = 1805.1176 1-4 EEL = 24391.8980 VDWAALS = 30262.6036 EELEC = -312466.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 182390.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195614.2815 EKtot = 49826.7357 EPtot = -245441.0172 BOND = 1393.5988 ANGLE = 3738.6302 DIHED = 5382.5120 1-4 NB = 1754.8566 1-4 EEL = 24337.3757 VDWAALS = 29904.4397 EELEC = -311952.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 182391.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -195612.4299 EKtot = 49603.5409 EPtot = -245215.9707 BOND = 1416.2618 ANGLE = 3698.1255 DIHED = 5383.9881 1-4 NB = 1781.1791 1-4 EEL = 24340.0393 VDWAALS = 29342.2693 EELEC = -311177.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 182392.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195613.8045 EKtot = 49761.6891 EPtot = -245375.4936 BOND = 1380.5360 ANGLE = 3666.3758 DIHED = 5410.1067 1-4 NB = 1780.3716 1-4 EEL = 24357.8362 VDWAALS = 29887.3365 EELEC = -311858.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 182393.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195612.9477 EKtot = 49691.1976 EPtot = -245304.1453 BOND = 1375.0565 ANGLE = 3684.7972 DIHED = 5360.1839 1-4 NB = 1773.3081 1-4 EEL = 24345.7488 VDWAALS = 29939.7428 EELEC = -311782.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 182394.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195614.0103 EKtot = 49909.1869 EPtot = -245523.1972 BOND = 1394.0679 ANGLE = 3680.2404 DIHED = 5315.0619 1-4 NB = 1784.4563 1-4 EEL = 24410.3054 VDWAALS = 29943.9327 EELEC = -312051.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 182395.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195614.1011 EKtot = 50023.4298 EPtot = -245637.5309 BOND = 1357.6073 ANGLE = 3661.9733 DIHED = 5384.8008 1-4 NB = 1806.8409 1-4 EEL = 24389.1751 VDWAALS = 29812.3493 EELEC = -312050.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 182396.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195614.4398 EKtot = 50001.5527 EPtot = -245615.9925 BOND = 1385.4915 ANGLE = 3696.5735 DIHED = 5394.5435 1-4 NB = 1797.8995 1-4 EEL = 24362.6988 VDWAALS = 30096.7611 EELEC = -312349.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 182397.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195614.2600 EKtot = 50014.8223 EPtot = -245629.0822 BOND = 1357.5397 ANGLE = 3652.3529 DIHED = 5348.4264 1-4 NB = 1779.3270 1-4 EEL = 24369.7353 VDWAALS = 29985.2197 EELEC = -312121.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 182398.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195613.9609 EKtot = 49882.5540 EPtot = -245496.5148 BOND = 1368.2338 ANGLE = 3684.4264 DIHED = 5430.0699 1-4 NB = 1809.3833 1-4 EEL = 24405.9962 VDWAALS = 29834.5199 EELEC = -312029.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 182399.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195612.1335 EKtot = 49794.2594 EPtot = -245406.3929 BOND = 1417.5300 ANGLE = 3655.8247 DIHED = 5384.1656 1-4 NB = 1776.4257 1-4 EEL = 24314.3438 VDWAALS = 29767.9096 EELEC = -311722.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 182400.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195612.8303 EKtot = 49980.3466 EPtot = -245593.1770 BOND = 1378.7285 ANGLE = 3690.3506 DIHED = 5409.7392 1-4 NB = 1780.9887 1-4 EEL = 24311.7600 VDWAALS = 30066.8231 EELEC = -312231.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 182401.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195613.5517 EKtot = 49758.1017 EPtot = -245371.6535 BOND = 1399.5938 ANGLE = 3697.6886 DIHED = 5398.3579 1-4 NB = 1785.4592 1-4 EEL = 24360.1708 VDWAALS = 30015.4057 EELEC = -312028.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 182402.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195613.5751 EKtot = 49865.6254 EPtot = -245479.2005 BOND = 1347.9602 ANGLE = 3611.6710 DIHED = 5340.4746 1-4 NB = 1789.7668 1-4 EEL = 24381.2437 VDWAALS = 29921.3828 EELEC = -311871.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 182403.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195613.3990 EKtot = 49956.9984 EPtot = -245570.3975 BOND = 1397.0965 ANGLE = 3690.9938 DIHED = 5455.8040 1-4 NB = 1802.6219 1-4 EEL = 24331.6633 VDWAALS = 30307.3145 EELEC = -312555.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 182404.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195612.8945 EKtot = 49843.4369 EPtot = -245456.3314 BOND = 1413.9000 ANGLE = 3660.5238 DIHED = 5345.0361 1-4 NB = 1742.7933 1-4 EEL = 24292.6568 VDWAALS = 29744.1480 EELEC = -311655.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 182405.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195615.3789 EKtot = 49886.9645 EPtot = -245502.3434 BOND = 1400.6430 ANGLE = 3647.3405 DIHED = 5383.6784 1-4 NB = 1808.0427 1-4 EEL = 24368.8906 VDWAALS = 29468.9514 EELEC = -311579.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 182406.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195613.6902 EKtot = 49866.0289 EPtot = -245479.7191 BOND = 1406.1372 ANGLE = 3634.3809 DIHED = 5373.7581 1-4 NB = 1756.5647 1-4 EEL = 24396.4735 VDWAALS = 29127.1142 EELEC = -311174.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 182407.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195612.7356 EKtot = 49817.3608 EPtot = -245430.0964 BOND = 1390.6158 ANGLE = 3640.4117 DIHED = 5450.4688 1-4 NB = 1772.9614 1-4 EEL = 24453.7285 VDWAALS = 30091.4881 EELEC = -312229.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 182408.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195614.0213 EKtot = 49805.3475 EPtot = -245419.3688 BOND = 1391.8367 ANGLE = 3688.1639 DIHED = 5371.8046 1-4 NB = 1792.9760 1-4 EEL = 24334.2650 VDWAALS = 30059.7527 EELEC = -312058.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 182409.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195614.2418 EKtot = 49871.6761 EPtot = -245485.9179 BOND = 1353.8482 ANGLE = 3614.6710 DIHED = 5377.3544 1-4 NB = 1795.3783 1-4 EEL = 24445.0466 VDWAALS = 29526.2140 EELEC = -311598.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 182410.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195614.3848 EKtot = 49979.1911 EPtot = -245593.5759 BOND = 1382.2432 ANGLE = 3716.0389 DIHED = 5367.8265 1-4 NB = 1796.3473 1-4 EEL = 24391.9503 VDWAALS = 29813.7868 EELEC = -312061.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 182411.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195613.8644 EKtot = 49814.4160 EPtot = -245428.2804 BOND = 1371.4730 ANGLE = 3644.7200 DIHED = 5424.9478 1-4 NB = 1779.5374 1-4 EEL = 24365.7150 VDWAALS = 29730.8031 EELEC = -311745.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 182412.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195612.6921 EKtot = 49902.4369 EPtot = -245515.1290 BOND = 1367.4381 ANGLE = 3688.8390 DIHED = 5356.6106 1-4 NB = 1808.4616 1-4 EEL = 24398.0548 VDWAALS = 29945.4517 EELEC = -312079.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 182413.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -195614.3198 EKtot = 49540.4982 EPtot = -245154.8180 BOND = 1374.8201 ANGLE = 3648.4392 DIHED = 5370.1802 1-4 NB = 1801.9291 1-4 EEL = 24336.9212 VDWAALS = 29982.8657 EELEC = -311669.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 182414.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195615.3248 EKtot = 50038.6228 EPtot = -245653.9477 BOND = 1368.5244 ANGLE = 3698.3882 DIHED = 5381.9070 1-4 NB = 1764.7744 1-4 EEL = 24385.0722 VDWAALS = 29472.2555 EELEC = -311724.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 182415.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195613.9012 EKtot = 49835.0242 EPtot = -245448.9254 BOND = 1427.2026 ANGLE = 3645.8136 DIHED = 5423.3573 1-4 NB = 1798.6005 1-4 EEL = 24292.4663 VDWAALS = 29738.2680 EELEC = -311774.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 182416.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195614.2529 EKtot = 49962.9167 EPtot = -245577.1696 BOND = 1393.4159 ANGLE = 3663.5119 DIHED = 5423.7213 1-4 NB = 1805.3700 1-4 EEL = 24320.6776 VDWAALS = 30043.6977 EELEC = -312227.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 182417.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195613.9877 EKtot = 49948.3745 EPtot = -245562.3622 BOND = 1338.7889 ANGLE = 3719.1897 DIHED = 5371.0746 1-4 NB = 1803.7200 1-4 EEL = 24371.1006 VDWAALS = 29897.8278 EELEC = -312064.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 182418.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195614.5631 EKtot = 49947.9161 EPtot = -245562.4792 BOND = 1355.3912 ANGLE = 3711.1751 DIHED = 5376.9098 1-4 NB = 1798.6339 1-4 EEL = 24319.1122 VDWAALS = 29551.6654 EELEC = -311675.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 182419.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195613.8831 EKtot = 49776.2124 EPtot = -245390.0956 BOND = 1401.9381 ANGLE = 3675.1946 DIHED = 5418.6983 1-4 NB = 1798.2169 1-4 EEL = 24431.9360 VDWAALS = 29854.8448 EELEC = -311970.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 182420.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195614.4263 EKtot = 49747.4602 EPtot = -245361.8865 BOND = 1376.9776 ANGLE = 3648.0433 DIHED = 5449.5473 1-4 NB = 1794.1754 1-4 EEL = 24439.8554 VDWAALS = 29568.8395 EELEC = -311639.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 182421.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195615.8534 EKtot = 50142.4512 EPtot = -245758.3047 BOND = 1407.2416 ANGLE = 3635.2456 DIHED = 5407.4834 1-4 NB = 1770.2541 1-4 EEL = 24380.5225 VDWAALS = 30143.4310 EELEC = -312502.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 182422.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195612.7623 EKtot = 49916.6509 EPtot = -245529.4132 BOND = 1401.7311 ANGLE = 3691.3877 DIHED = 5414.2877 1-4 NB = 1812.8104 1-4 EEL = 24351.2511 VDWAALS = 30015.8475 EELEC = -312216.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 182423.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195616.2599 EKtot = 49925.5004 EPtot = -245541.7602 BOND = 1391.2656 ANGLE = 3626.3616 DIHED = 5387.2070 1-4 NB = 1773.4596 1-4 EEL = 24376.3329 VDWAALS = 30053.6077 EELEC = -312149.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 182424.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195614.8922 EKtot = 49675.8121 EPtot = -245290.7043 BOND = 1376.9574 ANGLE = 3691.0808 DIHED = 5420.2578 1-4 NB = 1796.1661 1-4 EEL = 24398.0333 VDWAALS = 30154.8672 EELEC = -312128.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 182425.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195615.8650 EKtot = 49862.6774 EPtot = -245478.5424 BOND = 1379.5194 ANGLE = 3625.9527 DIHED = 5367.0179 1-4 NB = 1802.7748 1-4 EEL = 24335.9251 VDWAALS = 29887.8162 EELEC = -311877.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 182426.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195613.8522 EKtot = 49836.6733 EPtot = -245450.5254 BOND = 1363.5700 ANGLE = 3709.7590 DIHED = 5400.5864 1-4 NB = 1803.8667 1-4 EEL = 24350.7847 VDWAALS = 29939.0395 EELEC = -312018.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 182427.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195613.7088 EKtot = 49778.7189 EPtot = -245392.4277 BOND = 1384.1585 ANGLE = 3669.7835 DIHED = 5417.9747 1-4 NB = 1798.4344 1-4 EEL = 24361.8373 VDWAALS = 30210.8345 EELEC = -312235.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 182428.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195614.2319 EKtot = 49875.8097 EPtot = -245490.0416 BOND = 1355.5356 ANGLE = 3701.0813 DIHED = 5424.5750 1-4 NB = 1802.1677 1-4 EEL = 24415.5529 VDWAALS = 29977.0729 EELEC = -312166.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 182429.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -195614.9395 EKtot = 49616.5985 EPtot = -245231.5381 BOND = 1371.4807 ANGLE = 3711.0710 DIHED = 5430.1040 1-4 NB = 1801.0313 1-4 EEL = 24351.3254 VDWAALS = 29806.2402 EELEC = -311702.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 182430.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195614.7858 EKtot = 49905.7617 EPtot = -245520.5475 BOND = 1378.9513 ANGLE = 3669.1452 DIHED = 5405.1143 1-4 NB = 1803.5899 1-4 EEL = 24431.5395 VDWAALS = 29820.0368 EELEC = -312028.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 182431.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195613.2859 EKtot = 49573.6298 EPtot = -245186.9157 BOND = 1410.6032 ANGLE = 3699.2734 DIHED = 5418.8013 1-4 NB = 1765.3799 1-4 EEL = 24348.4078 VDWAALS = 29887.2762 EELEC = -311716.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 182432.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195614.6561 EKtot = 49708.4012 EPtot = -245323.0573 BOND = 1392.2616 ANGLE = 3732.4155 DIHED = 5388.8127 1-4 NB = 1765.1360 1-4 EEL = 24285.8208 VDWAALS = 29980.1714 EELEC = -311867.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 182433.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195612.7808 EKtot = 49622.4337 EPtot = -245235.2145 BOND = 1412.1401 ANGLE = 3667.4739 DIHED = 5367.2310 1-4 NB = 1803.4889 1-4 EEL = 24429.3904 VDWAALS = 29747.4501 EELEC = -311662.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 182434.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195615.7260 EKtot = 49703.9476 EPtot = -245319.6736 BOND = 1380.3395 ANGLE = 3614.4637 DIHED = 5389.2692 1-4 NB = 1796.2338 1-4 EEL = 24413.3927 VDWAALS = 29834.8794 EELEC = -311748.2520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 182435.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195614.7157 EKtot = 49832.1949 EPtot = -245446.9105 BOND = 1419.6673 ANGLE = 3644.1276 DIHED = 5365.8255 1-4 NB = 1781.9570 1-4 EEL = 24329.3058 VDWAALS = 29549.6404 EELEC = -311537.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 182436.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195612.4278 EKtot = 49888.3193 EPtot = -245500.7471 BOND = 1373.4104 ANGLE = 3723.8453 DIHED = 5378.2279 1-4 NB = 1802.5317 1-4 EEL = 24334.3042 VDWAALS = 30055.4886 EELEC = -312168.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 182437.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195614.0893 EKtot = 49682.9345 EPtot = -245297.0238 BOND = 1369.2796 ANGLE = 3639.9986 DIHED = 5399.1228 1-4 NB = 1813.6290 1-4 EEL = 24343.6605 VDWAALS = 29915.2139 EELEC = -311777.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 182438.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195614.6073 EKtot = 49746.7222 EPtot = -245361.3295 BOND = 1413.1788 ANGLE = 3599.6356 DIHED = 5378.3799 1-4 NB = 1757.0464 1-4 EEL = 24362.7977 VDWAALS = 29300.8827 EELEC = -311173.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 182439.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195614.8513 EKtot = 50027.5060 EPtot = -245642.3573 BOND = 1344.3685 ANGLE = 3650.6548 DIHED = 5363.8164 1-4 NB = 1789.3754 1-4 EEL = 24331.4733 VDWAALS = 29912.9047 EELEC = -312034.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 182440.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195614.6968 EKtot = 49827.3246 EPtot = -245442.0214 BOND = 1357.8813 ANGLE = 3704.4914 DIHED = 5396.6167 1-4 NB = 1775.3435 1-4 EEL = 24354.0040 VDWAALS = 29514.6433 EELEC = -311545.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 182441.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195614.5538 EKtot = 49935.4514 EPtot = -245550.0052 BOND = 1410.6697 ANGLE = 3620.3848 DIHED = 5363.4208 1-4 NB = 1766.9190 1-4 EEL = 24294.9096 VDWAALS = 29635.6543 EELEC = -311641.9635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 182442.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195613.3535 EKtot = 49783.7673 EPtot = -245397.1208 BOND = 1405.8708 ANGLE = 3698.5184 DIHED = 5385.9732 1-4 NB = 1789.1282 1-4 EEL = 24388.4542 VDWAALS = 29668.0704 EELEC = -311733.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 182443.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195615.7362 EKtot = 49904.7215 EPtot = -245520.4577 BOND = 1401.2284 ANGLE = 3675.8661 DIHED = 5400.3355 1-4 NB = 1769.8311 1-4 EEL = 24373.4487 VDWAALS = 29912.8184 EELEC = -312053.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 182444.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195615.3860 EKtot = 49659.3205 EPtot = -245274.7065 BOND = 1354.3365 ANGLE = 3663.0964 DIHED = 5385.8408 1-4 NB = 1772.2882 1-4 EEL = 24295.6331 VDWAALS = 29812.3118 EELEC = -311558.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 182445.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195615.5731 EKtot = 49739.3069 EPtot = -245354.8800 BOND = 1377.6577 ANGLE = 3628.4601 DIHED = 5410.4726 1-4 NB = 1802.1273 1-4 EEL = 24356.0436 VDWAALS = 29494.7091 EELEC = -311424.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 182446.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195613.9155 EKtot = 49877.8251 EPtot = -245491.7406 BOND = 1390.1038 ANGLE = 3616.3606 DIHED = 5387.9247 1-4 NB = 1785.7624 1-4 EEL = 24369.2683 VDWAALS = 29902.6716 EELEC = -311943.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 182447.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195614.7388 EKtot = 50104.0015 EPtot = -245718.7403 BOND = 1370.2300 ANGLE = 3701.0790 DIHED = 5365.2726 1-4 NB = 1788.7467 1-4 EEL = 24401.4056 VDWAALS = 29891.3789 EELEC = -312236.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 182448.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195614.7134 EKtot = 50010.4091 EPtot = -245625.1225 BOND = 1384.3721 ANGLE = 3669.9894 DIHED = 5359.3797 1-4 NB = 1789.1692 1-4 EEL = 24363.9250 VDWAALS = 29901.2907 EELEC = -312093.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 182449.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195615.9648 EKtot = 50094.8036 EPtot = -245710.7684 BOND = 1398.2790 ANGLE = 3658.8073 DIHED = 5376.6508 1-4 NB = 1763.4819 1-4 EEL = 24373.4384 VDWAALS = 29694.4037 EELEC = -311975.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 182450.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195614.3634 EKtot = 49714.8948 EPtot = -245329.2582 BOND = 1386.4647 ANGLE = 3647.3884 DIHED = 5338.9892 1-4 NB = 1790.7581 1-4 EEL = 24374.0364 VDWAALS = 30278.7747 EELEC = -312145.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 182451.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195613.1684 EKtot = 49967.3618 EPtot = -245580.5302 BOND = 1441.3666 ANGLE = 3700.6425 DIHED = 5422.0156 1-4 NB = 1783.5575 1-4 EEL = 24306.7142 VDWAALS = 29951.1995 EELEC = -312186.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 182452.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195615.8114 EKtot = 50115.3460 EPtot = -245731.1574 BOND = 1405.2507 ANGLE = 3755.8276 DIHED = 5370.7733 1-4 NB = 1773.4240 1-4 EEL = 24364.0596 VDWAALS = 29884.5612 EELEC = -312285.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 182453.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195615.3658 EKtot = 49785.9807 EPtot = -245401.3465 BOND = 1411.3682 ANGLE = 3760.4710 DIHED = 5432.2937 1-4 NB = 1770.7491 1-4 EEL = 24274.7606 VDWAALS = 29787.1324 EELEC = -311838.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 182454.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195613.4047 EKtot = 49896.9904 EPtot = -245510.3951 BOND = 1402.8295 ANGLE = 3761.6259 DIHED = 5406.5818 1-4 NB = 1772.5306 1-4 EEL = 24376.6976 VDWAALS = 30051.7467 EELEC = -312282.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 182455.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195613.5551 EKtot = 49796.2331 EPtot = -245409.7882 BOND = 1415.2308 ANGLE = 3773.9925 DIHED = 5428.9450 1-4 NB = 1773.8852 1-4 EEL = 24301.0357 VDWAALS = 30155.0356 EELEC = -312257.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 182456.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195616.2286 EKtot = 50006.7715 EPtot = -245623.0002 BOND = 1418.7890 ANGLE = 3683.6169 DIHED = 5438.3689 1-4 NB = 1757.8802 1-4 EEL = 24343.5020 VDWAALS = 29973.5724 EELEC = -312238.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 182457.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195614.9241 EKtot = 49996.6063 EPtot = -245611.5304 BOND = 1352.9840 ANGLE = 3716.3470 DIHED = 5390.3301 1-4 NB = 1796.6835 1-4 EEL = 24367.2804 VDWAALS = 29937.6159 EELEC = -312172.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 182458.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195613.8594 EKtot = 50029.3938 EPtot = -245643.2533 BOND = 1364.8544 ANGLE = 3695.1333 DIHED = 5390.1490 1-4 NB = 1763.5987 1-4 EEL = 24380.5670 VDWAALS = 29490.7805 EELEC = -311728.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 182459.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195614.3492 EKtot = 49784.0815 EPtot = -245398.4307 BOND = 1373.2009 ANGLE = 3682.0653 DIHED = 5385.5355 1-4 NB = 1805.3995 1-4 EEL = 24388.3840 VDWAALS = 30306.3779 EELEC = -312339.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 182460.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195614.9712 EKtot = 49830.8881 EPtot = -245445.8594 BOND = 1348.4287 ANGLE = 3732.4400 DIHED = 5375.6910 1-4 NB = 1765.5570 1-4 EEL = 24336.2317 VDWAALS = 30060.0946 EELEC = -312064.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 182461.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195614.0940 EKtot = 49754.1104 EPtot = -245368.2044 BOND = 1450.0328 ANGLE = 3700.3960 DIHED = 5390.8518 1-4 NB = 1780.8307 1-4 EEL = 24353.2005 VDWAALS = 29369.2777 EELEC = -311412.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 182462.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195614.4490 EKtot = 49824.1710 EPtot = -245438.6199 BOND = 1362.3810 ANGLE = 3769.0651 DIHED = 5393.7501 1-4 NB = 1761.6759 1-4 EEL = 24329.0899 VDWAALS = 30258.3230 EELEC = -312312.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 182463.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195614.2911 EKtot = 49801.1121 EPtot = -245415.4031 BOND = 1418.2279 ANGLE = 3642.6901 DIHED = 5360.4295 1-4 NB = 1774.3062 1-4 EEL = 24359.3003 VDWAALS = 29876.5729 EELEC = -311846.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 182464.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195615.3743 EKtot = 50084.6142 EPtot = -245699.9885 BOND = 1392.8253 ANGLE = 3606.8461 DIHED = 5343.4115 1-4 NB = 1794.9674 1-4 EEL = 24379.6636 VDWAALS = 30025.9499 EELEC = -312243.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 182465.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195613.4804 EKtot = 49900.5479 EPtot = -245514.0283 BOND = 1395.1221 ANGLE = 3698.4609 DIHED = 5389.5100 1-4 NB = 1786.1397 1-4 EEL = 24375.0239 VDWAALS = 30251.3421 EELEC = -312409.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 182466.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195614.6205 EKtot = 49903.9608 EPtot = -245518.5813 BOND = 1377.6632 ANGLE = 3672.4900 DIHED = 5405.0678 1-4 NB = 1797.1102 1-4 EEL = 24357.9962 VDWAALS = 30139.1402 EELEC = -312268.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 182467.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195614.0524 EKtot = 49951.4760 EPtot = -245565.5284 BOND = 1390.3002 ANGLE = 3693.3668 DIHED = 5389.9750 1-4 NB = 1783.9970 1-4 EEL = 24370.9893 VDWAALS = 29815.5018 EELEC = -312009.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 182468.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195613.0333 EKtot = 50008.8806 EPtot = -245621.9139 BOND = 1350.9834 ANGLE = 3719.3785 DIHED = 5350.2123 1-4 NB = 1808.0510 1-4 EEL = 24410.3717 VDWAALS = 29882.7727 EELEC = -312143.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 182469.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195613.9170 EKtot = 49590.1602 EPtot = -245204.0772 BOND = 1378.5352 ANGLE = 3633.0637 DIHED = 5406.7831 1-4 NB = 1796.9558 1-4 EEL = 24369.5629 VDWAALS = 29814.7404 EELEC = -311603.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 182470.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195614.5247 EKtot = 50073.6294 EPtot = -245688.1541 BOND = 1378.2874 ANGLE = 3654.3162 DIHED = 5395.3195 1-4 NB = 1787.4549 1-4 EEL = 24389.0667 VDWAALS = 29949.2943 EELEC = -312241.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 182471.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195613.6225 EKtot = 49972.6593 EPtot = -245586.2819 BOND = 1429.8077 ANGLE = 3675.7934 DIHED = 5376.9244 1-4 NB = 1783.2987 1-4 EEL = 24384.5283 VDWAALS = 29976.4783 EELEC = -312213.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 182472.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195614.1813 EKtot = 49764.7458 EPtot = -245378.9271 BOND = 1372.3357 ANGLE = 3752.9665 DIHED = 5431.6434 1-4 NB = 1802.7419 1-4 EEL = 24381.0147 VDWAALS = 29828.8196 EELEC = -311948.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 182473.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195613.9591 EKtot = 49815.7589 EPtot = -245429.7180 BOND = 1386.9106 ANGLE = 3704.6511 DIHED = 5411.5117 1-4 NB = 1796.7480 1-4 EEL = 24360.3853 VDWAALS = 29677.5796 EELEC = -311767.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 182474.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195616.4121 EKtot = 49937.2869 EPtot = -245553.6990 BOND = 1391.5392 ANGLE = 3753.4985 DIHED = 5351.7657 1-4 NB = 1764.7546 1-4 EEL = 24316.7293 VDWAALS = 29534.3849 EELEC = -311666.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 182475.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195614.6528 EKtot = 49779.3118 EPtot = -245393.9647 BOND = 1365.4766 ANGLE = 3691.6257 DIHED = 5424.9374 1-4 NB = 1800.5970 1-4 EEL = 24452.8580 VDWAALS = 29536.7616 EELEC = -311666.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 182476.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195615.0538 EKtot = 49945.7021 EPtot = -245560.7559 BOND = 1380.4418 ANGLE = 3602.6102 DIHED = 5392.7856 1-4 NB = 1815.0961 1-4 EEL = 24374.5307 VDWAALS = 29838.7834 EELEC = -311965.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 182477.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195614.0330 EKtot = 49774.6127 EPtot = -245388.6457 BOND = 1340.7883 ANGLE = 3735.2658 DIHED = 5401.0000 1-4 NB = 1768.8521 1-4 EEL = 24313.0071 VDWAALS = 29700.5885 EELEC = -311648.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 182478.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195613.6884 EKtot = 49954.2875 EPtot = -245567.9759 BOND = 1408.7353 ANGLE = 3693.7660 DIHED = 5372.1820 1-4 NB = 1786.9615 1-4 EEL = 24269.8280 VDWAALS = 29891.3895 EELEC = -311990.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 182479.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195614.6580 EKtot = 49874.0647 EPtot = -245488.7227 BOND = 1398.0811 ANGLE = 3696.7934 DIHED = 5430.1170 1-4 NB = 1768.3605 1-4 EEL = 24281.4695 VDWAALS = 29710.8945 EELEC = -311774.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 182480.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195615.0722 EKtot = 49848.5981 EPtot = -245463.6702 BOND = 1387.1943 ANGLE = 3720.5183 DIHED = 5369.5871 1-4 NB = 1786.3318 1-4 EEL = 24336.9687 VDWAALS = 30004.3174 EELEC = -312068.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 182481.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195614.5412 EKtot = 49988.4566 EPtot = -245602.9978 BOND = 1340.2128 ANGLE = 3685.6059 DIHED = 5404.0015 1-4 NB = 1794.0637 1-4 EEL = 24330.7184 VDWAALS = 29426.3475 EELEC = -311583.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 182482.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195612.8356 EKtot = 49961.3440 EPtot = -245574.1796 BOND = 1391.2166 ANGLE = 3656.4948 DIHED = 5377.8570 1-4 NB = 1760.6772 1-4 EEL = 24347.9987 VDWAALS = 29423.9376 EELEC = -311532.3616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 182483.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195614.3534 EKtot = 49956.8312 EPtot = -245571.1846 BOND = 1371.2005 ANGLE = 3712.6329 DIHED = 5368.7153 1-4 NB = 1804.7085 1-4 EEL = 24364.2668 VDWAALS = 29558.1087 EELEC = -311750.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 182484.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195615.4141 EKtot = 49891.0595 EPtot = -245506.4736 BOND = 1417.8909 ANGLE = 3653.6160 DIHED = 5355.3213 1-4 NB = 1776.7945 1-4 EEL = 24358.8370 VDWAALS = 29511.8475 EELEC = -311580.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 182485.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195615.1546 EKtot = 49819.8807 EPtot = -245435.0353 BOND = 1404.6438 ANGLE = 3735.7994 DIHED = 5393.1328 1-4 NB = 1795.9549 1-4 EEL = 24368.3627 VDWAALS = 29899.2798 EELEC = -312032.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 182486.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195614.2333 EKtot = 49868.5966 EPtot = -245482.8298 BOND = 1365.5944 ANGLE = 3768.3036 DIHED = 5352.5861 1-4 NB = 1812.1003 1-4 EEL = 24349.2621 VDWAALS = 29881.0801 EELEC = -312011.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 182487.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195614.0461 EKtot = 49927.9773 EPtot = -245542.0234 BOND = 1396.9543 ANGLE = 3656.6416 DIHED = 5381.3066 1-4 NB = 1841.4992 1-4 EEL = 24435.7789 VDWAALS = 30144.2066 EELEC = -312398.4105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 182488.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195615.5107 EKtot = 49754.5987 EPtot = -245370.1094 BOND = 1374.4022 ANGLE = 3845.0963 DIHED = 5413.7264 1-4 NB = 1799.9535 1-4 EEL = 24343.9719 VDWAALS = 29895.2059 EELEC = -312042.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 182489.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195613.9185 EKtot = 49741.8760 EPtot = -245355.7946 BOND = 1338.6525 ANGLE = 3775.7978 DIHED = 5402.3405 1-4 NB = 1808.7298 1-4 EEL = 24415.6521 VDWAALS = 29785.1207 EELEC = -311882.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 182490.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195612.9277 EKtot = 49907.3978 EPtot = -245520.3256 BOND = 1417.9962 ANGLE = 3751.1947 DIHED = 5401.1325 1-4 NB = 1772.4943 1-4 EEL = 24349.2634 VDWAALS = 29300.2382 EELEC = -311512.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 182491.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195613.4708 EKtot = 50087.7632 EPtot = -245701.2340 BOND = 1424.6724 ANGLE = 3730.3650 DIHED = 5450.8190 1-4 NB = 1782.6954 1-4 EEL = 24369.7960 VDWAALS = 30005.7385 EELEC = -312465.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 182492.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195615.3334 EKtot = 50077.5442 EPtot = -245692.8776 BOND = 1395.0289 ANGLE = 3678.9638 DIHED = 5378.7248 1-4 NB = 1804.3113 1-4 EEL = 24374.1728 VDWAALS = 29998.6386 EELEC = -312322.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 182493.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195614.6980 EKtot = 49826.1766 EPtot = -245440.8746 BOND = 1346.8785 ANGLE = 3703.8841 DIHED = 5381.7820 1-4 NB = 1815.9389 1-4 EEL = 24432.3851 VDWAALS = 29993.5324 EELEC = -312115.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 182494.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195615.2496 EKtot = 49796.8763 EPtot = -245412.1259 BOND = 1412.2551 ANGLE = 3618.8522 DIHED = 5442.3692 1-4 NB = 1806.3273 1-4 EEL = 24372.9992 VDWAALS = 29741.0427 EELEC = -311805.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 182495.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195613.6746 EKtot = 49782.4297 EPtot = -245396.1043 BOND = 1412.5564 ANGLE = 3681.0222 DIHED = 5351.1938 1-4 NB = 1794.6003 1-4 EEL = 24360.0299 VDWAALS = 29624.8247 EELEC = -311620.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 182496.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195613.9480 EKtot = 49929.0772 EPtot = -245543.0252 BOND = 1391.2663 ANGLE = 3765.0901 DIHED = 5380.0009 1-4 NB = 1778.8566 1-4 EEL = 24342.7316 VDWAALS = 30087.7321 EELEC = -312288.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 182497.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195612.7614 EKtot = 49931.0363 EPtot = -245543.7976 BOND = 1342.3619 ANGLE = 3793.7742 DIHED = 5370.1509 1-4 NB = 1804.0011 1-4 EEL = 24278.6567 VDWAALS = 29657.6419 EELEC = -311790.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 182498.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195615.6335 EKtot = 49942.0853 EPtot = -245557.7188 BOND = 1387.1744 ANGLE = 3733.5987 DIHED = 5417.7185 1-4 NB = 1806.0430 1-4 EEL = 24352.1195 VDWAALS = 29898.6357 EELEC = -312153.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 182499.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -195613.8284 EKtot = 49596.3663 EPtot = -245210.1946 BOND = 1427.2106 ANGLE = 3733.8302 DIHED = 5372.8515 1-4 NB = 1783.0745 1-4 EEL = 24265.4884 VDWAALS = 30062.0629 EELEC = -311854.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 182500.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195612.7799 EKtot = 49894.7625 EPtot = -245507.5424 BOND = 1470.6174 ANGLE = 3685.5857 DIHED = 5366.5688 1-4 NB = 1826.9512 1-4 EEL = 24355.4263 VDWAALS = 29965.5579 EELEC = -312178.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 182501.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195612.9827 EKtot = 49938.8356 EPtot = -245551.8183 BOND = 1414.3902 ANGLE = 3743.8157 DIHED = 5415.0460 1-4 NB = 1766.7140 1-4 EEL = 24333.1692 VDWAALS = 30058.6635 EELEC = -312283.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 182502.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195614.9374 EKtot = 50059.8366 EPtot = -245674.7740 BOND = 1410.6637 ANGLE = 3733.2043 DIHED = 5383.1774 1-4 NB = 1808.5690 1-4 EEL = 24320.7413 VDWAALS = 29812.1762 EELEC = -312143.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 182503.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195614.3328 EKtot = 49939.1737 EPtot = -245553.5065 BOND = 1348.4409 ANGLE = 3747.4640 DIHED = 5381.8873 1-4 NB = 1790.4245 1-4 EEL = 24311.0645 VDWAALS = 29932.2961 EELEC = -312065.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 182504.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195615.7425 EKtot = 49929.0934 EPtot = -245544.8359 BOND = 1425.7571 ANGLE = 3671.8231 DIHED = 5371.7194 1-4 NB = 1784.5684 1-4 EEL = 24314.1357 VDWAALS = 30253.0180 EELEC = -312365.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 182505.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195613.9452 EKtot = 49667.5468 EPtot = -245281.4921 BOND = 1388.8096 ANGLE = 3676.9039 DIHED = 5377.3588 1-4 NB = 1777.7741 1-4 EEL = 24256.5689 VDWAALS = 29685.3495 EELEC = -311444.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 182506.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195612.6046 EKtot = 49656.0300 EPtot = -245268.6346 BOND = 1435.3271 ANGLE = 3737.4478 DIHED = 5387.7287 1-4 NB = 1750.8785 1-4 EEL = 24333.5183 VDWAALS = 29861.1874 EELEC = -311774.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 182507.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195615.7386 EKtot = 49948.0832 EPtot = -245563.8217 BOND = 1391.5588 ANGLE = 3774.8582 DIHED = 5393.9708 1-4 NB = 1803.2892 1-4 EEL = 24341.2430 VDWAALS = 29904.0899 EELEC = -312172.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 182508.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195615.7501 EKtot = 49898.6088 EPtot = -245514.3589 BOND = 1463.8866 ANGLE = 3671.5832 DIHED = 5357.9889 1-4 NB = 1790.3612 1-4 EEL = 24263.4635 VDWAALS = 30045.0419 EELEC = -312106.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 182509.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195614.6726 EKtot = 49752.2340 EPtot = -245366.9066 BOND = 1441.6014 ANGLE = 3589.9269 DIHED = 5398.0703 1-4 NB = 1809.4775 1-4 EEL = 24340.4087 VDWAALS = 29819.5508 EELEC = -311765.9421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 182510.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195613.9048 EKtot = 49854.9421 EPtot = -245468.8469 BOND = 1390.0510 ANGLE = 3685.1658 DIHED = 5353.6379 1-4 NB = 1794.6382 1-4 EEL = 24380.9407 VDWAALS = 29779.0294 EELEC = -311852.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 182511.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195613.6315 EKtot = 49961.5632 EPtot = -245575.1947 BOND = 1399.6438 ANGLE = 3700.2508 DIHED = 5387.2737 1-4 NB = 1804.2158 1-4 EEL = 24333.8013 VDWAALS = 30237.6515 EELEC = -312438.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 182512.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195613.0892 EKtot = 49789.3652 EPtot = -245402.4543 BOND = 1417.7239 ANGLE = 3755.4914 DIHED = 5458.1521 1-4 NB = 1800.3494 1-4 EEL = 24306.7817 VDWAALS = 30287.1296 EELEC = -312428.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 182513.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195614.4038 EKtot = 49903.9253 EPtot = -245518.3291 BOND = 1409.5411 ANGLE = 3609.9006 DIHED = 5361.3922 1-4 NB = 1837.9782 1-4 EEL = 24442.2399 VDWAALS = 29946.0813 EELEC = -312125.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 182514.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195614.7041 EKtot = 49817.8241 EPtot = -245432.5282 BOND = 1391.3590 ANGLE = 3683.0801 DIHED = 5367.3661 1-4 NB = 1773.8334 1-4 EEL = 24397.7943 VDWAALS = 30049.9078 EELEC = -312095.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 182515.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195613.5447 EKtot = 49672.3514 EPtot = -245285.8961 BOND = 1370.7400 ANGLE = 3701.7090 DIHED = 5391.4699 1-4 NB = 1834.9531 1-4 EEL = 24348.9989 VDWAALS = 29501.7168 EELEC = -311435.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 182516.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195614.1822 EKtot = 49797.7018 EPtot = -245411.8840 BOND = 1387.8380 ANGLE = 3674.2152 DIHED = 5436.7396 1-4 NB = 1801.9867 1-4 EEL = 24407.1523 VDWAALS = 30060.5576 EELEC = -312180.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 182517.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195616.4066 EKtot = 50120.6059 EPtot = -245737.0125 BOND = 1360.5392 ANGLE = 3629.0277 DIHED = 5428.0066 1-4 NB = 1769.7925 1-4 EEL = 24362.5381 VDWAALS = 29966.4224 EELEC = -312253.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 182518.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195615.1752 EKtot = 50102.8110 EPtot = -245717.9862 BOND = 1359.3053 ANGLE = 3691.1090 DIHED = 5366.8411 1-4 NB = 1804.9561 1-4 EEL = 24407.4686 VDWAALS = 29934.6304 EELEC = -312282.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 182519.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195614.7679 EKtot = 49909.7810 EPtot = -245524.5489 BOND = 1395.4907 ANGLE = 3665.0438 DIHED = 5424.8290 1-4 NB = 1790.6957 1-4 EEL = 24332.0425 VDWAALS = 29980.2895 EELEC = -312112.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 182520.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195614.3192 EKtot = 49843.3027 EPtot = -245457.6219 BOND = 1400.8191 ANGLE = 3615.4659 DIHED = 5382.6474 1-4 NB = 1798.1433 1-4 EEL = 24426.9340 VDWAALS = 29731.2750 EELEC = -311812.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 182521.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195616.5734 EKtot = 49932.9270 EPtot = -245549.5005 BOND = 1324.1709 ANGLE = 3665.6486 DIHED = 5415.6072 1-4 NB = 1789.9395 1-4 EEL = 24432.2021 VDWAALS = 29819.1536 EELEC = -311996.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 182522.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195615.3663 EKtot = 49862.8904 EPtot = -245478.2567 BOND = 1382.8230 ANGLE = 3642.6085 DIHED = 5400.4023 1-4 NB = 1794.9483 1-4 EEL = 24315.9761 VDWAALS = 30216.6452 EELEC = -312231.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 182523.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195615.0828 EKtot = 50033.0350 EPtot = -245648.1178 BOND = 1415.4412 ANGLE = 3670.8542 DIHED = 5400.3757 1-4 NB = 1798.2726 1-4 EEL = 24370.3579 VDWAALS = 29044.8152 EELEC = -311348.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 182524.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195613.5546 EKtot = 49924.0763 EPtot = -245537.6309 BOND = 1473.1695 ANGLE = 3686.5477 DIHED = 5348.8084 1-4 NB = 1752.9125 1-4 EEL = 24298.5930 VDWAALS = 29545.6474 EELEC = -311643.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 182525.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195615.4015 EKtot = 49867.6501 EPtot = -245483.0516 BOND = 1386.6227 ANGLE = 3651.8399 DIHED = 5405.4487 1-4 NB = 1802.5176 1-4 EEL = 24349.6747 VDWAALS = 29504.2228 EELEC = -311583.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 182526.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195616.5940 EKtot = 50134.6180 EPtot = -245751.2120 BOND = 1366.7120 ANGLE = 3695.5962 DIHED = 5408.1303 1-4 NB = 1768.7242 1-4 EEL = 24343.4972 VDWAALS = 29837.0957 EELEC = -312170.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 182527.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195614.6308 EKtot = 49824.7787 EPtot = -245439.4095 BOND = 1449.8028 ANGLE = 3682.8430 DIHED = 5424.4989 1-4 NB = 1769.0204 1-4 EEL = 24353.7444 VDWAALS = 29832.9273 EELEC = -311952.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 182528.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195615.5989 EKtot = 49946.8167 EPtot = -245562.4157 BOND = 1336.6789 ANGLE = 3707.3956 DIHED = 5377.6311 1-4 NB = 1842.9430 1-4 EEL = 24410.9630 VDWAALS = 30367.4062 EELEC = -312605.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 182529.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195615.8089 EKtot = 50026.6898 EPtot = -245642.4987 BOND = 1350.4897 ANGLE = 3743.7028 DIHED = 5426.8317 1-4 NB = 1755.4280 1-4 EEL = 24343.6396 VDWAALS = 30021.9230 EELEC = -312284.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 182530.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195614.7635 EKtot = 49884.3229 EPtot = -245499.0864 BOND = 1405.9723 ANGLE = 3670.8145 DIHED = 5384.5332 1-4 NB = 1801.1041 1-4 EEL = 24323.7955 VDWAALS = 30098.6055 EELEC = -312183.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 182531.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195614.1590 EKtot = 49827.7429 EPtot = -245441.9019 BOND = 1375.5616 ANGLE = 3665.1923 DIHED = 5386.6151 1-4 NB = 1793.7456 1-4 EEL = 24346.4454 VDWAALS = 30233.0490 EELEC = -312242.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 182532.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195614.2656 EKtot = 49831.0442 EPtot = -245445.3098 BOND = 1361.7866 ANGLE = 3773.9186 DIHED = 5379.3662 1-4 NB = 1804.4891 1-4 EEL = 24439.9031 VDWAALS = 29719.5874 EELEC = -311924.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 182533.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195615.6344 EKtot = 49957.2784 EPtot = -245572.9128 BOND = 1330.5659 ANGLE = 3724.7078 DIHED = 5340.9400 1-4 NB = 1766.7948 1-4 EEL = 24343.5267 VDWAALS = 29953.9092 EELEC = -312033.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 182534.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195614.7262 EKtot = 49924.5877 EPtot = -245539.3139 BOND = 1370.0410 ANGLE = 3793.7757 DIHED = 5394.7979 1-4 NB = 1769.9243 1-4 EEL = 24310.7475 VDWAALS = 29855.5459 EELEC = -312034.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 182535.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195614.8184 EKtot = 50035.2866 EPtot = -245650.1050 BOND = 1330.2540 ANGLE = 3737.5397 DIHED = 5387.7977 1-4 NB = 1798.1890 1-4 EEL = 24383.6697 VDWAALS = 30217.1876 EELEC = -312504.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 182536.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195614.4821 EKtot = 49948.7657 EPtot = -245563.2477 BOND = 1401.9242 ANGLE = 3689.3432 DIHED = 5346.1273 1-4 NB = 1785.6365 1-4 EEL = 24335.2948 VDWAALS = 30152.1183 EELEC = -312273.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 182537.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195614.6010 EKtot = 50056.4436 EPtot = -245671.0446 BOND = 1355.9095 ANGLE = 3742.3399 DIHED = 5397.2491 1-4 NB = 1786.5891 1-4 EEL = 24308.8473 VDWAALS = 29873.9429 EELEC = -312135.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 182538.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195614.8919 EKtot = 50179.9874 EPtot = -245794.8793 BOND = 1403.7843 ANGLE = 3647.2702 DIHED = 5395.1229 1-4 NB = 1794.0312 1-4 EEL = 24369.6334 VDWAALS = 30022.0983 EELEC = -312426.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 182539.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195613.2483 EKtot = 49803.6791 EPtot = -245416.9273 BOND = 1380.1691 ANGLE = 3732.6537 DIHED = 5372.8798 1-4 NB = 1812.1456 1-4 EEL = 24423.5505 VDWAALS = 29738.9213 EELEC = -311877.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 182540.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195615.4975 EKtot = 50138.5302 EPtot = -245754.0277 BOND = 1436.0577 ANGLE = 3603.5551 DIHED = 5349.3272 1-4 NB = 1797.2437 1-4 EEL = 24314.0833 VDWAALS = 30000.5017 EELEC = -312254.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 182541.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195614.5804 EKtot = 49988.2093 EPtot = -245602.7896 BOND = 1374.9576 ANGLE = 3711.5303 DIHED = 5376.5857 1-4 NB = 1781.7252 1-4 EEL = 24394.4982 VDWAALS = 30207.4902 EELEC = -312449.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 182542.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195615.4334 EKtot = 49707.0806 EPtot = -245322.5140 BOND = 1401.3688 ANGLE = 3671.1477 DIHED = 5367.0434 1-4 NB = 1756.8610 1-4 EEL = 24296.5315 VDWAALS = 29669.4572 EELEC = -311484.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 182543.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195616.5780 EKtot = 49832.1782 EPtot = -245448.7561 BOND = 1358.9107 ANGLE = 3684.0752 DIHED = 5361.9710 1-4 NB = 1801.8188 1-4 EEL = 24369.3260 VDWAALS = 30055.5785 EELEC = -312080.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 182544.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195615.6465 EKtot = 49763.2578 EPtot = -245378.9043 BOND = 1368.9138 ANGLE = 3628.0168 DIHED = 5377.4255 1-4 NB = 1787.4894 1-4 EEL = 24413.5445 VDWAALS = 29753.1271 EELEC = -311707.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 182545.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -195612.8750 EKtot = 49604.1412 EPtot = -245217.0162 BOND = 1378.7517 ANGLE = 3740.2883 DIHED = 5376.9207 1-4 NB = 1749.0989 1-4 EEL = 24283.7111 VDWAALS = 30017.5228 EELEC = -311763.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 182546.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195613.9668 EKtot = 49829.0219 EPtot = -245442.9887 BOND = 1400.7215 ANGLE = 3628.6040 DIHED = 5417.1771 1-4 NB = 1785.1692 1-4 EEL = 24390.2315 VDWAALS = 29883.3180 EELEC = -311948.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 182547.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195613.5413 EKtot = 49887.7525 EPtot = -245501.2937 BOND = 1327.1339 ANGLE = 3740.0169 DIHED = 5405.7943 1-4 NB = 1789.9027 1-4 EEL = 24422.8493 VDWAALS = 30205.8371 EELEC = -312392.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 182548.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195614.6661 EKtot = 49860.1864 EPtot = -245474.8526 BOND = 1390.0253 ANGLE = 3741.1406 DIHED = 5379.8645 1-4 NB = 1790.7668 1-4 EEL = 24375.7792 VDWAALS = 29642.8962 EELEC = -311795.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 182549.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195613.1337 EKtot = 49756.5838 EPtot = -245369.7176 BOND = 1383.4957 ANGLE = 3661.5793 DIHED = 5386.2515 1-4 NB = 1815.5753 1-4 EEL = 24403.5227 VDWAALS = 29766.3646 EELEC = -311786.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 182550.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195614.0420 EKtot = 49789.6140 EPtot = -245403.6560 BOND = 1362.1476 ANGLE = 3694.2257 DIHED = 5409.0943 1-4 NB = 1778.4751 1-4 EEL = 24365.4633 VDWAALS = 29758.5305 EELEC = -311771.5926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 182551.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195614.8601 EKtot = 50116.8795 EPtot = -245731.7396 BOND = 1353.9497 ANGLE = 3699.8910 DIHED = 5390.2587 1-4 NB = 1768.3513 1-4 EEL = 24411.5344 VDWAALS = 30111.9862 EELEC = -312467.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 182552.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195614.4425 EKtot = 49680.4227 EPtot = -245294.8652 BOND = 1357.8994 ANGLE = 3803.7114 DIHED = 5351.6105 1-4 NB = 1799.7508 1-4 EEL = 24371.0364 VDWAALS = 29553.9842 EELEC = -311532.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 182553.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195614.4062 EKtot = 49979.7881 EPtot = -245594.1944 BOND = 1372.8879 ANGLE = 3718.7553 DIHED = 5361.1631 1-4 NB = 1797.0148 1-4 EEL = 24342.5597 VDWAALS = 29675.6263 EELEC = -311862.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 182554.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195614.6235 EKtot = 49942.5142 EPtot = -245557.1377 BOND = 1373.9597 ANGLE = 3677.4019 DIHED = 5403.9248 1-4 NB = 1807.9087 1-4 EEL = 24385.3185 VDWAALS = 29818.0003 EELEC = -312023.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 182555.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -195613.8757 EKtot = 49498.2300 EPtot = -245112.1057 BOND = 1389.8697 ANGLE = 3787.8825 DIHED = 5370.9695 1-4 NB = 1796.2272 1-4 EEL = 24411.5257 VDWAALS = 29530.7655 EELEC = -311399.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 182556.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195615.1188 EKtot = 50046.8107 EPtot = -245661.9295 BOND = 1337.5548 ANGLE = 3677.7466 DIHED = 5328.1739 1-4 NB = 1804.3520 1-4 EEL = 24400.4324 VDWAALS = 30067.3934 EELEC = -312277.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 182557.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195615.0175 EKtot = 49801.0919 EPtot = -245416.1094 BOND = 1385.4315 ANGLE = 3718.3186 DIHED = 5410.0646 1-4 NB = 1781.3198 1-4 EEL = 24330.7665 VDWAALS = 30055.1617 EELEC = -312097.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 182558.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195614.0489 EKtot = 49808.1875 EPtot = -245422.2365 BOND = 1389.4717 ANGLE = 3801.3266 DIHED = 5431.2392 1-4 NB = 1790.1207 1-4 EEL = 24335.7706 VDWAALS = 29738.3402 EELEC = -311908.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 182559.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195613.8576 EKtot = 49912.6902 EPtot = -245526.5478 BOND = 1391.0711 ANGLE = 3701.1911 DIHED = 5385.5146 1-4 NB = 1790.2186 1-4 EEL = 24377.7126 VDWAALS = 29616.8132 EELEC = -311789.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 182560.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195615.2939 EKtot = 49836.0754 EPtot = -245451.3693 BOND = 1342.0653 ANGLE = 3737.2360 DIHED = 5344.4734 1-4 NB = 1779.6318 1-4 EEL = 24380.1170 VDWAALS = 29834.3126 EELEC = -311869.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 182561.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195614.3159 EKtot = 49901.2911 EPtot = -245515.6070 BOND = 1362.8313 ANGLE = 3731.4609 DIHED = 5327.5122 1-4 NB = 1792.8663 1-4 EEL = 24370.3563 VDWAALS = 29722.1421 EELEC = -311822.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 182562.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195614.2890 EKtot = 49852.4969 EPtot = -245466.7859 BOND = 1416.5259 ANGLE = 3714.9346 DIHED = 5379.2484 1-4 NB = 1770.9567 1-4 EEL = 24338.5090 VDWAALS = 30031.7108 EELEC = -312118.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 182563.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195613.3075 EKtot = 50041.9130 EPtot = -245655.2205 BOND = 1445.1733 ANGLE = 3701.8898 DIHED = 5360.3971 1-4 NB = 1792.8343 1-4 EEL = 24413.5542 VDWAALS = 30351.2379 EELEC = -312720.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 182564.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195613.1072 EKtot = 49921.9422 EPtot = -245535.0495 BOND = 1450.1238 ANGLE = 3832.9830 DIHED = 5407.4052 1-4 NB = 1783.1623 1-4 EEL = 24399.8519 VDWAALS = 29798.1939 EELEC = -312206.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 182565.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195615.4328 EKtot = 50056.9710 EPtot = -245672.4038 BOND = 1425.8774 ANGLE = 3780.4980 DIHED = 5373.7160 1-4 NB = 1780.9027 1-4 EEL = 24323.1176 VDWAALS = 29904.2925 EELEC = -312260.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 182566.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195613.8221 EKtot = 50044.1632 EPtot = -245657.9853 BOND = 1374.0234 ANGLE = 3759.6335 DIHED = 5347.8382 1-4 NB = 1784.0523 1-4 EEL = 24432.1714 VDWAALS = 29974.5954 EELEC = -312330.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 182567.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195613.7015 EKtot = 49932.6706 EPtot = -245546.3720 BOND = 1367.2553 ANGLE = 3733.1661 DIHED = 5399.6494 1-4 NB = 1796.4745 1-4 EEL = 24377.7754 VDWAALS = 29558.4817 EELEC = -311779.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 182568.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195613.2837 EKtot = 49977.0651 EPtot = -245590.3488 BOND = 1419.0597 ANGLE = 3649.7617 DIHED = 5347.9838 1-4 NB = 1804.7669 1-4 EEL = 24322.9680 VDWAALS = 30231.6331 EELEC = -312366.5218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 182569.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195616.0252 EKtot = 49919.0347 EPtot = -245535.0599 BOND = 1413.3052 ANGLE = 3631.2199 DIHED = 5406.4170 1-4 NB = 1798.7224 1-4 EEL = 24349.0311 VDWAALS = 29812.1682 EELEC = -311945.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 182570.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -195613.4852 EKtot = 49551.9010 EPtot = -245165.3862 BOND = 1399.9248 ANGLE = 3704.4380 DIHED = 5348.5327 1-4 NB = 1828.4947 1-4 EEL = 24429.3147 VDWAALS = 29908.5148 EELEC = -311784.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 182571.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195615.2888 EKtot = 49794.0887 EPtot = -245409.3775 BOND = 1372.0665 ANGLE = 3654.2326 DIHED = 5391.7381 1-4 NB = 1808.8623 1-4 EEL = 24275.6648 VDWAALS = 29586.4012 EELEC = -311498.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 182572.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195613.9665 EKtot = 50055.0673 EPtot = -245669.0338 BOND = 1399.2723 ANGLE = 3646.9931 DIHED = 5438.9861 1-4 NB = 1768.4060 1-4 EEL = 24383.9390 VDWAALS = 29884.6080 EELEC = -312191.2383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 182573.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195614.4599 EKtot = 50013.9632 EPtot = -245628.4232 BOND = 1357.7889 ANGLE = 3675.3463 DIHED = 5373.5561 1-4 NB = 1796.6812 1-4 EEL = 24392.1536 VDWAALS = 30362.8476 EELEC = -312586.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 182574.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195614.5966 EKtot = 50043.9484 EPtot = -245658.5450 BOND = 1357.3559 ANGLE = 3643.4154 DIHED = 5341.6716 1-4 NB = 1815.2080 1-4 EEL = 24422.0511 VDWAALS = 30319.4192 EELEC = -312557.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 182575.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195615.4468 EKtot = 49909.9584 EPtot = -245525.4053 BOND = 1399.1789 ANGLE = 3712.1281 DIHED = 5391.8869 1-4 NB = 1783.4922 1-4 EEL = 24329.3349 VDWAALS = 29869.9425 EELEC = -312011.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 182576.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195613.2847 EKtot = 49842.6815 EPtot = -245455.9662 BOND = 1453.1089 ANGLE = 3694.7921 DIHED = 5369.3171 1-4 NB = 1791.0305 1-4 EEL = 24373.7927 VDWAALS = 29743.3632 EELEC = -311881.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 182577.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195615.2095 EKtot = 49867.9365 EPtot = -245483.1460 BOND = 1367.7817 ANGLE = 3618.8592 DIHED = 5415.9914 1-4 NB = 1792.8242 1-4 EEL = 24442.3834 VDWAALS = 29482.0463 EELEC = -311603.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 182578.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195613.7556 EKtot = 49879.1904 EPtot = -245492.9461 BOND = 1397.7155 ANGLE = 3681.5688 DIHED = 5372.8723 1-4 NB = 1772.2159 1-4 EEL = 24399.3332 VDWAALS = 29658.4918 EELEC = -311775.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 182579.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195614.4447 EKtot = 50046.1277 EPtot = -245660.5724 BOND = 1395.7074 ANGLE = 3700.9083 DIHED = 5390.4457 1-4 NB = 1790.5005 1-4 EEL = 24397.2803 VDWAALS = 30134.0039 EELEC = -312469.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 182580.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195614.5895 EKtot = 49925.6211 EPtot = -245540.2106 BOND = 1345.6767 ANGLE = 3640.2174 DIHED = 5420.1743 1-4 NB = 1775.4731 1-4 EEL = 24389.9108 VDWAALS = 29705.1379 EELEC = -311816.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 182581.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195614.2801 EKtot = 50065.7192 EPtot = -245679.9992 BOND = 1413.6093 ANGLE = 3703.3136 DIHED = 5392.5108 1-4 NB = 1786.7978 1-4 EEL = 24426.0312 VDWAALS = 29620.7395 EELEC = -312023.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 182582.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195614.2314 EKtot = 49863.9352 EPtot = -245478.1666 BOND = 1385.2735 ANGLE = 3720.8260 DIHED = 5414.1884 1-4 NB = 1792.5290 1-4 EEL = 24389.7234 VDWAALS = 29717.5759 EELEC = -311898.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 182583.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195614.9185 EKtot = 49903.4846 EPtot = -245518.4032 BOND = 1372.8703 ANGLE = 3706.2364 DIHED = 5386.2885 1-4 NB = 1792.1281 1-4 EEL = 24393.8954 VDWAALS = 30220.0467 EELEC = -312389.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 182584.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195615.4790 EKtot = 50080.1856 EPtot = -245695.6646 BOND = 1369.5369 ANGLE = 3651.9525 DIHED = 5389.9933 1-4 NB = 1803.8769 1-4 EEL = 24418.2752 VDWAALS = 29611.0239 EELEC = -311940.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 182585.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195614.6469 EKtot = 49949.2636 EPtot = -245563.9105 BOND = 1394.1669 ANGLE = 3695.0399 DIHED = 5393.9180 1-4 NB = 1804.3538 1-4 EEL = 24307.5674 VDWAALS = 29602.9366 EELEC = -311761.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 182586.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195614.9610 EKtot = 49731.6527 EPtot = -245346.6137 BOND = 1426.7092 ANGLE = 3693.1455 DIHED = 5432.2814 1-4 NB = 1774.1427 1-4 EEL = 24376.5563 VDWAALS = 29824.5211 EELEC = -311873.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 182587.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195617.2520 EKtot = 50044.6727 EPtot = -245661.9247 BOND = 1311.7956 ANGLE = 3645.0767 DIHED = 5404.9626 1-4 NB = 1804.0661 1-4 EEL = 24420.1735 VDWAALS = 30047.4605 EELEC = -312295.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 182588.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195615.2821 EKtot = 49877.5938 EPtot = -245492.8759 BOND = 1382.6102 ANGLE = 3733.0252 DIHED = 5418.9030 1-4 NB = 1786.6534 1-4 EEL = 24362.4341 VDWAALS = 29939.8586 EELEC = -312116.3604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 182589.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195613.8436 EKtot = 49882.8549 EPtot = -245496.6984 BOND = 1410.5768 ANGLE = 3758.7411 DIHED = 5390.5751 1-4 NB = 1794.4728 1-4 EEL = 24366.7505 VDWAALS = 30055.9478 EELEC = -312273.7626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 182590.000 TEMP(K) = 304.62 PRESS = 0.0 Etot = -195615.4300 EKtot = 50230.1406 EPtot = -245845.5706 BOND = 1371.8316 ANGLE = 3653.4899 DIHED = 5406.1827 1-4 NB = 1782.9270 1-4 EEL = 24354.5024 VDWAALS = 29878.9599 EELEC = -312293.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 182591.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195613.9549 EKtot = 49590.3782 EPtot = -245204.3331 BOND = 1443.2121 ANGLE = 3717.0898 DIHED = 5377.8455 1-4 NB = 1784.3611 1-4 EEL = 24362.1865 VDWAALS = 29915.3978 EELEC = -311804.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 182592.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195614.2356 EKtot = 49985.8004 EPtot = -245600.0359 BOND = 1390.5906 ANGLE = 3739.5859 DIHED = 5391.6107 1-4 NB = 1764.8137 1-4 EEL = 24394.5857 VDWAALS = 29832.9008 EELEC = -312114.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 182593.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195613.9256 EKtot = 49896.1358 EPtot = -245510.0614 BOND = 1434.4457 ANGLE = 3686.0559 DIHED = 5429.9752 1-4 NB = 1774.8513 1-4 EEL = 24302.7783 VDWAALS = 29713.4124 EELEC = -311851.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 182594.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195614.2451 EKtot = 49980.0669 EPtot = -245594.3119 BOND = 1412.6035 ANGLE = 3683.6559 DIHED = 5399.0839 1-4 NB = 1789.0542 1-4 EEL = 24388.8262 VDWAALS = 30228.4788 EELEC = -312496.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 182595.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195615.7862 EKtot = 49837.8544 EPtot = -245453.6405 BOND = 1348.1776 ANGLE = 3732.9608 DIHED = 5453.9765 1-4 NB = 1791.2061 1-4 EEL = 24312.2844 VDWAALS = 29979.6844 EELEC = -312071.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 182596.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195613.8142 EKtot = 49826.8476 EPtot = -245440.6618 BOND = 1360.9930 ANGLE = 3683.7249 DIHED = 5398.1385 1-4 NB = 1782.9899 1-4 EEL = 24425.0794 VDWAALS = 30353.6244 EELEC = -312445.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 182597.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195613.3447 EKtot = 49880.1202 EPtot = -245493.4649 BOND = 1329.1418 ANGLE = 3687.1528 DIHED = 5395.0529 1-4 NB = 1839.0572 1-4 EEL = 24401.3340 VDWAALS = 29886.3438 EELEC = -312031.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 182598.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195615.5175 EKtot = 49808.1923 EPtot = -245423.7098 BOND = 1388.8238 ANGLE = 3697.6032 DIHED = 5382.9777 1-4 NB = 1806.7457 1-4 EEL = 24401.0305 VDWAALS = 29337.0895 EELEC = -311437.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 182599.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195615.1349 EKtot = 49979.7734 EPtot = -245594.9083 BOND = 1382.3359 ANGLE = 3641.4295 DIHED = 5362.8916 1-4 NB = 1799.3124 1-4 EEL = 24417.2391 VDWAALS = 29929.4528 EELEC = -312127.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 182600.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195614.9384 EKtot = 49696.6486 EPtot = -245311.5870 BOND = 1403.3735 ANGLE = 3659.1569 DIHED = 5372.1338 1-4 NB = 1783.4584 1-4 EEL = 24368.9869 VDWAALS = 29565.2392 EELEC = -311463.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 182601.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195615.0970 EKtot = 49727.5915 EPtot = -245342.6885 BOND = 1337.0419 ANGLE = 3688.7249 DIHED = 5427.7175 1-4 NB = 1795.1562 1-4 EEL = 24396.8788 VDWAALS = 30244.2563 EELEC = -312232.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 182602.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195613.6593 EKtot = 49731.8614 EPtot = -245345.5207 BOND = 1354.0101 ANGLE = 3729.1370 DIHED = 5417.7598 1-4 NB = 1808.9942 1-4 EEL = 24388.8576 VDWAALS = 29683.6291 EELEC = -311727.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 182603.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195615.6231 EKtot = 49802.4740 EPtot = -245418.0971 BOND = 1300.2594 ANGLE = 3704.2399 DIHED = 5365.1483 1-4 NB = 1796.8974 1-4 EEL = 24377.9209 VDWAALS = 29550.3317 EELEC = -311512.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 182604.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195614.4994 EKtot = 49669.7258 EPtot = -245284.2252 BOND = 1357.4427 ANGLE = 3689.9283 DIHED = 5402.4615 1-4 NB = 1788.5850 1-4 EEL = 24335.4379 VDWAALS = 29620.1683 EELEC = -311478.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 182605.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195615.3001 EKtot = 50064.5915 EPtot = -245679.8916 BOND = 1337.1141 ANGLE = 3688.2640 DIHED = 5386.8104 1-4 NB = 1807.5080 1-4 EEL = 24386.5628 VDWAALS = 29811.3541 EELEC = -312097.5051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 182606.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -195615.0480 EKtot = 50233.9988 EPtot = -245849.0469 BOND = 1423.2134 ANGLE = 3745.5477 DIHED = 5373.3261 1-4 NB = 1760.0028 1-4 EEL = 24405.4036 VDWAALS = 30279.3367 EELEC = -312835.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 182607.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -195614.7001 EKtot = 49658.7478 EPtot = -245273.4479 BOND = 1374.4148 ANGLE = 3705.7584 DIHED = 5394.6376 1-4 NB = 1811.2627 1-4 EEL = 24409.0280 VDWAALS = 30004.8461 EELEC = -311973.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 182608.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195614.2915 EKtot = 49776.4822 EPtot = -245390.7737 BOND = 1390.7332 ANGLE = 3692.7241 DIHED = 5384.0747 1-4 NB = 1779.7757 1-4 EEL = 24389.7978 VDWAALS = 29927.8817 EELEC = -311955.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 182609.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195614.9130 EKtot = 49661.4494 EPtot = -245276.3624 BOND = 1379.8452 ANGLE = 3701.9847 DIHED = 5404.5826 1-4 NB = 1783.7249 1-4 EEL = 24425.7583 VDWAALS = 29939.6579 EELEC = -311911.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 182610.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195614.9622 EKtot = 49901.0974 EPtot = -245516.0595 BOND = 1454.6632 ANGLE = 3587.9944 DIHED = 5346.3819 1-4 NB = 1794.9104 1-4 EEL = 24384.9475 VDWAALS = 29646.0218 EELEC = -311730.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 182611.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195615.9403 EKtot = 49864.4459 EPtot = -245480.3862 BOND = 1382.4039 ANGLE = 3709.8165 DIHED = 5398.3823 1-4 NB = 1800.6832 1-4 EEL = 24368.3792 VDWAALS = 29801.0444 EELEC = -311941.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 182612.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195614.9780 EKtot = 50033.0347 EPtot = -245648.0127 BOND = 1375.5258 ANGLE = 3766.8808 DIHED = 5387.9899 1-4 NB = 1806.3648 1-4 EEL = 24396.4371 VDWAALS = 29742.1076 EELEC = -312123.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 182613.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195613.3401 EKtot = 49756.7265 EPtot = -245370.0666 BOND = 1389.2953 ANGLE = 3652.9940 DIHED = 5387.8901 1-4 NB = 1777.9555 1-4 EEL = 24312.8072 VDWAALS = 29738.2453 EELEC = -311629.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 182614.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195614.1913 EKtot = 49670.9313 EPtot = -245285.1226 BOND = 1393.5729 ANGLE = 3700.3974 DIHED = 5433.1698 1-4 NB = 1804.7224 1-4 EEL = 24426.7091 VDWAALS = 29744.2239 EELEC = -311787.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 182615.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195614.3321 EKtot = 49873.5934 EPtot = -245487.9255 BOND = 1359.0612 ANGLE = 3667.4919 DIHED = 5381.3900 1-4 NB = 1789.1936 1-4 EEL = 24433.4772 VDWAALS = 30204.6004 EELEC = -312323.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 182616.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195613.8985 EKtot = 49771.0295 EPtot = -245384.9279 BOND = 1395.3030 ANGLE = 3678.2928 DIHED = 5414.8881 1-4 NB = 1775.8188 1-4 EEL = 24383.3260 VDWAALS = 29873.2810 EELEC = -311905.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 182617.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195612.4021 EKtot = 49686.4837 EPtot = -245298.8858 BOND = 1434.8011 ANGLE = 3749.3893 DIHED = 5394.3019 1-4 NB = 1752.4286 1-4 EEL = 24313.3228 VDWAALS = 30056.9504 EELEC = -312000.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 182618.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195614.6123 EKtot = 49713.2791 EPtot = -245327.8913 BOND = 1404.4768 ANGLE = 3781.8595 DIHED = 5389.3076 1-4 NB = 1776.3833 1-4 EEL = 24286.9562 VDWAALS = 29582.9770 EELEC = -311549.8516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 182619.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195615.5527 EKtot = 49881.1093 EPtot = -245496.6620 BOND = 1416.3272 ANGLE = 3663.6363 DIHED = 5376.3872 1-4 NB = 1813.9797 1-4 EEL = 24438.3399 VDWAALS = 29963.0609 EELEC = -312168.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 182620.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195614.5366 EKtot = 50007.3179 EPtot = -245621.8546 BOND = 1373.9442 ANGLE = 3673.8391 DIHED = 5345.6651 1-4 NB = 1812.6467 1-4 EEL = 24457.6208 VDWAALS = 29906.6645 EELEC = -312192.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 182621.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195613.3041 EKtot = 49666.0152 EPtot = -245279.3193 BOND = 1409.0791 ANGLE = 3696.2102 DIHED = 5372.1896 1-4 NB = 1788.7449 1-4 EEL = 24361.9539 VDWAALS = 30043.1661 EELEC = -311950.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 182622.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195615.8330 EKtot = 49901.0920 EPtot = -245516.9250 BOND = 1368.9704 ANGLE = 3673.8639 DIHED = 5393.0579 1-4 NB = 1806.1350 1-4 EEL = 24361.7409 VDWAALS = 29928.0627 EELEC = -312048.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 182623.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195614.7155 EKtot = 49916.6622 EPtot = -245531.3776 BOND = 1379.4131 ANGLE = 3673.8500 DIHED = 5398.6192 1-4 NB = 1781.1691 1-4 EEL = 24338.4782 VDWAALS = 29967.4822 EELEC = -312070.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 182624.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195614.1562 EKtot = 50026.8498 EPtot = -245641.0060 BOND = 1455.6776 ANGLE = 3658.1002 DIHED = 5421.7606 1-4 NB = 1746.0791 1-4 EEL = 24344.8909 VDWAALS = 30008.0405 EELEC = -312275.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 182625.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195613.7249 EKtot = 49881.5908 EPtot = -245495.3157 BOND = 1399.3075 ANGLE = 3710.8955 DIHED = 5389.2654 1-4 NB = 1813.1706 1-4 EEL = 24439.9962 VDWAALS = 29831.2647 EELEC = -312079.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 182626.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195613.8562 EKtot = 49800.0732 EPtot = -245413.9294 BOND = 1383.9825 ANGLE = 3696.4307 DIHED = 5392.0847 1-4 NB = 1782.6343 1-4 EEL = 24330.5626 VDWAALS = 30235.8452 EELEC = -312235.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 182627.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195613.3991 EKtot = 50014.1147 EPtot = -245627.5138 BOND = 1405.2012 ANGLE = 3719.8556 DIHED = 5343.1751 1-4 NB = 1792.4677 1-4 EEL = 24315.8573 VDWAALS = 29920.8185 EELEC = -312124.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 182628.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195614.4674 EKtot = 49985.3389 EPtot = -245599.8063 BOND = 1490.0955 ANGLE = 3662.6069 DIHED = 5373.2799 1-4 NB = 1777.6543 1-4 EEL = 24301.6971 VDWAALS = 29700.2284 EELEC = -311905.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 182629.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195613.0016 EKtot = 50018.4602 EPtot = -245631.4618 BOND = 1372.2665 ANGLE = 3810.3721 DIHED = 5381.2150 1-4 NB = 1804.6709 1-4 EEL = 24357.8986 VDWAALS = 29859.2252 EELEC = -312217.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 182630.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -195613.0427 EKtot = 49521.4994 EPtot = -245134.5421 BOND = 1385.6950 ANGLE = 3756.0715 DIHED = 5417.9494 1-4 NB = 1809.4727 1-4 EEL = 24405.6039 VDWAALS = 29792.1427 EELEC = -311701.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 182631.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195613.1392 EKtot = 49710.7627 EPtot = -245323.9019 BOND = 1424.2075 ANGLE = 3718.4840 DIHED = 5426.1571 1-4 NB = 1765.9015 1-4 EEL = 24343.3504 VDWAALS = 29687.1240 EELEC = -311689.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 182632.000 TEMP(K) = 304.65 PRESS = 0.0 Etot = -195616.6024 EKtot = 50235.4064 EPtot = -245852.0087 BOND = 1382.5707 ANGLE = 3686.3604 DIHED = 5414.4855 1-4 NB = 1817.3612 1-4 EEL = 24357.7529 VDWAALS = 29983.6007 EELEC = -312494.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 182633.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195614.3799 EKtot = 49851.1074 EPtot = -245465.4873 BOND = 1380.2213 ANGLE = 3660.8674 DIHED = 5388.2843 1-4 NB = 1804.8559 1-4 EEL = 24398.2370 VDWAALS = 30009.6178 EELEC = -312107.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 182634.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195612.3127 EKtot = 49931.5629 EPtot = -245543.8756 BOND = 1362.9719 ANGLE = 3659.8296 DIHED = 5390.9513 1-4 NB = 1827.8285 1-4 EEL = 24415.1340 VDWAALS = 29779.3278 EELEC = -311979.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 182635.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195613.9364 EKtot = 49786.7135 EPtot = -245400.6499 BOND = 1301.1825 ANGLE = 3682.5001 DIHED = 5428.6560 1-4 NB = 1792.4317 1-4 EEL = 24421.3387 VDWAALS = 29772.9065 EELEC = -311799.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 182636.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195614.2806 EKtot = 49776.1182 EPtot = -245390.3988 BOND = 1414.8406 ANGLE = 3684.9117 DIHED = 5406.9332 1-4 NB = 1792.6068 1-4 EEL = 24370.2779 VDWAALS = 29997.1932 EELEC = -312057.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 182637.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195614.1401 EKtot = 49650.7776 EPtot = -245264.9177 BOND = 1393.3283 ANGLE = 3660.2145 DIHED = 5395.9399 1-4 NB = 1817.5357 1-4 EEL = 24391.2566 VDWAALS = 29962.0678 EELEC = -311885.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 182638.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195613.9391 EKtot = 49718.1235 EPtot = -245332.0625 BOND = 1404.9781 ANGLE = 3750.7583 DIHED = 5433.3730 1-4 NB = 1775.0974 1-4 EEL = 24284.9930 VDWAALS = 29747.9010 EELEC = -311729.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 182639.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195614.5519 EKtot = 49764.7749 EPtot = -245379.3268 BOND = 1437.3703 ANGLE = 3741.9950 DIHED = 5422.7967 1-4 NB = 1782.2180 1-4 EEL = 24404.9902 VDWAALS = 29742.2075 EELEC = -311910.9046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 182640.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195613.6420 EKtot = 49842.2258 EPtot = -245455.8678 BOND = 1409.1061 ANGLE = 3799.6857 DIHED = 5412.5550 1-4 NB = 1766.0511 1-4 EEL = 24407.8299 VDWAALS = 29714.2365 EELEC = -311965.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 182641.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195615.0913 EKtot = 50108.0989 EPtot = -245723.1901 BOND = 1414.7954 ANGLE = 3714.8478 DIHED = 5342.4856 1-4 NB = 1793.0267 1-4 EEL = 24366.8614 VDWAALS = 30210.3647 EELEC = -312565.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 182642.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -195614.5609 EKtot = 49576.7724 EPtot = -245191.3332 BOND = 1397.5250 ANGLE = 3730.8035 DIHED = 5463.2016 1-4 NB = 1771.6676 1-4 EEL = 24406.8813 VDWAALS = 29687.2089 EELEC = -311648.6211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 182643.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195612.8725 EKtot = 49750.2898 EPtot = -245363.1623 BOND = 1372.6985 ANGLE = 3797.9638 DIHED = 5400.1122 1-4 NB = 1803.4922 1-4 EEL = 24478.0800 VDWAALS = 29980.4156 EELEC = -312195.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 182644.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195613.8695 EKtot = 50052.5244 EPtot = -245666.3939 BOND = 1414.2687 ANGLE = 3732.9386 DIHED = 5406.8604 1-4 NB = 1787.0113 1-4 EEL = 24362.3789 VDWAALS = 30021.9510 EELEC = -312391.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 182645.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195614.2388 EKtot = 49770.8835 EPtot = -245385.1223 BOND = 1391.4602 ANGLE = 3774.4192 DIHED = 5428.7043 1-4 NB = 1790.2108 1-4 EEL = 24428.1242 VDWAALS = 29716.9662 EELEC = -311915.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 182646.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -195615.3032 EKtot = 49567.9495 EPtot = -245183.2528 BOND = 1363.1826 ANGLE = 3691.1880 DIHED = 5415.9237 1-4 NB = 1798.8981 1-4 EEL = 24467.0388 VDWAALS = 29650.6105 EELEC = -311570.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 182647.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195613.6801 EKtot = 49804.7055 EPtot = -245418.3856 BOND = 1451.6302 ANGLE = 3665.7920 DIHED = 5372.3502 1-4 NB = 1804.4777 1-4 EEL = 24433.3854 VDWAALS = 29968.1689 EELEC = -312114.1900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 182648.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195614.6513 EKtot = 49739.9597 EPtot = -245354.6109 BOND = 1408.1845 ANGLE = 3691.1753 DIHED = 5395.0088 1-4 NB = 1765.5766 1-4 EEL = 24379.9698 VDWAALS = 29567.8499 EELEC = -311562.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 182649.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195615.4016 EKtot = 50037.1576 EPtot = -245652.5592 BOND = 1398.0401 ANGLE = 3770.8013 DIHED = 5426.5469 1-4 NB = 1791.1670 1-4 EEL = 24364.1328 VDWAALS = 30079.5804 EELEC = -312482.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 182650.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195614.2997 EKtot = 49918.7099 EPtot = -245533.0096 BOND = 1418.7135 ANGLE = 3679.7192 DIHED = 5405.5071 1-4 NB = 1788.0705 1-4 EEL = 24380.7337 VDWAALS = 29816.3194 EELEC = -312022.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 182651.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195613.7277 EKtot = 49886.3472 EPtot = -245500.0749 BOND = 1450.9060 ANGLE = 3720.3742 DIHED = 5423.8288 1-4 NB = 1743.5627 1-4 EEL = 24299.1998 VDWAALS = 30174.5275 EELEC = -312312.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 182652.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195613.9675 EKtot = 49906.1358 EPtot = -245520.1033 BOND = 1379.1564 ANGLE = 3713.3314 DIHED = 5374.5692 1-4 NB = 1794.5460 1-4 EEL = 24407.6170 VDWAALS = 30134.0645 EELEC = -312323.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 182653.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195614.8241 EKtot = 49996.8967 EPtot = -245611.7208 BOND = 1372.6630 ANGLE = 3710.1674 DIHED = 5368.6487 1-4 NB = 1765.0680 1-4 EEL = 24394.2093 VDWAALS = 29508.1729 EELEC = -311730.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 182654.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195613.7053 EKtot = 49637.7171 EPtot = -245251.4224 BOND = 1399.7338 ANGLE = 3769.8249 DIHED = 5458.5318 1-4 NB = 1801.7646 1-4 EEL = 24397.2472 VDWAALS = 29453.8772 EELEC = -311532.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 182655.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195614.8640 EKtot = 49935.4208 EPtot = -245550.2849 BOND = 1411.4208 ANGLE = 3696.9132 DIHED = 5369.0218 1-4 NB = 1796.9642 1-4 EEL = 24382.6761 VDWAALS = 30246.4548 EELEC = -312453.7357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 182656.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195614.2602 EKtot = 49845.3649 EPtot = -245459.6251 BOND = 1379.1278 ANGLE = 3730.3783 DIHED = 5382.5781 1-4 NB = 1780.9692 1-4 EEL = 24382.4538 VDWAALS = 29919.2480 EELEC = -312034.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 182657.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195614.1175 EKtot = 49989.6629 EPtot = -245603.7805 BOND = 1458.7404 ANGLE = 3738.5314 DIHED = 5360.8081 1-4 NB = 1772.2972 1-4 EEL = 24369.6057 VDWAALS = 30036.7913 EELEC = -312340.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 182658.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -195612.2589 EKtot = 49534.8297 EPtot = -245147.0886 BOND = 1473.4706 ANGLE = 3778.3877 DIHED = 5383.4380 1-4 NB = 1793.4466 1-4 EEL = 24350.7602 VDWAALS = 29935.3822 EELEC = -311861.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 182659.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195616.9523 EKtot = 50169.4034 EPtot = -245786.3557 BOND = 1432.3543 ANGLE = 3730.7063 DIHED = 5336.1107 1-4 NB = 1778.5897 1-4 EEL = 24392.8786 VDWAALS = 30087.7746 EELEC = -312544.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 182660.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195613.6037 EKtot = 49949.6634 EPtot = -245563.2671 BOND = 1397.1444 ANGLE = 3762.2266 DIHED = 5358.4926 1-4 NB = 1752.9196 1-4 EEL = 24348.1059 VDWAALS = 29512.2975 EELEC = -311694.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 182661.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195614.6758 EKtot = 49574.7777 EPtot = -245189.4535 BOND = 1349.1179 ANGLE = 3720.0901 DIHED = 5355.1087 1-4 NB = 1781.2663 1-4 EEL = 24336.7974 VDWAALS = 29499.0142 EELEC = -311230.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 182662.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195615.2820 EKtot = 49979.2329 EPtot = -245594.5149 BOND = 1401.6185 ANGLE = 3774.6711 DIHED = 5396.0044 1-4 NB = 1778.3376 1-4 EEL = 24345.7868 VDWAALS = 29950.7802 EELEC = -312241.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 182663.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195614.0812 EKtot = 49801.8937 EPtot = -245415.9749 BOND = 1400.9552 ANGLE = 3751.6290 DIHED = 5410.9884 1-4 NB = 1795.9846 1-4 EEL = 24353.1921 VDWAALS = 30197.9139 EELEC = -312326.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 182664.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195614.8444 EKtot = 50080.2393 EPtot = -245695.0837 BOND = 1417.5800 ANGLE = 3732.5675 DIHED = 5381.9658 1-4 NB = 1774.7836 1-4 EEL = 24330.6086 VDWAALS = 30172.8282 EELEC = -312505.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 182665.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195614.6174 EKtot = 49895.7304 EPtot = -245510.3478 BOND = 1455.8540 ANGLE = 3669.7830 DIHED = 5369.2788 1-4 NB = 1775.8517 1-4 EEL = 24392.2655 VDWAALS = 29597.9621 EELEC = -311771.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 182666.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195616.3714 EKtot = 49760.6570 EPtot = -245377.0284 BOND = 1409.8526 ANGLE = 3731.4398 DIHED = 5397.9308 1-4 NB = 1782.4614 1-4 EEL = 24399.5170 VDWAALS = 29886.6730 EELEC = -311984.9030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 182667.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195613.6031 EKtot = 49908.7057 EPtot = -245522.3088 BOND = 1394.5908 ANGLE = 3728.1909 DIHED = 5367.1792 1-4 NB = 1776.4504 1-4 EEL = 24379.1566 VDWAALS = 29768.7466 EELEC = -311936.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 182668.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195614.2795 EKtot = 49900.8996 EPtot = -245515.1792 BOND = 1368.8533 ANGLE = 3683.7828 DIHED = 5383.5973 1-4 NB = 1798.9035 1-4 EEL = 24425.8302 VDWAALS = 30196.6656 EELEC = -312372.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 182669.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195615.4179 EKtot = 49840.5861 EPtot = -245456.0041 BOND = 1398.4221 ANGLE = 3735.0558 DIHED = 5392.8180 1-4 NB = 1763.0199 1-4 EEL = 24386.8314 VDWAALS = 30137.0963 EELEC = -312269.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 182670.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195615.3785 EKtot = 50027.7263 EPtot = -245643.1049 BOND = 1411.3260 ANGLE = 3628.0339 DIHED = 5367.3932 1-4 NB = 1750.7607 1-4 EEL = 24326.3284 VDWAALS = 29809.1201 EELEC = -311936.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 182671.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195613.6711 EKtot = 49631.2199 EPtot = -245244.8910 BOND = 1393.7431 ANGLE = 3710.9416 DIHED = 5379.7609 1-4 NB = 1785.8853 1-4 EEL = 24402.7455 VDWAALS = 29747.7034 EELEC = -311665.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 182672.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195614.3208 EKtot = 50054.2213 EPtot = -245668.5422 BOND = 1400.7973 ANGLE = 3698.5480 DIHED = 5356.9823 1-4 NB = 1796.7024 1-4 EEL = 24417.4100 VDWAALS = 30374.3451 EELEC = -312713.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 182673.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195614.2556 EKtot = 49883.4332 EPtot = -245497.6889 BOND = 1406.3769 ANGLE = 3681.0195 DIHED = 5341.7678 1-4 NB = 1787.6713 1-4 EEL = 24357.9538 VDWAALS = 29612.5220 EELEC = -311685.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 182674.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195615.0085 EKtot = 49968.3182 EPtot = -245583.3267 BOND = 1395.6213 ANGLE = 3682.5688 DIHED = 5418.9346 1-4 NB = 1799.5622 1-4 EEL = 24395.1911 VDWAALS = 30073.2105 EELEC = -312348.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 182675.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195614.7076 EKtot = 49820.5789 EPtot = -245435.2865 BOND = 1403.9619 ANGLE = 3725.5161 DIHED = 5410.3927 1-4 NB = 1789.6353 1-4 EEL = 24394.6677 VDWAALS = 30430.2244 EELEC = -312589.6846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 182676.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195615.2805 EKtot = 50156.4066 EPtot = -245771.6871 BOND = 1432.3491 ANGLE = 3732.1197 DIHED = 5377.3114 1-4 NB = 1777.2681 1-4 EEL = 24355.0544 VDWAALS = 29381.2200 EELEC = -311827.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 182677.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195613.6934 EKtot = 49804.9800 EPtot = -245418.6734 BOND = 1443.0914 ANGLE = 3737.3392 DIHED = 5388.4898 1-4 NB = 1761.4322 1-4 EEL = 24252.9367 VDWAALS = 29897.6542 EELEC = -311899.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 182678.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195614.2769 EKtot = 49927.6751 EPtot = -245541.9520 BOND = 1375.7050 ANGLE = 3684.0175 DIHED = 5422.9159 1-4 NB = 1775.9702 1-4 EEL = 24389.0094 VDWAALS = 29859.8094 EELEC = -312049.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 182679.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195616.5129 EKtot = 50002.8364 EPtot = -245619.3494 BOND = 1347.3253 ANGLE = 3591.0933 DIHED = 5420.5382 1-4 NB = 1808.6330 1-4 EEL = 24423.1710 VDWAALS = 29697.9139 EELEC = -311908.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 182680.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195614.5979 EKtot = 49943.7047 EPtot = -245558.3026 BOND = 1427.6046 ANGLE = 3689.5953 DIHED = 5383.8143 1-4 NB = 1799.4510 1-4 EEL = 24358.2282 VDWAALS = 29737.7636 EELEC = -311954.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 182681.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195612.7905 EKtot = 49724.9865 EPtot = -245337.7770 BOND = 1432.7886 ANGLE = 3707.5580 DIHED = 5372.2786 1-4 NB = 1807.2496 1-4 EEL = 24391.5916 VDWAALS = 29912.7765 EELEC = -311962.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 182682.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -195614.1735 EKtot = 49582.2999 EPtot = -245196.4734 BOND = 1378.1857 ANGLE = 3683.3146 DIHED = 5415.2521 1-4 NB = 1781.5222 1-4 EEL = 24350.8416 VDWAALS = 30176.4536 EELEC = -311982.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 182683.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195613.0087 EKtot = 49984.6606 EPtot = -245597.6693 BOND = 1345.0315 ANGLE = 3783.1825 DIHED = 5357.0721 1-4 NB = 1808.0783 1-4 EEL = 24385.6302 VDWAALS = 29801.7804 EELEC = -312078.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 182684.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195613.5842 EKtot = 49799.7236 EPtot = -245413.3079 BOND = 1451.6859 ANGLE = 3678.9392 DIHED = 5371.0103 1-4 NB = 1803.3701 1-4 EEL = 24386.8366 VDWAALS = 29606.5004 EELEC = -311711.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 182685.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195615.4670 EKtot = 49812.5453 EPtot = -245428.0124 BOND = 1381.4820 ANGLE = 3684.3323 DIHED = 5364.6250 1-4 NB = 1824.2346 1-4 EEL = 24391.5326 VDWAALS = 29861.9486 EELEC = -311936.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 182686.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195613.7573 EKtot = 49886.9163 EPtot = -245500.6736 BOND = 1329.2350 ANGLE = 3733.1771 DIHED = 5430.1471 1-4 NB = 1809.3825 1-4 EEL = 24358.2370 VDWAALS = 30085.3215 EELEC = -312246.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 182687.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195615.4799 EKtot = 50029.4999 EPtot = -245644.9797 BOND = 1398.3368 ANGLE = 3664.7189 DIHED = 5357.6121 1-4 NB = 1821.5266 1-4 EEL = 24361.2659 VDWAALS = 30053.9376 EELEC = -312302.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 182688.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195613.0776 EKtot = 49913.2626 EPtot = -245526.3402 BOND = 1376.6986 ANGLE = 3701.9928 DIHED = 5363.1970 1-4 NB = 1796.6537 1-4 EEL = 24399.6511 VDWAALS = 30062.3215 EELEC = -312226.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 182689.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195615.0933 EKtot = 49852.7507 EPtot = -245467.8441 BOND = 1353.3888 ANGLE = 3779.3351 DIHED = 5350.0031 1-4 NB = 1794.0224 1-4 EEL = 24383.4833 VDWAALS = 29728.8534 EELEC = -311856.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 182690.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195613.4982 EKtot = 49949.7386 EPtot = -245563.2369 BOND = 1420.2388 ANGLE = 3742.1149 DIHED = 5391.9478 1-4 NB = 1777.5148 1-4 EEL = 24359.2217 VDWAALS = 30294.6491 EELEC = -312548.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 182691.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195613.1073 EKtot = 49948.0299 EPtot = -245561.1373 BOND = 1462.4648 ANGLE = 3646.2616 DIHED = 5365.9294 1-4 NB = 1822.8547 1-4 EEL = 24367.4544 VDWAALS = 30208.2789 EELEC = -312434.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 182692.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195613.8912 EKtot = 49969.6784 EPtot = -245583.5696 BOND = 1406.1898 ANGLE = 3757.2567 DIHED = 5362.2665 1-4 NB = 1765.9910 1-4 EEL = 24362.2424 VDWAALS = 29760.1839 EELEC = -311997.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 182693.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195616.1964 EKtot = 50119.2814 EPtot = -245735.4778 BOND = 1330.2140 ANGLE = 3713.7547 DIHED = 5401.4476 1-4 NB = 1796.7177 1-4 EEL = 24299.7423 VDWAALS = 29866.3125 EELEC = -312143.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 182694.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195614.6900 EKtot = 49988.0262 EPtot = -245602.7162 BOND = 1421.7538 ANGLE = 3731.8081 DIHED = 5371.2369 1-4 NB = 1782.2812 1-4 EEL = 24334.1884 VDWAALS = 29789.3686 EELEC = -312033.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 182695.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195613.9075 EKtot = 49805.9390 EPtot = -245419.8464 BOND = 1379.0829 ANGLE = 3692.9421 DIHED = 5367.1274 1-4 NB = 1793.9643 1-4 EEL = 24433.9411 VDWAALS = 29881.9521 EELEC = -311968.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 182696.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195612.7781 EKtot = 49721.5097 EPtot = -245334.2878 BOND = 1357.8783 ANGLE = 3781.0015 DIHED = 5321.1249 1-4 NB = 1778.9789 1-4 EEL = 24335.9632 VDWAALS = 30224.1780 EELEC = -312133.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 182697.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195616.8384 EKtot = 50071.7307 EPtot = -245688.5691 BOND = 1387.6796 ANGLE = 3720.3566 DIHED = 5364.1421 1-4 NB = 1760.7293 1-4 EEL = 24351.6213 VDWAALS = 30021.2970 EELEC = -312294.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 182698.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195615.5874 EKtot = 49929.2688 EPtot = -245544.8562 BOND = 1348.7211 ANGLE = 3754.3018 DIHED = 5413.5056 1-4 NB = 1809.5815 1-4 EEL = 24327.8930 VDWAALS = 29764.7826 EELEC = -311963.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 182699.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195613.7132 EKtot = 49962.7259 EPtot = -245576.4392 BOND = 1457.5975 ANGLE = 3698.9487 DIHED = 5388.5183 1-4 NB = 1751.0940 1-4 EEL = 24365.6774 VDWAALS = 30159.9596 EELEC = -312398.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 182700.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195614.1508 EKtot = 49960.0854 EPtot = -245574.2362 BOND = 1481.2361 ANGLE = 3748.5433 DIHED = 5389.9030 1-4 NB = 1772.2864 1-4 EEL = 24263.0211 VDWAALS = 29882.5738 EELEC = -312111.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 182701.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195614.3457 EKtot = 50001.1683 EPtot = -245615.5141 BOND = 1413.8361 ANGLE = 3756.3170 DIHED = 5396.2644 1-4 NB = 1772.1573 1-4 EEL = 24370.0673 VDWAALS = 29963.6867 EELEC = -312287.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 182702.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195615.4297 EKtot = 49950.1149 EPtot = -245565.5446 BOND = 1395.8749 ANGLE = 3653.8415 DIHED = 5356.6863 1-4 NB = 1783.9284 1-4 EEL = 24393.2057 VDWAALS = 29659.1471 EELEC = -311808.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 182703.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195613.8897 EKtot = 49811.5303 EPtot = -245425.4200 BOND = 1418.5564 ANGLE = 3739.3508 DIHED = 5340.7921 1-4 NB = 1775.8686 1-4 EEL = 24331.2913 VDWAALS = 30266.5460 EELEC = -312297.8251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 182704.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195615.0025 EKtot = 50117.5039 EPtot = -245732.5064 BOND = 1372.9655 ANGLE = 3748.6222 DIHED = 5377.9203 1-4 NB = 1797.3551 1-4 EEL = 24372.5116 VDWAALS = 30286.6337 EELEC = -312688.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 182705.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195615.3717 EKtot = 50014.8804 EPtot = -245630.2521 BOND = 1406.0979 ANGLE = 3659.2926 DIHED = 5383.9721 1-4 NB = 1791.7956 1-4 EEL = 24290.0546 VDWAALS = 30180.2779 EELEC = -312341.7428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 182706.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195613.7775 EKtot = 49878.6456 EPtot = -245492.4232 BOND = 1396.7326 ANGLE = 3743.5108 DIHED = 5376.7016 1-4 NB = 1783.1523 1-4 EEL = 24260.5998 VDWAALS = 29628.0502 EELEC = -311681.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 182707.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195615.4394 EKtot = 50136.0056 EPtot = -245751.4450 BOND = 1394.6821 ANGLE = 3734.1289 DIHED = 5391.9857 1-4 NB = 1812.9527 1-4 EEL = 24330.0965 VDWAALS = 29488.4708 EELEC = -311903.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 182708.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195614.8685 EKtot = 49899.8478 EPtot = -245514.7163 BOND = 1409.8977 ANGLE = 3776.5179 DIHED = 5376.1527 1-4 NB = 1794.3426 1-4 EEL = 24289.9927 VDWAALS = 29983.8220 EELEC = -312145.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 182709.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195613.9445 EKtot = 49870.2501 EPtot = -245484.1945 BOND = 1391.4236 ANGLE = 3767.6524 DIHED = 5366.1458 1-4 NB = 1816.4498 1-4 EEL = 24386.7944 VDWAALS = 30139.1719 EELEC = -312351.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 182710.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195614.9504 EKtot = 49846.7347 EPtot = -245461.6851 BOND = 1424.6235 ANGLE = 3756.5901 DIHED = 5390.0195 1-4 NB = 1779.6474 1-4 EEL = 24278.3170 VDWAALS = 30256.8456 EELEC = -312347.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 182711.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195614.1598 EKtot = 49741.9346 EPtot = -245356.0944 BOND = 1386.9916 ANGLE = 3737.7642 DIHED = 5372.1751 1-4 NB = 1808.8151 1-4 EEL = 24320.2158 VDWAALS = 29634.8084 EELEC = -311616.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 182712.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195614.8954 EKtot = 49865.4111 EPtot = -245480.3066 BOND = 1409.5814 ANGLE = 3732.3958 DIHED = 5399.6885 1-4 NB = 1761.9839 1-4 EEL = 24232.1808 VDWAALS = 29864.2750 EELEC = -311880.4120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 182713.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195614.6087 EKtot = 49758.7835 EPtot = -245373.3923 BOND = 1426.1183 ANGLE = 3697.3518 DIHED = 5385.2427 1-4 NB = 1793.4637 1-4 EEL = 24356.9549 VDWAALS = 29779.0062 EELEC = -311811.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 182714.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195614.8026 EKtot = 49966.2978 EPtot = -245581.1004 BOND = 1384.9758 ANGLE = 3637.6797 DIHED = 5360.5416 1-4 NB = 1782.6498 1-4 EEL = 24321.3558 VDWAALS = 29825.7020 EELEC = -311894.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 182715.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195615.5356 EKtot = 50048.4708 EPtot = -245664.0064 BOND = 1394.8584 ANGLE = 3727.9936 DIHED = 5375.1916 1-4 NB = 1775.9038 1-4 EEL = 24354.0134 VDWAALS = 29826.1846 EELEC = -312118.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 182716.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195614.8157 EKtot = 50095.3146 EPtot = -245710.1303 BOND = 1430.0255 ANGLE = 3693.9365 DIHED = 5412.3739 1-4 NB = 1761.2271 1-4 EEL = 24309.6873 VDWAALS = 29649.3498 EELEC = -311966.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 182717.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195614.1230 EKtot = 49765.8730 EPtot = -245379.9960 BOND = 1389.7893 ANGLE = 3675.8158 DIHED = 5379.6678 1-4 NB = 1786.6840 1-4 EEL = 24353.9700 VDWAALS = 29926.8398 EELEC = -311892.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 182718.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195615.3476 EKtot = 49995.3564 EPtot = -245610.7040 BOND = 1372.9247 ANGLE = 3708.9012 DIHED = 5429.8259 1-4 NB = 1787.6590 1-4 EEL = 24391.5796 VDWAALS = 30047.8094 EELEC = -312349.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 182719.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195613.7139 EKtot = 50127.1598 EPtot = -245740.8737 BOND = 1397.9513 ANGLE = 3725.5634 DIHED = 5367.6330 1-4 NB = 1811.3622 1-4 EEL = 24360.9569 VDWAALS = 29978.4795 EELEC = -312382.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 182720.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195615.2925 EKtot = 49872.7193 EPtot = -245488.0118 BOND = 1399.4667 ANGLE = 3715.3332 DIHED = 5407.1475 1-4 NB = 1802.6750 1-4 EEL = 24334.6657 VDWAALS = 29562.9544 EELEC = -311710.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 182721.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195614.6729 EKtot = 49971.8428 EPtot = -245586.5158 BOND = 1356.3738 ANGLE = 3696.1261 DIHED = 5409.8253 1-4 NB = 1788.9385 1-4 EEL = 24349.9714 VDWAALS = 29763.4697 EELEC = -311951.2206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 182722.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195611.9809 EKtot = 49958.1538 EPtot = -245570.1347 BOND = 1477.3670 ANGLE = 3729.8718 DIHED = 5402.6409 1-4 NB = 1761.5620 1-4 EEL = 24254.3418 VDWAALS = 29772.2911 EELEC = -311968.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 182723.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195615.0476 EKtot = 49783.5989 EPtot = -245398.6466 BOND = 1442.3791 ANGLE = 3692.9739 DIHED = 5407.1914 1-4 NB = 1788.5139 1-4 EEL = 24338.0186 VDWAALS = 29840.3696 EELEC = -311908.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 182724.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195614.1621 EKtot = 49687.6704 EPtot = -245301.8325 BOND = 1396.3898 ANGLE = 3622.0406 DIHED = 5409.6011 1-4 NB = 1795.4197 1-4 EEL = 24338.3643 VDWAALS = 29609.4023 EELEC = -311473.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 182725.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195612.7459 EKtot = 49934.8816 EPtot = -245547.6275 BOND = 1388.1491 ANGLE = 3679.8544 DIHED = 5357.0451 1-4 NB = 1793.3347 1-4 EEL = 24327.6467 VDWAALS = 29820.9545 EELEC = -311914.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 182726.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195614.3333 EKtot = 49637.6435 EPtot = -245251.9768 BOND = 1390.9080 ANGLE = 3713.0777 DIHED = 5393.3535 1-4 NB = 1790.3525 1-4 EEL = 24333.3595 VDWAALS = 29645.7462 EELEC = -311518.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 182727.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195613.1603 EKtot = 49669.8011 EPtot = -245282.9614 BOND = 1405.9454 ANGLE = 3755.7739 DIHED = 5384.7997 1-4 NB = 1829.6202 1-4 EEL = 24348.4780 VDWAALS = 29644.9756 EELEC = -311652.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 182728.000 TEMP(K) = 304.61 PRESS = 0.0 Etot = -195615.2503 EKtot = 50229.6559 EPtot = -245844.9063 BOND = 1389.1359 ANGLE = 3689.9054 DIHED = 5417.9357 1-4 NB = 1780.0037 1-4 EEL = 24306.6839 VDWAALS = 30298.2743 EELEC = -312726.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 182729.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -195613.7484 EKtot = 49597.8497 EPtot = -245211.5980 BOND = 1418.9026 ANGLE = 3660.5959 DIHED = 5405.2378 1-4 NB = 1783.6641 1-4 EEL = 24334.8096 VDWAALS = 29665.0639 EELEC = -311479.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 182730.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195612.4805 EKtot = 49760.9824 EPtot = -245373.4629 BOND = 1386.3615 ANGLE = 3668.1327 DIHED = 5426.5337 1-4 NB = 1781.0981 1-4 EEL = 24251.5691 VDWAALS = 29606.9459 EELEC = -311494.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 182731.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195614.8207 EKtot = 50035.2602 EPtot = -245650.0809 BOND = 1362.3102 ANGLE = 3652.4952 DIHED = 5396.0074 1-4 NB = 1790.0797 1-4 EEL = 24393.2311 VDWAALS = 30002.3600 EELEC = -312246.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 182732.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195614.0901 EKtot = 49627.6843 EPtot = -245241.7744 BOND = 1384.7795 ANGLE = 3682.6698 DIHED = 5405.6329 1-4 NB = 1807.3020 1-4 EEL = 24438.8873 VDWAALS = 29313.5267 EELEC = -311274.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 182733.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195612.9137 EKtot = 49770.3301 EPtot = -245383.2438 BOND = 1415.4034 ANGLE = 3631.2750 DIHED = 5394.1895 1-4 NB = 1783.5224 1-4 EEL = 24307.9279 VDWAALS = 29454.2058 EELEC = -311369.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 182734.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195614.6625 EKtot = 49909.5979 EPtot = -245524.2604 BOND = 1438.9676 ANGLE = 3691.8374 DIHED = 5334.0552 1-4 NB = 1801.8986 1-4 EEL = 24375.4422 VDWAALS = 29973.5364 EELEC = -312139.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 182735.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195613.6733 EKtot = 49793.0225 EPtot = -245406.6958 BOND = 1418.9910 ANGLE = 3645.0995 DIHED = 5389.6977 1-4 NB = 1786.5243 1-4 EEL = 24347.9937 VDWAALS = 29968.7661 EELEC = -311963.7681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 182736.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195613.4855 EKtot = 49726.4122 EPtot = -245339.8977 BOND = 1460.8576 ANGLE = 3637.3969 DIHED = 5369.7565 1-4 NB = 1751.7441 1-4 EEL = 24268.4133 VDWAALS = 29722.1651 EELEC = -311550.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 182737.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195613.8342 EKtot = 49738.6234 EPtot = -245352.4576 BOND = 1450.1323 ANGLE = 3631.8949 DIHED = 5401.6555 1-4 NB = 1775.1245 1-4 EEL = 24331.5671 VDWAALS = 30040.5546 EELEC = -311983.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 182738.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195614.2060 EKtot = 49832.2817 EPtot = -245446.4877 BOND = 1389.4810 ANGLE = 3668.6269 DIHED = 5368.1700 1-4 NB = 1777.8034 1-4 EEL = 24320.7219 VDWAALS = 29880.7260 EELEC = -311852.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 182739.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195614.6111 EKtot = 49949.0078 EPtot = -245563.6188 BOND = 1380.6080 ANGLE = 3700.9449 DIHED = 5398.1460 1-4 NB = 1761.6617 1-4 EEL = 24364.7619 VDWAALS = 30309.5781 EELEC = -312479.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 182740.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195613.9378 EKtot = 50059.9289 EPtot = -245673.8668 BOND = 1376.9665 ANGLE = 3686.8769 DIHED = 5388.6277 1-4 NB = 1797.4414 1-4 EEL = 24333.9729 VDWAALS = 29623.8366 EELEC = -311881.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 182741.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195615.8018 EKtot = 49987.3024 EPtot = -245603.1042 BOND = 1362.5543 ANGLE = 3737.2240 DIHED = 5340.2328 1-4 NB = 1763.9963 1-4 EEL = 24363.8317 VDWAALS = 29657.2948 EELEC = -311828.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 182742.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195613.5744 EKtot = 49630.8858 EPtot = -245244.4602 BOND = 1394.1775 ANGLE = 3672.0497 DIHED = 5409.3362 1-4 NB = 1781.7245 1-4 EEL = 24303.3159 VDWAALS = 29339.5986 EELEC = -311144.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 182743.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195613.5728 EKtot = 50000.8085 EPtot = -245614.3812 BOND = 1410.6321 ANGLE = 3808.0883 DIHED = 5348.2125 1-4 NB = 1787.6819 1-4 EEL = 24323.4416 VDWAALS = 29729.9769 EELEC = -312022.4145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 182744.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195615.4342 EKtot = 49980.8401 EPtot = -245596.2743 BOND = 1366.9212 ANGLE = 3761.7381 DIHED = 5419.9365 1-4 NB = 1758.5971 1-4 EEL = 24336.2410 VDWAALS = 29852.2237 EELEC = -312091.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 182745.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195615.0441 EKtot = 49934.9066 EPtot = -245549.9507 BOND = 1420.8207 ANGLE = 3698.3646 DIHED = 5410.9902 1-4 NB = 1742.8629 1-4 EEL = 24315.6125 VDWAALS = 29974.2406 EELEC = -312112.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 182746.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195614.0906 EKtot = 49945.0346 EPtot = -245559.1251 BOND = 1434.1578 ANGLE = 3711.3485 DIHED = 5371.7765 1-4 NB = 1774.7062 1-4 EEL = 24249.6129 VDWAALS = 29774.5361 EELEC = -311875.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 182747.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195613.4773 EKtot = 49954.1036 EPtot = -245567.5809 BOND = 1434.7124 ANGLE = 3720.0574 DIHED = 5362.1975 1-4 NB = 1753.2368 1-4 EEL = 24354.3091 VDWAALS = 30030.7977 EELEC = -312222.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 182748.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195614.2024 EKtot = 49988.9978 EPtot = -245603.2002 BOND = 1435.6224 ANGLE = 3689.4698 DIHED = 5385.6888 1-4 NB = 1780.9569 1-4 EEL = 24333.2924 VDWAALS = 30402.0769 EELEC = -312630.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 182749.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195614.0992 EKtot = 49729.6491 EPtot = -245343.7482 BOND = 1388.3022 ANGLE = 3725.9824 DIHED = 5417.2817 1-4 NB = 1801.9102 1-4 EEL = 24346.3271 VDWAALS = 29985.2051 EELEC = -312008.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 182750.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195615.9450 EKtot = 49767.0648 EPtot = -245383.0098 BOND = 1398.8078 ANGLE = 3676.4386 DIHED = 5376.1765 1-4 NB = 1800.9592 1-4 EEL = 24288.5947 VDWAALS = 30093.7909 EELEC = -312017.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 182751.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195614.4085 EKtot = 49931.9152 EPtot = -245546.3237 BOND = 1399.4627 ANGLE = 3729.5937 DIHED = 5379.7283 1-4 NB = 1776.8866 1-4 EEL = 24351.3320 VDWAALS = 30052.7636 EELEC = -312236.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 182752.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195614.8760 EKtot = 49712.6602 EPtot = -245327.5362 BOND = 1448.4655 ANGLE = 3613.6911 DIHED = 5413.4035 1-4 NB = 1751.1285 1-4 EEL = 24330.8538 VDWAALS = 29816.0786 EELEC = -311701.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 182753.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195613.7201 EKtot = 49829.2610 EPtot = -245442.9811 BOND = 1389.1336 ANGLE = 3654.6296 DIHED = 5400.8095 1-4 NB = 1824.4199 1-4 EEL = 24368.7718 VDWAALS = 30211.8542 EELEC = -312292.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 182754.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195613.1750 EKtot = 49657.2913 EPtot = -245270.4663 BOND = 1374.7256 ANGLE = 3662.9438 DIHED = 5394.9844 1-4 NB = 1753.8944 1-4 EEL = 24338.7525 VDWAALS = 29759.6914 EELEC = -311555.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 182755.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195613.6706 EKtot = 49793.2205 EPtot = -245406.8911 BOND = 1393.0998 ANGLE = 3806.2947 DIHED = 5382.5620 1-4 NB = 1756.7733 1-4 EEL = 24263.5955 VDWAALS = 29702.1738 EELEC = -311711.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 182756.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195613.6189 EKtot = 49741.5403 EPtot = -245355.1592 BOND = 1413.4955 ANGLE = 3718.4607 DIHED = 5380.1620 1-4 NB = 1758.2000 1-4 EEL = 24253.0298 VDWAALS = 29981.2749 EELEC = -311859.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 182757.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195615.7802 EKtot = 49997.9327 EPtot = -245613.7129 BOND = 1373.4000 ANGLE = 3641.4905 DIHED = 5354.2688 1-4 NB = 1780.5257 1-4 EEL = 24397.7518 VDWAALS = 30621.0382 EELEC = -312782.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 182758.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195614.5786 EKtot = 49807.5995 EPtot = -245422.1781 BOND = 1367.9391 ANGLE = 3676.2440 DIHED = 5382.4437 1-4 NB = 1784.4938 1-4 EEL = 24360.6776 VDWAALS = 29854.5476 EELEC = -311848.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 182759.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195614.0520 EKtot = 49797.8648 EPtot = -245411.9168 BOND = 1382.1580 ANGLE = 3664.1551 DIHED = 5388.0529 1-4 NB = 1788.5762 1-4 EEL = 24354.0079 VDWAALS = 29909.2941 EELEC = -311898.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 182760.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195613.5729 EKtot = 49987.2856 EPtot = -245600.8585 BOND = 1382.0997 ANGLE = 3783.9052 DIHED = 5335.6584 1-4 NB = 1791.7639 1-4 EEL = 24363.3543 VDWAALS = 29623.2238 EELEC = -311880.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 182761.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195614.3312 EKtot = 49888.0758 EPtot = -245502.4070 BOND = 1350.4560 ANGLE = 3794.5901 DIHED = 5364.7384 1-4 NB = 1773.6390 1-4 EEL = 24299.3687 VDWAALS = 30288.0271 EELEC = -312373.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 182762.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195612.7270 EKtot = 49919.8641 EPtot = -245532.5911 BOND = 1438.4364 ANGLE = 3756.0293 DIHED = 5352.6560 1-4 NB = 1762.3653 1-4 EEL = 24325.9998 VDWAALS = 29979.1396 EELEC = -312147.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 182763.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195614.6593 EKtot = 49859.9895 EPtot = -245474.6489 BOND = 1353.8475 ANGLE = 3735.8703 DIHED = 5359.9512 1-4 NB = 1805.8288 1-4 EEL = 24351.5880 VDWAALS = 30180.6855 EELEC = -312262.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 182764.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195614.2443 EKtot = 50048.9952 EPtot = -245663.2395 BOND = 1381.2077 ANGLE = 3745.3363 DIHED = 5383.2930 1-4 NB = 1804.5228 1-4 EEL = 24345.2087 VDWAALS = 29973.0830 EELEC = -312295.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 182765.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195613.6405 EKtot = 49833.6630 EPtot = -245447.3035 BOND = 1434.0904 ANGLE = 3699.5895 DIHED = 5446.2624 1-4 NB = 1772.8342 1-4 EEL = 24309.1864 VDWAALS = 30155.9973 EELEC = -312265.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 182766.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195612.9989 EKtot = 49678.8396 EPtot = -245291.8385 BOND = 1386.5607 ANGLE = 3754.4551 DIHED = 5428.5258 1-4 NB = 1794.7807 1-4 EEL = 24351.0124 VDWAALS = 29903.9149 EELEC = -311911.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 182767.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195615.1242 EKtot = 49977.5040 EPtot = -245592.6282 BOND = 1432.5973 ANGLE = 3639.4266 DIHED = 5375.8607 1-4 NB = 1771.6818 1-4 EEL = 24340.3466 VDWAALS = 29943.4944 EELEC = -312096.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 182768.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195614.0723 EKtot = 49814.9843 EPtot = -245429.0566 BOND = 1437.3477 ANGLE = 3729.7055 DIHED = 5354.4062 1-4 NB = 1798.2998 1-4 EEL = 24336.3195 VDWAALS = 29937.2497 EELEC = -312022.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 182769.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195614.3696 EKtot = 49949.6582 EPtot = -245564.0278 BOND = 1356.0155 ANGLE = 3725.8265 DIHED = 5374.3305 1-4 NB = 1759.2375 1-4 EEL = 24233.5410 VDWAALS = 29995.2897 EELEC = -312008.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 182770.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -195613.3283 EKtot = 49500.4183 EPtot = -245113.7467 BOND = 1386.7876 ANGLE = 3708.7774 DIHED = 5397.6463 1-4 NB = 1798.5486 1-4 EEL = 24311.5234 VDWAALS = 29976.3951 EELEC = -311693.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 182771.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195613.6649 EKtot = 49837.7162 EPtot = -245451.3811 BOND = 1394.1306 ANGLE = 3768.6882 DIHED = 5397.8944 1-4 NB = 1763.2172 1-4 EEL = 24401.1195 VDWAALS = 30126.4761 EELEC = -312302.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 182772.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195614.9609 EKtot = 49866.3334 EPtot = -245481.2942 BOND = 1355.2513 ANGLE = 3766.2867 DIHED = 5427.3654 1-4 NB = 1805.4752 1-4 EEL = 24381.0802 VDWAALS = 30711.1604 EELEC = -312927.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 182773.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195613.0306 EKtot = 49897.6161 EPtot = -245510.6467 BOND = 1409.7095 ANGLE = 3687.1752 DIHED = 5405.1115 1-4 NB = 1803.2014 1-4 EEL = 24341.5783 VDWAALS = 29756.5855 EELEC = -311914.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 182774.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195612.7944 EKtot = 49661.3023 EPtot = -245274.0968 BOND = 1401.9819 ANGLE = 3715.3178 DIHED = 5404.3905 1-4 NB = 1800.8090 1-4 EEL = 24369.2723 VDWAALS = 29501.2813 EELEC = -311467.1495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 182775.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195613.6863 EKtot = 49835.6402 EPtot = -245449.3264 BOND = 1412.0653 ANGLE = 3837.4692 DIHED = 5385.4219 1-4 NB = 1771.3191 1-4 EEL = 24324.9843 VDWAALS = 29946.0401 EELEC = -312126.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 182776.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195613.9861 EKtot = 50093.4877 EPtot = -245707.4738 BOND = 1407.1309 ANGLE = 3743.7225 DIHED = 5391.7162 1-4 NB = 1787.4207 1-4 EEL = 24309.6056 VDWAALS = 30401.9969 EELEC = -312749.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 182777.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195613.7560 EKtot = 49869.6287 EPtot = -245483.3846 BOND = 1412.0092 ANGLE = 3724.4191 DIHED = 5363.6103 1-4 NB = 1768.5721 1-4 EEL = 24373.2901 VDWAALS = 29920.2311 EELEC = -312045.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 182778.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195612.8459 EKtot = 49861.9794 EPtot = -245474.8253 BOND = 1390.0144 ANGLE = 3735.4891 DIHED = 5409.7770 1-4 NB = 1777.9178 1-4 EEL = 24338.0680 VDWAALS = 30314.4067 EELEC = -312440.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 182779.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195614.7329 EKtot = 49947.9079 EPtot = -245562.6408 BOND = 1384.4486 ANGLE = 3693.9396 DIHED = 5401.9699 1-4 NB = 1789.1751 1-4 EEL = 24346.1668 VDWAALS = 29753.6115 EELEC = -311931.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 182780.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195613.7443 EKtot = 49832.6827 EPtot = -245446.4270 BOND = 1453.8975 ANGLE = 3727.7646 DIHED = 5404.0776 1-4 NB = 1795.5708 1-4 EEL = 24356.3260 VDWAALS = 29745.1465 EELEC = -311929.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 182781.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195614.3885 EKtot = 49757.5520 EPtot = -245371.9405 BOND = 1374.9144 ANGLE = 3760.1081 DIHED = 5407.5979 1-4 NB = 1811.9494 1-4 EEL = 24415.7547 VDWAALS = 29581.4557 EELEC = -311723.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 182782.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195613.1731 EKtot = 49806.4763 EPtot = -245419.6494 BOND = 1400.4775 ANGLE = 3721.7453 DIHED = 5415.3730 1-4 NB = 1796.0100 1-4 EEL = 24352.7437 VDWAALS = 29870.1417 EELEC = -311976.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 182783.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195614.0894 EKtot = 49931.6409 EPtot = -245545.7304 BOND = 1399.0636 ANGLE = 3683.9341 DIHED = 5383.5282 1-4 NB = 1776.1944 1-4 EEL = 24373.1786 VDWAALS = 29715.1823 EELEC = -311876.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 182784.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195613.9161 EKtot = 49849.1379 EPtot = -245463.0541 BOND = 1410.3026 ANGLE = 3607.9005 DIHED = 5394.9295 1-4 NB = 1786.6216 1-4 EEL = 24374.5528 VDWAALS = 30058.4334 EELEC = -312095.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 182785.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195613.4902 EKtot = 49776.2261 EPtot = -245389.7163 BOND = 1421.2574 ANGLE = 3793.7589 DIHED = 5374.7250 1-4 NB = 1780.3233 1-4 EEL = 24301.7055 VDWAALS = 30051.5960 EELEC = -312113.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 182786.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195614.0984 EKtot = 49905.3979 EPtot = -245519.4963 BOND = 1411.6532 ANGLE = 3708.9583 DIHED = 5406.3839 1-4 NB = 1777.9712 1-4 EEL = 24332.5493 VDWAALS = 29531.7318 EELEC = -311688.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 182787.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195615.2062 EKtot = 50008.3043 EPtot = -245623.5105 BOND = 1374.1162 ANGLE = 3702.3251 DIHED = 5364.7506 1-4 NB = 1785.7788 1-4 EEL = 24355.4134 VDWAALS = 30127.7220 EELEC = -312333.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 182788.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195613.5526 EKtot = 49845.5635 EPtot = -245459.1160 BOND = 1399.3196 ANGLE = 3769.0005 DIHED = 5396.3050 1-4 NB = 1785.5593 1-4 EEL = 24324.5804 VDWAALS = 29422.6812 EELEC = -311556.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 182789.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195614.6319 EKtot = 49983.7131 EPtot = -245598.3450 BOND = 1404.9367 ANGLE = 3677.0865 DIHED = 5407.6567 1-4 NB = 1780.8800 1-4 EEL = 24390.8695 VDWAALS = 30416.5350 EELEC = -312676.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 182790.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195614.0803 EKtot = 49858.3850 EPtot = -245472.4654 BOND = 1444.8944 ANGLE = 3705.3217 DIHED = 5381.2523 1-4 NB = 1833.1425 1-4 EEL = 24368.5325 VDWAALS = 30084.1461 EELEC = -312289.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 182791.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195614.5054 EKtot = 50062.0305 EPtot = -245676.5358 BOND = 1438.8295 ANGLE = 3766.7413 DIHED = 5371.8701 1-4 NB = 1815.1016 1-4 EEL = 24304.3166 VDWAALS = 30009.7395 EELEC = -312383.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 182792.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195614.0996 EKtot = 49797.1197 EPtot = -245411.2193 BOND = 1400.6781 ANGLE = 3712.6974 DIHED = 5392.3167 1-4 NB = 1818.8431 1-4 EEL = 24335.7589 VDWAALS = 29894.2693 EELEC = -311965.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 182793.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195614.9289 EKtot = 49903.2461 EPtot = -245518.1750 BOND = 1396.0468 ANGLE = 3729.0387 DIHED = 5384.5755 1-4 NB = 1783.2934 1-4 EEL = 24349.1580 VDWAALS = 29654.4524 EELEC = -311814.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 182794.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195614.0008 EKtot = 49851.8739 EPtot = -245465.8747 BOND = 1359.6820 ANGLE = 3754.4029 DIHED = 5389.3942 1-4 NB = 1812.4398 1-4 EEL = 24397.6911 VDWAALS = 29754.4186 EELEC = -311933.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 182795.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195614.9195 EKtot = 49954.2104 EPtot = -245569.1299 BOND = 1442.0426 ANGLE = 3707.0550 DIHED = 5394.7375 1-4 NB = 1801.2630 1-4 EEL = 24359.3843 VDWAALS = 29862.7579 EELEC = -312136.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 182796.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195614.9568 EKtot = 49649.4408 EPtot = -245264.3976 BOND = 1370.9851 ANGLE = 3732.8099 DIHED = 5403.7653 1-4 NB = 1808.1227 1-4 EEL = 24360.2714 VDWAALS = 29686.4487 EELEC = -311626.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 182797.000 TEMP(K) = 304.56 PRESS = 0.0 Etot = -195615.1869 EKtot = 50221.3488 EPtot = -245836.5356 BOND = 1405.5253 ANGLE = 3772.6197 DIHED = 5382.1884 1-4 NB = 1825.6130 1-4 EEL = 24354.9371 VDWAALS = 29862.1284 EELEC = -312439.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 182798.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195614.5917 EKtot = 49832.7821 EPtot = -245447.3737 BOND = 1390.2388 ANGLE = 3713.8529 DIHED = 5428.5206 1-4 NB = 1790.1090 1-4 EEL = 24334.9124 VDWAALS = 29862.3624 EELEC = -311967.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 182799.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195613.8694 EKtot = 49714.2460 EPtot = -245328.1154 BOND = 1402.5052 ANGLE = 3754.9519 DIHED = 5392.2732 1-4 NB = 1799.6210 1-4 EEL = 24292.0754 VDWAALS = 30144.8516 EELEC = -312114.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 182800.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195614.5434 EKtot = 49927.3687 EPtot = -245541.9120 BOND = 1362.4284 ANGLE = 3692.9878 DIHED = 5413.2212 1-4 NB = 1792.4802 1-4 EEL = 24386.8520 VDWAALS = 29487.9344 EELEC = -311677.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 182801.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -195614.8021 EKtot = 50312.2233 EPtot = -245927.0254 BOND = 1341.1459 ANGLE = 3687.8673 DIHED = 5408.6121 1-4 NB = 1773.1354 1-4 EEL = 24342.8068 VDWAALS = 30198.2623 EELEC = -312678.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 182802.000 TEMP(K) = 304.94 PRESS = 0.0 Etot = -195613.6118 EKtot = 50283.0063 EPtot = -245896.6181 BOND = 1379.2065 ANGLE = 3751.9775 DIHED = 5382.9678 1-4 NB = 1799.9803 1-4 EEL = 24302.7641 VDWAALS = 30289.0015 EELEC = -312802.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 182803.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195613.9536 EKtot = 49957.9566 EPtot = -245571.9103 BOND = 1396.7865 ANGLE = 3704.8596 DIHED = 5372.9597 1-4 NB = 1805.3220 1-4 EEL = 24336.4780 VDWAALS = 30249.7437 EELEC = -312438.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 182804.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195615.1482 EKtot = 49993.4532 EPtot = -245608.6014 BOND = 1394.3212 ANGLE = 3791.4589 DIHED = 5402.9350 1-4 NB = 1782.9209 1-4 EEL = 24220.0747 VDWAALS = 29917.5993 EELEC = -312117.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 182805.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195614.9853 EKtot = 49935.9402 EPtot = -245550.9256 BOND = 1428.5350 ANGLE = 3766.7328 DIHED = 5365.3781 1-4 NB = 1793.9733 1-4 EEL = 24379.4753 VDWAALS = 29949.2697 EELEC = -312234.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 182806.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195614.2611 EKtot = 49988.2009 EPtot = -245602.4620 BOND = 1357.0923 ANGLE = 3689.1005 DIHED = 5383.9296 1-4 NB = 1790.4272 1-4 EEL = 24336.7494 VDWAALS = 30164.6073 EELEC = -312324.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 182807.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195611.9649 EKtot = 49848.0014 EPtot = -245459.9663 BOND = 1408.3493 ANGLE = 3781.9072 DIHED = 5393.1455 1-4 NB = 1777.3350 1-4 EEL = 24408.9065 VDWAALS = 29994.8217 EELEC = -312224.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 182808.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195614.9438 EKtot = 49909.2809 EPtot = -245524.2247 BOND = 1374.0247 ANGLE = 3735.0207 DIHED = 5383.3265 1-4 NB = 1798.2099 1-4 EEL = 24395.0864 VDWAALS = 30416.7740 EELEC = -312626.6670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 182809.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195614.2736 EKtot = 49981.4365 EPtot = -245595.7101 BOND = 1404.1660 ANGLE = 3730.0119 DIHED = 5379.1154 1-4 NB = 1807.6010 1-4 EEL = 24399.1846 VDWAALS = 30421.0050 EELEC = -312736.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 182810.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195613.4768 EKtot = 49840.0657 EPtot = -245453.5425 BOND = 1437.6177 ANGLE = 3706.0550 DIHED = 5418.0594 1-4 NB = 1787.3572 1-4 EEL = 24373.8311 VDWAALS = 29971.9841 EELEC = -312148.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 182811.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195615.0188 EKtot = 49850.6112 EPtot = -245465.6300 BOND = 1396.9222 ANGLE = 3664.2134 DIHED = 5407.5977 1-4 NB = 1777.4208 1-4 EEL = 24298.9523 VDWAALS = 29891.9835 EELEC = -311902.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 182812.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195614.8138 EKtot = 49973.3038 EPtot = -245588.1175 BOND = 1351.5625 ANGLE = 3686.9945 DIHED = 5389.9454 1-4 NB = 1791.5286 1-4 EEL = 24327.9860 VDWAALS = 29790.8562 EELEC = -311926.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 182813.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195615.0730 EKtot = 49856.9284 EPtot = -245472.0015 BOND = 1384.0768 ANGLE = 3649.6929 DIHED = 5402.1426 1-4 NB = 1793.3513 1-4 EEL = 24406.5925 VDWAALS = 29761.3630 EELEC = -311869.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 182814.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195614.1856 EKtot = 49726.7912 EPtot = -245340.9768 BOND = 1414.2335 ANGLE = 3719.2800 DIHED = 5372.4645 1-4 NB = 1766.4755 1-4 EEL = 24396.9292 VDWAALS = 30048.0532 EELEC = -312058.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 182815.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -195613.3698 EKtot = 49612.2101 EPtot = -245225.5798 BOND = 1431.1332 ANGLE = 3801.8744 DIHED = 5412.4819 1-4 NB = 1791.5670 1-4 EEL = 24299.7853 VDWAALS = 30065.9398 EELEC = -312028.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 182816.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195613.4646 EKtot = 49771.3857 EPtot = -245384.8503 BOND = 1364.3602 ANGLE = 3788.3994 DIHED = 5400.7354 1-4 NB = 1794.4365 1-4 EEL = 24352.4481 VDWAALS = 29558.4475 EELEC = -311643.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 182817.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195612.6341 EKtot = 49652.5553 EPtot = -245265.1895 BOND = 1433.1659 ANGLE = 3672.1299 DIHED = 5419.8833 1-4 NB = 1789.1656 1-4 EEL = 24296.7963 VDWAALS = 29706.2321 EELEC = -311582.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 182818.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195615.5413 EKtot = 49806.4293 EPtot = -245421.9705 BOND = 1401.3302 ANGLE = 3682.5113 DIHED = 5369.3055 1-4 NB = 1812.6661 1-4 EEL = 24397.6050 VDWAALS = 30309.1231 EELEC = -312394.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 182819.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195616.2737 EKtot = 50171.6779 EPtot = -245787.9517 BOND = 1360.8153 ANGLE = 3643.4506 DIHED = 5396.1425 1-4 NB = 1818.3559 1-4 EEL = 24375.3535 VDWAALS = 30061.2391 EELEC = -312443.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 182820.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195612.8798 EKtot = 49860.6528 EPtot = -245473.5326 BOND = 1444.0882 ANGLE = 3697.2387 DIHED = 5418.7997 1-4 NB = 1783.9002 1-4 EEL = 24362.4453 VDWAALS = 29445.8559 EELEC = -311625.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 182821.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195614.8112 EKtot = 49645.3753 EPtot = -245260.1865 BOND = 1404.8618 ANGLE = 3674.1798 DIHED = 5426.8125 1-4 NB = 1799.4931 1-4 EEL = 24410.4876 VDWAALS = 29320.4448 EELEC = -311296.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 182822.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -195612.1121 EKtot = 49559.3839 EPtot = -245171.4961 BOND = 1434.6107 ANGLE = 3783.0301 DIHED = 5391.1837 1-4 NB = 1764.5731 1-4 EEL = 24312.5123 VDWAALS = 29620.5423 EELEC = -311477.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 182823.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195613.5915 EKtot = 49845.1252 EPtot = -245458.7167 BOND = 1368.7368 ANGLE = 3687.6827 DIHED = 5358.0146 1-4 NB = 1816.6126 1-4 EEL = 24385.4702 VDWAALS = 29688.1169 EELEC = -311763.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 182824.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195613.9855 EKtot = 49785.8321 EPtot = -245399.8177 BOND = 1385.7008 ANGLE = 3715.0855 DIHED = 5346.3488 1-4 NB = 1788.5825 1-4 EEL = 24323.1615 VDWAALS = 29742.4705 EELEC = -311701.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 182825.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195614.3888 EKtot = 49815.7804 EPtot = -245430.1692 BOND = 1397.3846 ANGLE = 3666.6094 DIHED = 5378.6558 1-4 NB = 1795.9084 1-4 EEL = 24295.3847 VDWAALS = 29950.6053 EELEC = -311914.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 182826.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195613.3821 EKtot = 50021.5114 EPtot = -245634.8935 BOND = 1384.7049 ANGLE = 3687.1702 DIHED = 5372.9458 1-4 NB = 1798.6389 1-4 EEL = 24353.9675 VDWAALS = 29860.1957 EELEC = -312092.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 182827.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195613.9436 EKtot = 50073.8601 EPtot = -245687.8037 BOND = 1379.3619 ANGLE = 3640.1001 DIHED = 5423.8076 1-4 NB = 1813.9361 1-4 EEL = 24386.6927 VDWAALS = 30052.4905 EELEC = -312384.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 182828.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195615.3208 EKtot = 49976.3386 EPtot = -245591.6594 BOND = 1403.5660 ANGLE = 3624.7712 DIHED = 5387.6781 1-4 NB = 1779.0939 1-4 EEL = 24377.4214 VDWAALS = 29534.5247 EELEC = -311698.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 182829.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195614.5027 EKtot = 49713.3771 EPtot = -245327.8798 BOND = 1373.6541 ANGLE = 3698.2151 DIHED = 5381.0765 1-4 NB = 1791.7584 1-4 EEL = 24387.3874 VDWAALS = 29871.4445 EELEC = -311831.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 182830.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195614.7436 EKtot = 49924.5642 EPtot = -245539.3078 BOND = 1353.5019 ANGLE = 3700.0740 DIHED = 5370.7376 1-4 NB = 1811.3517 1-4 EEL = 24423.3073 VDWAALS = 30370.1273 EELEC = -312568.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 182831.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195613.7784 EKtot = 49713.5788 EPtot = -245327.3572 BOND = 1381.9646 ANGLE = 3712.4463 DIHED = 5361.4627 1-4 NB = 1769.0357 1-4 EEL = 24380.6790 VDWAALS = 29899.1143 EELEC = -311832.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 182832.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195613.7687 EKtot = 49926.2515 EPtot = -245540.0202 BOND = 1367.1616 ANGLE = 3671.7815 DIHED = 5373.8844 1-4 NB = 1770.0546 1-4 EEL = 24382.0711 VDWAALS = 29756.3268 EELEC = -311861.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 182833.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195613.2098 EKtot = 49756.7990 EPtot = -245370.0088 BOND = 1412.9703 ANGLE = 3647.2862 DIHED = 5391.7705 1-4 NB = 1798.6643 1-4 EEL = 24378.3677 VDWAALS = 30090.3071 EELEC = -312089.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 182834.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195613.6455 EKtot = 49834.5078 EPtot = -245448.1532 BOND = 1371.8097 ANGLE = 3708.5343 DIHED = 5386.6675 1-4 NB = 1776.1522 1-4 EEL = 24377.5549 VDWAALS = 29841.1712 EELEC = -311910.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 182835.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195614.0105 EKtot = 49726.6675 EPtot = -245340.6780 BOND = 1419.3537 ANGLE = 3687.5790 DIHED = 5394.6039 1-4 NB = 1777.1884 1-4 EEL = 24325.4446 VDWAALS = 29929.7038 EELEC = -311874.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 182836.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195613.5562 EKtot = 49690.3677 EPtot = -245303.9239 BOND = 1413.4891 ANGLE = 3738.0877 DIHED = 5390.3118 1-4 NB = 1792.2230 1-4 EEL = 24376.6580 VDWAALS = 30245.3864 EELEC = -312260.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 182837.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195614.5208 EKtot = 50034.2913 EPtot = -245648.8121 BOND = 1407.2369 ANGLE = 3747.7052 DIHED = 5396.8235 1-4 NB = 1801.2384 1-4 EEL = 24372.2975 VDWAALS = 30088.0922 EELEC = -312462.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 182838.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195613.2997 EKtot = 49887.0088 EPtot = -245500.3085 BOND = 1403.3854 ANGLE = 3709.5341 DIHED = 5378.4069 1-4 NB = 1779.2102 1-4 EEL = 24366.4975 VDWAALS = 29779.0518 EELEC = -311916.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 182839.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195614.1880 EKtot = 50043.9520 EPtot = -245658.1400 BOND = 1444.4646 ANGLE = 3731.8529 DIHED = 5382.6032 1-4 NB = 1794.4345 1-4 EEL = 24348.8481 VDWAALS = 29895.1439 EELEC = -312255.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 182840.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195614.6192 EKtot = 49911.3045 EPtot = -245525.9237 BOND = 1379.9027 ANGLE = 3743.6928 DIHED = 5392.0354 1-4 NB = 1827.3019 1-4 EEL = 24393.7228 VDWAALS = 30038.4295 EELEC = -312301.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 182841.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195614.6539 EKtot = 49995.9304 EPtot = -245610.5844 BOND = 1440.9310 ANGLE = 3718.7695 DIHED = 5400.5056 1-4 NB = 1818.1822 1-4 EEL = 24403.2215 VDWAALS = 29830.1118 EELEC = -312222.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 182842.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195614.4868 EKtot = 49734.9450 EPtot = -245349.4318 BOND = 1418.7243 ANGLE = 3798.4240 DIHED = 5391.2278 1-4 NB = 1786.2855 1-4 EEL = 24351.2940 VDWAALS = 29721.5404 EELEC = -311816.9279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 182843.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195613.3433 EKtot = 49879.8833 EPtot = -245493.2266 BOND = 1431.2722 ANGLE = 3716.0189 DIHED = 5403.3536 1-4 NB = 1787.8604 1-4 EEL = 24367.1295 VDWAALS = 30177.9450 EELEC = -312376.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 182844.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195614.4963 EKtot = 50033.1174 EPtot = -245647.6137 BOND = 1425.8913 ANGLE = 3732.6080 DIHED = 5356.0537 1-4 NB = 1770.8737 1-4 EEL = 24411.2290 VDWAALS = 30417.1040 EELEC = -312761.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 182845.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195613.6690 EKtot = 49832.8082 EPtot = -245446.4772 BOND = 1455.7227 ANGLE = 3780.6913 DIHED = 5359.4218 1-4 NB = 1785.9699 1-4 EEL = 24363.3727 VDWAALS = 29843.0099 EELEC = -312034.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 182846.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195615.0148 EKtot = 49875.4669 EPtot = -245490.4817 BOND = 1386.8836 ANGLE = 3712.5599 DIHED = 5418.9013 1-4 NB = 1815.2529 1-4 EEL = 24453.3962 VDWAALS = 30112.5821 EELEC = -312390.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 182847.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195614.4493 EKtot = 49824.4223 EPtot = -245438.8716 BOND = 1385.0924 ANGLE = 3742.4796 DIHED = 5416.2186 1-4 NB = 1776.4801 1-4 EEL = 24357.5709 VDWAALS = 29768.8235 EELEC = -311885.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 182848.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195611.5876 EKtot = 49656.7558 EPtot = -245268.3434 BOND = 1374.6106 ANGLE = 3802.6277 DIHED = 5391.9392 1-4 NB = 1792.5836 1-4 EEL = 24339.5566 VDWAALS = 29871.8210 EELEC = -311841.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 182849.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195615.1373 EKtot = 49978.5866 EPtot = -245593.7239 BOND = 1477.6911 ANGLE = 3689.1421 DIHED = 5368.4878 1-4 NB = 1758.7475 1-4 EEL = 24309.2386 VDWAALS = 30227.1426 EELEC = -312424.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 182850.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195613.7161 EKtot = 49945.1409 EPtot = -245558.8570 BOND = 1413.6122 ANGLE = 3725.6453 DIHED = 5379.5035 1-4 NB = 1810.3268 1-4 EEL = 24367.3049 VDWAALS = 29936.0459 EELEC = -312191.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 182851.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195614.0731 EKtot = 49768.3354 EPtot = -245382.4085 BOND = 1427.6129 ANGLE = 3686.0054 DIHED = 5449.7486 1-4 NB = 1825.9536 1-4 EEL = 24353.3436 VDWAALS = 29547.7169 EELEC = -311672.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 182852.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195614.5068 EKtot = 49888.6243 EPtot = -245503.1311 BOND = 1354.2321 ANGLE = 3637.4117 DIHED = 5401.3692 1-4 NB = 1786.4230 1-4 EEL = 24370.9298 VDWAALS = 29899.9907 EELEC = -311953.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 182853.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195614.0910 EKtot = 49919.6549 EPtot = -245533.7459 BOND = 1424.8263 ANGLE = 3721.0576 DIHED = 5413.6656 1-4 NB = 1780.8292 1-4 EEL = 24335.3070 VDWAALS = 30178.6296 EELEC = -312388.0612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 182854.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195613.5176 EKtot = 49832.0507 EPtot = -245445.5684 BOND = 1363.9456 ANGLE = 3750.2695 DIHED = 5361.0842 1-4 NB = 1813.7505 1-4 EEL = 24450.5396 VDWAALS = 29898.4157 EELEC = -312083.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 182855.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195613.9533 EKtot = 50027.8360 EPtot = -245641.7893 BOND = 1437.8917 ANGLE = 3683.5823 DIHED = 5402.5472 1-4 NB = 1784.8286 1-4 EEL = 24341.2431 VDWAALS = 30293.3644 EELEC = -312585.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 182856.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195613.1723 EKtot = 49909.9948 EPtot = -245523.1671 BOND = 1339.6781 ANGLE = 3640.8712 DIHED = 5399.1360 1-4 NB = 1800.3894 1-4 EEL = 24431.0623 VDWAALS = 29930.4441 EELEC = -312064.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 182857.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195613.8992 EKtot = 49902.7810 EPtot = -245516.6802 BOND = 1381.3483 ANGLE = 3675.6342 DIHED = 5395.6014 1-4 NB = 1813.4362 1-4 EEL = 24374.7931 VDWAALS = 30085.1289 EELEC = -312242.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 182858.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195612.7937 EKtot = 49745.7143 EPtot = -245358.5080 BOND = 1358.9070 ANGLE = 3726.0846 DIHED = 5397.4030 1-4 NB = 1788.2592 1-4 EEL = 24329.1066 VDWAALS = 29887.9982 EELEC = -311846.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 182859.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195615.5953 EKtot = 50024.8516 EPtot = -245640.4469 BOND = 1359.4935 ANGLE = 3639.1410 DIHED = 5428.0621 1-4 NB = 1811.1723 1-4 EEL = 24350.3180 VDWAALS = 29883.8031 EELEC = -312112.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 182860.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195614.0735 EKtot = 49710.3326 EPtot = -245324.4061 BOND = 1419.9262 ANGLE = 3652.2553 DIHED = 5433.5374 1-4 NB = 1804.0507 1-4 EEL = 24341.6764 VDWAALS = 29878.4618 EELEC = -311854.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 182861.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195614.6996 EKtot = 50017.8026 EPtot = -245632.5021 BOND = 1385.8809 ANGLE = 3614.1287 DIHED = 5347.3918 1-4 NB = 1770.0273 1-4 EEL = 24404.5871 VDWAALS = 30055.5504 EELEC = -312210.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 182862.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195613.7132 EKtot = 49926.9849 EPtot = -245540.6981 BOND = 1374.6156 ANGLE = 3703.3122 DIHED = 5392.8345 1-4 NB = 1774.1159 1-4 EEL = 24316.5331 VDWAALS = 29756.0531 EELEC = -311858.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 182863.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195612.8123 EKtot = 49804.6649 EPtot = -245417.4772 BOND = 1351.0277 ANGLE = 3742.9995 DIHED = 5411.5565 1-4 NB = 1789.3712 1-4 EEL = 24398.7311 VDWAALS = 29463.7557 EELEC = -311574.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 182864.000 TEMP(K) = 304.80 PRESS = 0.0 Etot = -195612.7876 EKtot = 50260.0953 EPtot = -245872.8829 BOND = 1382.0504 ANGLE = 3682.6084 DIHED = 5366.5839 1-4 NB = 1792.6341 1-4 EEL = 24350.2883 VDWAALS = 29816.1444 EELEC = -312263.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 182865.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195612.9007 EKtot = 49837.1230 EPtot = -245450.0237 BOND = 1364.0787 ANGLE = 3759.5499 DIHED = 5380.9096 1-4 NB = 1787.6389 1-4 EEL = 24289.8570 VDWAALS = 30032.0615 EELEC = -312064.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 182866.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195613.2718 EKtot = 49861.5190 EPtot = -245474.7908 BOND = 1402.6740 ANGLE = 3666.2586 DIHED = 5412.6719 1-4 NB = 1785.4151 1-4 EEL = 24355.8734 VDWAALS = 29865.4897 EELEC = -311963.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 182867.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -195613.9500 EKtot = 49537.4175 EPtot = -245151.3675 BOND = 1404.3455 ANGLE = 3653.2424 DIHED = 5439.0849 1-4 NB = 1810.6181 1-4 EEL = 24367.6731 VDWAALS = 29673.3592 EELEC = -311499.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 182868.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195612.6996 EKtot = 49763.6032 EPtot = -245376.3028 BOND = 1413.4462 ANGLE = 3741.6703 DIHED = 5360.1969 1-4 NB = 1767.6344 1-4 EEL = 24336.9905 VDWAALS = 30109.1020 EELEC = -312105.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 182869.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195613.3595 EKtot = 49986.5303 EPtot = -245599.8899 BOND = 1417.1778 ANGLE = 3721.8375 DIHED = 5384.5217 1-4 NB = 1776.5197 1-4 EEL = 24337.7164 VDWAALS = 30181.9227 EELEC = -312419.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 182870.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195613.4337 EKtot = 49830.0898 EPtot = -245443.5235 BOND = 1383.1547 ANGLE = 3678.7330 DIHED = 5416.4461 1-4 NB = 1788.4320 1-4 EEL = 24396.7964 VDWAALS = 30319.6859 EELEC = -312426.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 182871.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195614.4143 EKtot = 49874.0334 EPtot = -245488.4477 BOND = 1435.4902 ANGLE = 3718.0902 DIHED = 5397.0601 1-4 NB = 1792.6773 1-4 EEL = 24338.5915 VDWAALS = 29808.3622 EELEC = -311978.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 182872.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195613.3420 EKtot = 50031.0246 EPtot = -245644.3666 BOND = 1453.2491 ANGLE = 3713.3773 DIHED = 5347.5125 1-4 NB = 1789.7070 1-4 EEL = 24380.2293 VDWAALS = 30211.4169 EELEC = -312539.8588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 182873.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195613.9113 EKtot = 49898.9802 EPtot = -245512.8915 BOND = 1366.6670 ANGLE = 3685.2757 DIHED = 5399.9311 1-4 NB = 1813.2696 1-4 EEL = 24451.2814 VDWAALS = 29927.6224 EELEC = -312156.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 182874.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195613.5483 EKtot = 49731.8848 EPtot = -245345.4331 BOND = 1398.8380 ANGLE = 3683.9656 DIHED = 5375.9630 1-4 NB = 1809.1166 1-4 EEL = 24367.2818 VDWAALS = 29471.6510 EELEC = -311452.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 182875.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195614.4995 EKtot = 50031.2352 EPtot = -245645.7347 BOND = 1372.7645 ANGLE = 3721.6508 DIHED = 5381.0963 1-4 NB = 1790.9272 1-4 EEL = 24330.6214 VDWAALS = 30043.4394 EELEC = -312286.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 182876.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195615.2689 EKtot = 50049.7710 EPtot = -245665.0399 BOND = 1343.1267 ANGLE = 3785.8414 DIHED = 5384.8509 1-4 NB = 1781.5835 1-4 EEL = 24368.1974 VDWAALS = 29954.2637 EELEC = -312282.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 182877.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195615.4812 EKtot = 49865.2782 EPtot = -245480.7594 BOND = 1431.7606 ANGLE = 3738.2933 DIHED = 5398.5201 1-4 NB = 1828.8267 1-4 EEL = 24368.6085 VDWAALS = 29903.7048 EELEC = -312150.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 182878.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195613.7569 EKtot = 49858.2770 EPtot = -245472.0339 BOND = 1378.2978 ANGLE = 3787.1554 DIHED = 5391.7668 1-4 NB = 1791.7990 1-4 EEL = 24421.8361 VDWAALS = 30341.6955 EELEC = -312584.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 182879.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195612.5741 EKtot = 49682.1136 EPtot = -245294.6877 BOND = 1392.4952 ANGLE = 3788.8119 DIHED = 5367.5600 1-4 NB = 1760.6442 1-4 EEL = 24279.3831 VDWAALS = 29639.9933 EELEC = -311523.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 182880.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195613.9670 EKtot = 49961.6260 EPtot = -245575.5929 BOND = 1417.7923 ANGLE = 3688.9743 DIHED = 5390.7044 1-4 NB = 1792.1220 1-4 EEL = 24352.3441 VDWAALS = 29586.0406 EELEC = -311803.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 182881.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195614.3983 EKtot = 49900.4935 EPtot = -245514.8918 BOND = 1381.6005 ANGLE = 3725.2810 DIHED = 5359.4803 1-4 NB = 1808.7197 1-4 EEL = 24416.9786 VDWAALS = 30035.2426 EELEC = -312242.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 182882.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195613.7631 EKtot = 49797.4264 EPtot = -245411.1895 BOND = 1361.5554 ANGLE = 3718.1687 DIHED = 5385.0113 1-4 NB = 1779.1969 1-4 EEL = 24349.4689 VDWAALS = 29939.6138 EELEC = -311944.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 182883.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195613.2643 EKtot = 49847.1769 EPtot = -245460.4413 BOND = 1401.7479 ANGLE = 3757.3790 DIHED = 5375.9262 1-4 NB = 1798.6649 1-4 EEL = 24361.1479 VDWAALS = 29617.2928 EELEC = -311772.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 182884.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195615.8133 EKtot = 49961.2808 EPtot = -245577.0941 BOND = 1397.6174 ANGLE = 3752.0976 DIHED = 5387.6201 1-4 NB = 1802.1969 1-4 EEL = 24418.4522 VDWAALS = 29936.7467 EELEC = -312271.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 182885.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195613.0347 EKtot = 49754.5349 EPtot = -245367.5696 BOND = 1381.4627 ANGLE = 3713.0138 DIHED = 5360.0562 1-4 NB = 1781.2613 1-4 EEL = 24369.0164 VDWAALS = 29987.4912 EELEC = -311959.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 182886.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195614.1270 EKtot = 49846.6374 EPtot = -245460.7644 BOND = 1396.2923 ANGLE = 3680.5946 DIHED = 5392.0549 1-4 NB = 1805.8445 1-4 EEL = 24381.2529 VDWAALS = 30189.5574 EELEC = -312306.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 182887.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195613.4763 EKtot = 49806.5198 EPtot = -245419.9961 BOND = 1398.0836 ANGLE = 3720.9714 DIHED = 5379.7536 1-4 NB = 1784.5209 1-4 EEL = 24318.4939 VDWAALS = 29733.2558 EELEC = -311755.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 182888.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195613.6684 EKtot = 49746.8605 EPtot = -245360.5289 BOND = 1355.2737 ANGLE = 3743.5180 DIHED = 5427.0344 1-4 NB = 1788.8437 1-4 EEL = 24324.6272 VDWAALS = 29729.3974 EELEC = -311729.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 182889.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195612.4582 EKtot = 49849.7877 EPtot = -245462.2459 BOND = 1422.6994 ANGLE = 3802.0779 DIHED = 5384.8534 1-4 NB = 1760.0522 1-4 EEL = 24336.3383 VDWAALS = 29790.1800 EELEC = -311958.4471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 182890.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195614.4124 EKtot = 50052.6908 EPtot = -245667.1032 BOND = 1443.1954 ANGLE = 3693.0660 DIHED = 5378.6509 1-4 NB = 1768.1925 1-4 EEL = 24370.8924 VDWAALS = 30182.0335 EELEC = -312503.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 182891.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195613.0123 EKtot = 49920.4787 EPtot = -245533.4910 BOND = 1363.8727 ANGLE = 3676.6124 DIHED = 5398.4185 1-4 NB = 1770.3647 1-4 EEL = 24396.3788 VDWAALS = 29997.6727 EELEC = -312136.8110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 182892.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195612.4013 EKtot = 49773.4755 EPtot = -245385.8768 BOND = 1402.2190 ANGLE = 3703.8579 DIHED = 5430.1967 1-4 NB = 1790.9265 1-4 EEL = 24361.2986 VDWAALS = 30000.2597 EELEC = -312074.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 182893.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195612.4797 EKtot = 49760.8416 EPtot = -245373.3213 BOND = 1432.2362 ANGLE = 3696.5289 DIHED = 5433.4790 1-4 NB = 1761.0459 1-4 EEL = 24325.2258 VDWAALS = 29713.0178 EELEC = -311734.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 182894.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195613.0788 EKtot = 50050.6967 EPtot = -245663.7756 BOND = 1421.0599 ANGLE = 3733.2726 DIHED = 5387.1062 1-4 NB = 1762.0807 1-4 EEL = 24430.3737 VDWAALS = 29805.5342 EELEC = -312203.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 182895.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195612.7892 EKtot = 49865.8963 EPtot = -245478.6855 BOND = 1390.3679 ANGLE = 3804.4580 DIHED = 5411.7479 1-4 NB = 1766.1452 1-4 EEL = 24410.5552 VDWAALS = 29729.5854 EELEC = -311991.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 182896.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -195615.5493 EKtot = 49592.0602 EPtot = -245207.6095 BOND = 1362.8467 ANGLE = 3649.2019 DIHED = 5396.0742 1-4 NB = 1830.1013 1-4 EEL = 24460.5112 VDWAALS = 30078.2286 EELEC = -311984.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 182897.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195613.3916 EKtot = 49793.4549 EPtot = -245406.8465 BOND = 1361.9896 ANGLE = 3698.3592 DIHED = 5415.2831 1-4 NB = 1777.7287 1-4 EEL = 24397.3746 VDWAALS = 29525.3663 EELEC = -311582.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 182898.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195613.1460 EKtot = 49928.6782 EPtot = -245541.8242 BOND = 1290.8733 ANGLE = 3658.0131 DIHED = 5450.0867 1-4 NB = 1808.5136 1-4 EEL = 24403.8517 VDWAALS = 30253.3906 EELEC = -312406.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 182899.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195613.7385 EKtot = 50092.4840 EPtot = -245706.2224 BOND = 1405.0511 ANGLE = 3649.3131 DIHED = 5388.5096 1-4 NB = 1761.4431 1-4 EEL = 24394.8556 VDWAALS = 30019.7079 EELEC = -312325.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 182900.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195614.4856 EKtot = 49935.0625 EPtot = -245549.5481 BOND = 1369.6959 ANGLE = 3679.6043 DIHED = 5407.9081 1-4 NB = 1780.0986 1-4 EEL = 24483.1756 VDWAALS = 29931.8550 EELEC = -312201.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 182901.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195614.3920 EKtot = 50043.6003 EPtot = -245657.9924 BOND = 1384.0071 ANGLE = 3634.2217 DIHED = 5368.1346 1-4 NB = 1799.5579 1-4 EEL = 24494.4666 VDWAALS = 29915.0965 EELEC = -312253.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 182902.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195614.5469 EKtot = 49816.2614 EPtot = -245430.8084 BOND = 1392.3760 ANGLE = 3729.4699 DIHED = 5398.8877 1-4 NB = 1792.0423 1-4 EEL = 24407.2332 VDWAALS = 30033.5887 EELEC = -312184.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 182903.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195613.1295 EKtot = 49694.2845 EPtot = -245307.4140 BOND = 1374.6061 ANGLE = 3716.0539 DIHED = 5398.4484 1-4 NB = 1819.4267 1-4 EEL = 24377.3014 VDWAALS = 30404.4892 EELEC = -312397.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 182904.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195613.7055 EKtot = 49762.4563 EPtot = -245376.1618 BOND = 1429.1126 ANGLE = 3696.2922 DIHED = 5428.0249 1-4 NB = 1766.8494 1-4 EEL = 24391.3834 VDWAALS = 30031.0730 EELEC = -312118.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 182905.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195613.6422 EKtot = 50057.4489 EPtot = -245671.0911 BOND = 1343.4118 ANGLE = 3767.6598 DIHED = 5408.5877 1-4 NB = 1817.3901 1-4 EEL = 24468.9351 VDWAALS = 30116.3424 EELEC = -312593.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 182906.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195614.9921 EKtot = 50043.5428 EPtot = -245658.5348 BOND = 1344.6749 ANGLE = 3645.3466 DIHED = 5388.6042 1-4 NB = 1789.4215 1-4 EEL = 24450.9259 VDWAALS = 30475.2862 EELEC = -312752.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 182907.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195613.1014 EKtot = 49923.4950 EPtot = -245536.5964 BOND = 1351.6282 ANGLE = 3612.6446 DIHED = 5369.9515 1-4 NB = 1797.8695 1-4 EEL = 24371.9533 VDWAALS = 29896.4308 EELEC = -311937.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 182908.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195613.1308 EKtot = 49770.6604 EPtot = -245383.7912 BOND = 1431.1228 ANGLE = 3684.5870 DIHED = 5344.9922 1-4 NB = 1784.6829 1-4 EEL = 24438.9391 VDWAALS = 29508.9679 EELEC = -311577.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 182909.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -195615.1266 EKtot = 49541.1980 EPtot = -245156.3247 BOND = 1376.5627 ANGLE = 3618.1684 DIHED = 5379.3905 1-4 NB = 1811.5950 1-4 EEL = 24401.5349 VDWAALS = 30002.4074 EELEC = -311745.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 182910.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195615.7497 EKtot = 49915.7824 EPtot = -245531.5321 BOND = 1417.7853 ANGLE = 3666.4109 DIHED = 5367.5066 1-4 NB = 1782.1347 1-4 EEL = 24443.7326 VDWAALS = 30329.9115 EELEC = -312539.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 182911.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195614.1581 EKtot = 49886.1112 EPtot = -245500.2693 BOND = 1431.4054 ANGLE = 3699.9364 DIHED = 5447.4976 1-4 NB = 1798.0592 1-4 EEL = 24312.8250 VDWAALS = 30042.2198 EELEC = -312232.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 182912.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195614.5639 EKtot = 50033.5350 EPtot = -245648.0989 BOND = 1335.5272 ANGLE = 3747.1549 DIHED = 5459.0220 1-4 NB = 1796.0915 1-4 EEL = 24329.8014 VDWAALS = 29514.8072 EELEC = -311830.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 182913.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195613.9521 EKtot = 50078.4456 EPtot = -245692.3977 BOND = 1452.9948 ANGLE = 3707.7336 DIHED = 5356.8213 1-4 NB = 1774.2035 1-4 EEL = 24332.2781 VDWAALS = 30047.9733 EELEC = -312364.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 182914.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195613.9911 EKtot = 49848.6347 EPtot = -245462.6258 BOND = 1470.6358 ANGLE = 3682.4326 DIHED = 5351.1300 1-4 NB = 1786.9337 1-4 EEL = 24364.6372 VDWAALS = 30013.1697 EELEC = -312131.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 182915.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195613.7868 EKtot = 49909.3913 EPtot = -245523.1781 BOND = 1349.0212 ANGLE = 3711.3102 DIHED = 5431.7750 1-4 NB = 1793.2008 1-4 EEL = 24423.2802 VDWAALS = 29748.9431 EELEC = -311980.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 182916.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195615.4074 EKtot = 50035.8593 EPtot = -245651.2667 BOND = 1419.6771 ANGLE = 3723.1881 DIHED = 5416.8668 1-4 NB = 1786.3261 1-4 EEL = 24352.1710 VDWAALS = 30068.3330 EELEC = -312417.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 182917.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195613.1214 EKtot = 49712.3141 EPtot = -245325.4355 BOND = 1359.8156 ANGLE = 3764.6759 DIHED = 5340.6568 1-4 NB = 1785.6629 1-4 EEL = 24435.7115 VDWAALS = 30358.7203 EELEC = -312370.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 182918.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195615.5035 EKtot = 49675.7579 EPtot = -245291.2614 BOND = 1403.9841 ANGLE = 3692.8498 DIHED = 5427.5473 1-4 NB = 1783.7564 1-4 EEL = 24394.4997 VDWAALS = 29805.1171 EELEC = -311799.0158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 182919.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195614.3139 EKtot = 50011.5081 EPtot = -245625.8220 BOND = 1428.5856 ANGLE = 3712.2657 DIHED = 5378.5831 1-4 NB = 1767.7606 1-4 EEL = 24326.8666 VDWAALS = 29452.4982 EELEC = -311692.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 182920.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195614.0098 EKtot = 50049.6007 EPtot = -245663.6105 BOND = 1386.1830 ANGLE = 3695.5597 DIHED = 5377.3497 1-4 NB = 1797.9013 1-4 EEL = 24444.9895 VDWAALS = 30252.0744 EELEC = -312617.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 182921.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195615.2275 EKtot = 49861.8059 EPtot = -245477.0333 BOND = 1378.6223 ANGLE = 3783.2286 DIHED = 5446.0014 1-4 NB = 1799.4815 1-4 EEL = 24392.6339 VDWAALS = 30190.5962 EELEC = -312467.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 182922.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195613.9073 EKtot = 49870.3952 EPtot = -245484.3026 BOND = 1421.1767 ANGLE = 3675.6402 DIHED = 5411.4768 1-4 NB = 1766.4275 1-4 EEL = 24401.3799 VDWAALS = 30088.7286 EELEC = -312249.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 182923.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195615.3272 EKtot = 49890.9926 EPtot = -245506.3198 BOND = 1381.2176 ANGLE = 3757.3868 DIHED = 5404.9861 1-4 NB = 1763.9784 1-4 EEL = 24348.9062 VDWAALS = 29937.9550 EELEC = -312100.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 182924.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195612.8570 EKtot = 49969.9002 EPtot = -245582.7572 BOND = 1380.8972 ANGLE = 3756.4591 DIHED = 5410.2425 1-4 NB = 1792.1032 1-4 EEL = 24387.5105 VDWAALS = 30011.8228 EELEC = -312321.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 182925.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195614.0798 EKtot = 50002.7049 EPtot = -245616.7847 BOND = 1420.7470 ANGLE = 3745.8445 DIHED = 5417.8768 1-4 NB = 1780.0702 1-4 EEL = 24375.7903 VDWAALS = 29853.5421 EELEC = -312210.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 182926.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195615.7238 EKtot = 49899.9888 EPtot = -245515.7126 BOND = 1401.3335 ANGLE = 3775.4530 DIHED = 5416.4908 1-4 NB = 1773.7925 1-4 EEL = 24352.7446 VDWAALS = 29927.7564 EELEC = -312163.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 182927.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195613.3053 EKtot = 49656.5861 EPtot = -245269.8913 BOND = 1440.5832 ANGLE = 3664.1230 DIHED = 5393.5878 1-4 NB = 1800.8175 1-4 EEL = 24470.1880 VDWAALS = 30502.4362 EELEC = -312541.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 182928.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195613.4431 EKtot = 49855.5278 EPtot = -245468.9709 BOND = 1404.9970 ANGLE = 3770.4305 DIHED = 5395.7437 1-4 NB = 1768.0137 1-4 EEL = 24437.2001 VDWAALS = 29641.0900 EELEC = -311886.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 182929.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195614.7017 EKtot = 49809.5800 EPtot = -245424.2817 BOND = 1423.9138 ANGLE = 3795.8669 DIHED = 5409.7757 1-4 NB = 1782.2439 1-4 EEL = 24413.0311 VDWAALS = 30324.4455 EELEC = -312573.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 182930.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195615.7151 EKtot = 50060.6663 EPtot = -245676.3814 BOND = 1423.9404 ANGLE = 3750.7009 DIHED = 5386.2350 1-4 NB = 1803.6150 1-4 EEL = 24389.1721 VDWAALS = 29577.5295 EELEC = -312007.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 182931.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195614.5786 EKtot = 49903.0657 EPtot = -245517.6443 BOND = 1452.3127 ANGLE = 3688.3287 DIHED = 5384.1097 1-4 NB = 1797.2753 1-4 EEL = 24385.8881 VDWAALS = 29907.3223 EELEC = -312132.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 182932.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195613.6067 EKtot = 49853.9269 EPtot = -245467.5336 BOND = 1397.6002 ANGLE = 3708.5168 DIHED = 5395.0098 1-4 NB = 1802.9084 1-4 EEL = 24408.5697 VDWAALS = 29624.1133 EELEC = -311804.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 182933.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195614.7619 EKtot = 49848.8598 EPtot = -245463.6217 BOND = 1420.0757 ANGLE = 3775.9250 DIHED = 5358.5753 1-4 NB = 1813.7810 1-4 EEL = 24349.8022 VDWAALS = 29905.5353 EELEC = -312087.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 182934.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195614.0184 EKtot = 49875.1977 EPtot = -245489.2161 BOND = 1400.1328 ANGLE = 3722.0151 DIHED = 5392.8289 1-4 NB = 1783.9192 1-4 EEL = 24379.2169 VDWAALS = 30268.3152 EELEC = -312435.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 182935.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195613.4947 EKtot = 49872.7380 EPtot = -245486.2327 BOND = 1437.8515 ANGLE = 3729.5880 DIHED = 5424.4069 1-4 NB = 1810.2588 1-4 EEL = 24335.2047 VDWAALS = 30072.5358 EELEC = -312296.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 182936.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195613.8890 EKtot = 49967.3376 EPtot = -245581.2267 BOND = 1423.5397 ANGLE = 3723.2003 DIHED = 5366.8425 1-4 NB = 1778.8191 1-4 EEL = 24338.5691 VDWAALS = 30023.3276 EELEC = -312235.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 182937.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195614.4423 EKtot = 49885.5387 EPtot = -245499.9809 BOND = 1381.8193 ANGLE = 3697.4549 DIHED = 5459.5994 1-4 NB = 1806.7970 1-4 EEL = 24394.5225 VDWAALS = 30273.7825 EELEC = -312513.9566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 182938.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195616.2476 EKtot = 49952.2973 EPtot = -245568.5449 BOND = 1417.3769 ANGLE = 3706.0632 DIHED = 5413.8443 1-4 NB = 1781.6325 1-4 EEL = 24286.2692 VDWAALS = 30146.2004 EELEC = -312319.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 182939.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195614.7766 EKtot = 49891.1425 EPtot = -245505.9191 BOND = 1401.8788 ANGLE = 3770.1520 DIHED = 5385.9056 1-4 NB = 1813.6716 1-4 EEL = 24398.9278 VDWAALS = 29915.8451 EELEC = -312192.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 182940.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195613.7130 EKtot = 49846.5653 EPtot = -245460.2783 BOND = 1395.8730 ANGLE = 3796.3246 DIHED = 5405.1479 1-4 NB = 1801.8970 1-4 EEL = 24416.7343 VDWAALS = 30310.1780 EELEC = -312586.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 182941.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195613.9796 EKtot = 49908.3377 EPtot = -245522.3173 BOND = 1452.3551 ANGLE = 3699.1202 DIHED = 5428.4782 1-4 NB = 1801.0026 1-4 EEL = 24378.1426 VDWAALS = 29957.4068 EELEC = -312238.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 182942.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195613.6355 EKtot = 49799.9834 EPtot = -245413.6189 BOND = 1365.9530 ANGLE = 3845.6998 DIHED = 5400.4843 1-4 NB = 1793.1815 1-4 EEL = 24362.6088 VDWAALS = 30325.8582 EELEC = -312507.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 182943.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195613.6627 EKtot = 50123.3204 EPtot = -245736.9832 BOND = 1425.5133 ANGLE = 3701.5066 DIHED = 5409.1039 1-4 NB = 1771.9696 1-4 EEL = 24295.3333 VDWAALS = 30075.7872 EELEC = -312416.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 182944.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195613.4027 EKtot = 49896.6035 EPtot = -245510.0062 BOND = 1425.0547 ANGLE = 3680.6336 DIHED = 5439.7000 1-4 NB = 1793.7743 1-4 EEL = 24398.9479 VDWAALS = 30016.4248 EELEC = -312264.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 182945.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195614.2888 EKtot = 49893.3021 EPtot = -245507.5909 BOND = 1341.7066 ANGLE = 3729.0914 DIHED = 5381.3286 1-4 NB = 1791.2041 1-4 EEL = 24406.3804 VDWAALS = 29648.3915 EELEC = -311805.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 182946.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195614.3900 EKtot = 50035.9097 EPtot = -245650.2996 BOND = 1392.2595 ANGLE = 3742.7923 DIHED = 5405.8114 1-4 NB = 1765.8944 1-4 EEL = 24310.0587 VDWAALS = 29995.7626 EELEC = -312262.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 182947.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -195614.1500 EKtot = 49628.4097 EPtot = -245242.5597 BOND = 1421.1682 ANGLE = 3802.4308 DIHED = 5364.8290 1-4 NB = 1787.6625 1-4 EEL = 24403.0280 VDWAALS = 30324.0163 EELEC = -312345.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 182948.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195614.4054 EKtot = 49982.1516 EPtot = -245596.5570 BOND = 1397.0922 ANGLE = 3723.7828 DIHED = 5403.3485 1-4 NB = 1796.0620 1-4 EEL = 24354.1315 VDWAALS = 29839.0461 EELEC = -312110.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 182949.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195614.6064 EKtot = 50124.9337 EPtot = -245739.5401 BOND = 1453.5637 ANGLE = 3791.2151 DIHED = 5372.9438 1-4 NB = 1797.4083 1-4 EEL = 24302.5716 VDWAALS = 29930.4071 EELEC = -312387.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 182950.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195614.0874 EKtot = 50094.4046 EPtot = -245708.4919 BOND = 1434.3746 ANGLE = 3810.9385 DIHED = 5410.7743 1-4 NB = 1790.0990 1-4 EEL = 24334.3513 VDWAALS = 30235.1157 EELEC = -312724.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 182951.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195613.4128 EKtot = 49749.1933 EPtot = -245362.6061 BOND = 1413.6367 ANGLE = 3731.7650 DIHED = 5417.5710 1-4 NB = 1798.7814 1-4 EEL = 24394.2637 VDWAALS = 29728.3513 EELEC = -311846.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 182952.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195614.5894 EKtot = 49861.9152 EPtot = -245476.5045 BOND = 1405.5279 ANGLE = 3705.2864 DIHED = 5423.7598 1-4 NB = 1810.2263 1-4 EEL = 24428.7658 VDWAALS = 30329.6595 EELEC = -312579.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 182953.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195615.3982 EKtot = 49850.0816 EPtot = -245465.4798 BOND = 1395.8572 ANGLE = 3650.1849 DIHED = 5422.4132 1-4 NB = 1832.8262 1-4 EEL = 24456.0619 VDWAALS = 30002.8025 EELEC = -312225.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 182954.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195613.5420 EKtot = 49741.1230 EPtot = -245354.6650 BOND = 1355.3414 ANGLE = 3781.0071 DIHED = 5397.8360 1-4 NB = 1823.7336 1-4 EEL = 24410.2604 VDWAALS = 29894.8901 EELEC = -312017.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 182955.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195614.7905 EKtot = 50032.4954 EPtot = -245647.2859 BOND = 1424.3699 ANGLE = 3641.6865 DIHED = 5432.4114 1-4 NB = 1774.5890 1-4 EEL = 24377.8165 VDWAALS = 29764.0394 EELEC = -312062.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 182956.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195614.7087 EKtot = 49854.6230 EPtot = -245469.3318 BOND = 1449.1459 ANGLE = 3776.3888 DIHED = 5409.1235 1-4 NB = 1784.6997 1-4 EEL = 24247.9181 VDWAALS = 29732.3991 EELEC = -311869.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 182957.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195613.2221 EKtot = 49647.1896 EPtot = -245260.4116 BOND = 1400.0006 ANGLE = 3734.0384 DIHED = 5386.5265 1-4 NB = 1790.8909 1-4 EEL = 24339.4388 VDWAALS = 29995.5985 EELEC = -311906.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 182958.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195613.9753 EKtot = 50017.6666 EPtot = -245631.6420 BOND = 1413.3006 ANGLE = 3721.3153 DIHED = 5418.6871 1-4 NB = 1776.4408 1-4 EEL = 24381.3001 VDWAALS = 29452.0155 EELEC = -311794.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 182959.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195614.4311 EKtot = 49889.8679 EPtot = -245504.2990 BOND = 1393.7457 ANGLE = 3678.4078 DIHED = 5409.2594 1-4 NB = 1782.6167 1-4 EEL = 24415.1462 VDWAALS = 29944.7152 EELEC = -312128.1900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 182960.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195612.8714 EKtot = 49882.3863 EPtot = -245495.2577 BOND = 1429.3547 ANGLE = 3720.2967 DIHED = 5365.4616 1-4 NB = 1796.1457 1-4 EEL = 24325.5380 VDWAALS = 30039.2064 EELEC = -312171.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 182961.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195613.3274 EKtot = 49885.5067 EPtot = -245498.8341 BOND = 1397.7792 ANGLE = 3697.0181 DIHED = 5375.9687 1-4 NB = 1816.5172 1-4 EEL = 24409.8419 VDWAALS = 30169.0522 EELEC = -312365.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 182962.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195613.6906 EKtot = 49787.7077 EPtot = -245401.3982 BOND = 1394.5870 ANGLE = 3705.8666 DIHED = 5416.6387 1-4 NB = 1790.7676 1-4 EEL = 24358.0794 VDWAALS = 29902.1584 EELEC = -311969.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 182963.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195615.6595 EKtot = 50102.5715 EPtot = -245718.2310 BOND = 1409.0716 ANGLE = 3674.9249 DIHED = 5478.5839 1-4 NB = 1805.7757 1-4 EEL = 24423.6339 VDWAALS = 30080.6137 EELEC = -312590.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 182964.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195614.3278 EKtot = 49806.1746 EPtot = -245420.5024 BOND = 1417.8387 ANGLE = 3736.3728 DIHED = 5367.1063 1-4 NB = 1835.6546 1-4 EEL = 24352.6203 VDWAALS = 29938.7621 EELEC = -312068.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 182965.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195612.7730 EKtot = 49837.8014 EPtot = -245450.5745 BOND = 1344.5422 ANGLE = 3752.5035 DIHED = 5350.7338 1-4 NB = 1799.0341 1-4 EEL = 24382.0850 VDWAALS = 30129.2731 EELEC = -312208.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 182966.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195613.7330 EKtot = 49750.8031 EPtot = -245364.5361 BOND = 1368.9646 ANGLE = 3666.0829 DIHED = 5455.8838 1-4 NB = 1812.7859 1-4 EEL = 24403.3507 VDWAALS = 29769.8760 EELEC = -311841.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 182967.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195613.7397 EKtot = 49779.8610 EPtot = -245393.6007 BOND = 1368.9340 ANGLE = 3705.4793 DIHED = 5366.3533 1-4 NB = 1797.9512 1-4 EEL = 24401.2589 VDWAALS = 29961.5887 EELEC = -311995.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 182968.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195613.7247 EKtot = 49590.9009 EPtot = -245204.6256 BOND = 1430.5735 ANGLE = 3762.5557 DIHED = 5395.1718 1-4 NB = 1764.7814 1-4 EEL = 24416.2376 VDWAALS = 29826.9067 EELEC = -311800.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 182969.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195614.1102 EKtot = 49639.3325 EPtot = -245253.4427 BOND = 1414.8348 ANGLE = 3732.1173 DIHED = 5381.9857 1-4 NB = 1790.3708 1-4 EEL = 24397.7675 VDWAALS = 29933.2904 EELEC = -311903.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 182970.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195614.2310 EKtot = 49840.0702 EPtot = -245454.3012 BOND = 1379.8824 ANGLE = 3676.6745 DIHED = 5370.5443 1-4 NB = 1801.0697 1-4 EEL = 24441.7054 VDWAALS = 29560.8258 EELEC = -311685.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 182971.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195613.3484 EKtot = 49714.1026 EPtot = -245327.4509 BOND = 1378.9187 ANGLE = 3753.3587 DIHED = 5377.0399 1-4 NB = 1777.2622 1-4 EEL = 24398.9358 VDWAALS = 29736.4322 EELEC = -311749.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 182972.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195614.9409 EKtot = 50079.6859 EPtot = -245694.6268 BOND = 1383.2381 ANGLE = 3660.2041 DIHED = 5396.2464 1-4 NB = 1835.6399 1-4 EEL = 24389.7806 VDWAALS = 29970.4295 EELEC = -312330.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 182973.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195613.6489 EKtot = 49848.0859 EPtot = -245461.7348 BOND = 1431.8025 ANGLE = 3639.9260 DIHED = 5374.5289 1-4 NB = 1802.1981 1-4 EEL = 24360.7883 VDWAALS = 30113.1864 EELEC = -312184.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 182974.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195615.2361 EKtot = 49892.3314 EPtot = -245507.5675 BOND = 1378.1343 ANGLE = 3728.2734 DIHED = 5426.3590 1-4 NB = 1807.3525 1-4 EEL = 24369.4534 VDWAALS = 30298.2683 EELEC = -312515.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 182975.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195612.7311 EKtot = 50045.7645 EPtot = -245658.4956 BOND = 1403.1173 ANGLE = 3855.7686 DIHED = 5422.4501 1-4 NB = 1795.2815 1-4 EEL = 24320.5260 VDWAALS = 30049.4078 EELEC = -312505.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 182976.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195614.1847 EKtot = 49943.7210 EPtot = -245557.9057 BOND = 1417.2371 ANGLE = 3734.3547 DIHED = 5414.7533 1-4 NB = 1780.4920 1-4 EEL = 24442.5765 VDWAALS = 29990.4846 EELEC = -312337.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 182977.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195615.8936 EKtot = 49999.4839 EPtot = -245615.3775 BOND = 1382.8906 ANGLE = 3700.0159 DIHED = 5401.8619 1-4 NB = 1808.0824 1-4 EEL = 24375.6089 VDWAALS = 29814.2694 EELEC = -312098.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 182978.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195614.5267 EKtot = 49906.7720 EPtot = -245521.2987 BOND = 1389.0143 ANGLE = 3676.7545 DIHED = 5380.2074 1-4 NB = 1798.6814 1-4 EEL = 24437.4034 VDWAALS = 29602.8035 EELEC = -311806.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 182979.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195614.8783 EKtot = 49956.3616 EPtot = -245571.2399 BOND = 1379.9816 ANGLE = 3730.8151 DIHED = 5382.0793 1-4 NB = 1792.2306 1-4 EEL = 24377.8936 VDWAALS = 29574.7480 EELEC = -311808.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 182980.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195612.7684 EKtot = 49837.8354 EPtot = -245450.6038 BOND = 1402.4476 ANGLE = 3741.3535 DIHED = 5395.7141 1-4 NB = 1782.1695 1-4 EEL = 24430.4620 VDWAALS = 30229.4106 EELEC = -312432.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 182981.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195613.2467 EKtot = 49772.3491 EPtot = -245385.5957 BOND = 1423.4298 ANGLE = 3779.5467 DIHED = 5385.9969 1-4 NB = 1795.9868 1-4 EEL = 24455.2423 VDWAALS = 29994.6528 EELEC = -312220.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 182982.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195613.0949 EKtot = 49801.2360 EPtot = -245414.3309 BOND = 1388.2238 ANGLE = 3737.1961 DIHED = 5372.3827 1-4 NB = 1786.8890 1-4 EEL = 24402.6328 VDWAALS = 29614.0055 EELEC = -311715.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 182983.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195615.5842 EKtot = 49919.2937 EPtot = -245534.8779 BOND = 1397.6058 ANGLE = 3747.6373 DIHED = 5362.9048 1-4 NB = 1778.8933 1-4 EEL = 24403.3709 VDWAALS = 29943.1809 EELEC = -312168.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 182984.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195615.0368 EKtot = 49958.0274 EPtot = -245573.0642 BOND = 1411.7918 ANGLE = 3716.2907 DIHED = 5396.8880 1-4 NB = 1789.8635 1-4 EEL = 24384.9638 VDWAALS = 29970.0883 EELEC = -312242.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 182985.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195614.1856 EKtot = 49856.8781 EPtot = -245471.0637 BOND = 1381.1176 ANGLE = 3668.0432 DIHED = 5426.5339 1-4 NB = 1802.1128 1-4 EEL = 24435.8503 VDWAALS = 29598.1129 EELEC = -311782.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 182986.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195612.2438 EKtot = 49781.1747 EPtot = -245393.4184 BOND = 1400.2015 ANGLE = 3720.7491 DIHED = 5402.9896 1-4 NB = 1803.2315 1-4 EEL = 24400.1737 VDWAALS = 29759.9600 EELEC = -311880.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 182987.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195611.9047 EKtot = 49784.4887 EPtot = -245396.3934 BOND = 1402.8925 ANGLE = 3759.4923 DIHED = 5381.2884 1-4 NB = 1792.1647 1-4 EEL = 24449.3853 VDWAALS = 29790.7674 EELEC = -311972.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 182988.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195614.2893 EKtot = 49746.5033 EPtot = -245360.7926 BOND = 1345.7487 ANGLE = 3796.3865 DIHED = 5438.6039 1-4 NB = 1792.7438 1-4 EEL = 24428.8778 VDWAALS = 29770.4470 EELEC = -311933.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 182989.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195614.1649 EKtot = 49869.6942 EPtot = -245483.8591 BOND = 1355.0190 ANGLE = 3762.7738 DIHED = 5385.2233 1-4 NB = 1808.5857 1-4 EEL = 24362.5059 VDWAALS = 30076.9653 EELEC = -312234.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 182990.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195614.5831 EKtot = 49821.6712 EPtot = -245436.2543 BOND = 1390.3456 ANGLE = 3767.4223 DIHED = 5399.0685 1-4 NB = 1794.5515 1-4 EEL = 24379.8523 VDWAALS = 30393.7186 EELEC = -312561.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 182991.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195613.2562 EKtot = 49977.7173 EPtot = -245590.9735 BOND = 1387.3259 ANGLE = 3785.4927 DIHED = 5346.7052 1-4 NB = 1790.6483 1-4 EEL = 24456.4169 VDWAALS = 29784.6566 EELEC = -312142.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 182992.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195613.4787 EKtot = 49952.1896 EPtot = -245565.6683 BOND = 1392.4207 ANGLE = 3763.6802 DIHED = 5395.0366 1-4 NB = 1778.0140 1-4 EEL = 24399.0478 VDWAALS = 30129.2404 EELEC = -312423.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 182993.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195611.4123 EKtot = 49811.0281 EPtot = -245422.4403 BOND = 1451.6115 ANGLE = 3785.8060 DIHED = 5376.8059 1-4 NB = 1779.5564 1-4 EEL = 24361.3392 VDWAALS = 29709.0850 EELEC = -311886.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 182994.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195613.9454 EKtot = 49966.5619 EPtot = -245580.5073 BOND = 1351.6880 ANGLE = 3757.9831 DIHED = 5368.3373 1-4 NB = 1786.3161 1-4 EEL = 24436.7995 VDWAALS = 30191.8772 EELEC = -312473.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 182995.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195614.2046 EKtot = 49738.1028 EPtot = -245352.3074 BOND = 1372.3308 ANGLE = 3703.3875 DIHED = 5385.6262 1-4 NB = 1795.4949 1-4 EEL = 24419.1833 VDWAALS = 29908.9147 EELEC = -311937.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 182996.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195613.7063 EKtot = 49946.9251 EPtot = -245560.6313 BOND = 1371.0963 ANGLE = 3772.3688 DIHED = 5382.4929 1-4 NB = 1825.3092 1-4 EEL = 24353.0494 VDWAALS = 29687.2792 EELEC = -311952.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 182997.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195613.4025 EKtot = 50068.2206 EPtot = -245681.6231 BOND = 1413.2384 ANGLE = 3682.2824 DIHED = 5354.9466 1-4 NB = 1836.5882 1-4 EEL = 24438.4712 VDWAALS = 29949.9884 EELEC = -312357.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 182998.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195613.3270 EKtot = 50002.1803 EPtot = -245615.5073 BOND = 1414.4203 ANGLE = 3709.0335 DIHED = 5389.2101 1-4 NB = 1775.8698 1-4 EEL = 24416.5341 VDWAALS = 29989.9606 EELEC = -312310.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 182999.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195613.3365 EKtot = 50008.9825 EPtot = -245622.3190 BOND = 1382.3657 ANGLE = 3744.9550 DIHED = 5363.9201 1-4 NB = 1784.9690 1-4 EEL = 24407.9726 VDWAALS = 29897.3808 EELEC = -312203.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 183000.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195615.2491 EKtot = 49974.3629 EPtot = -245589.6120 BOND = 1408.5992 ANGLE = 3739.5490 DIHED = 5388.7811 1-4 NB = 1772.0888 1-4 EEL = 24446.9277 VDWAALS = 29894.4952 EELEC = -312240.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 183001.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195613.5487 EKtot = 49855.1033 EPtot = -245468.6520 BOND = 1437.2294 ANGLE = 3690.0902 DIHED = 5378.6625 1-4 NB = 1764.5712 1-4 EEL = 24408.3679 VDWAALS = 30300.1483 EELEC = -312447.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 183002.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195614.1720 EKtot = 49754.7028 EPtot = -245368.8748 BOND = 1448.7279 ANGLE = 3735.7070 DIHED = 5364.5884 1-4 NB = 1771.5057 1-4 EEL = 24346.9984 VDWAALS = 29478.6022 EELEC = -311515.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 183003.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195614.0893 EKtot = 49907.5823 EPtot = -245521.6716 BOND = 1425.7433 ANGLE = 3723.8969 DIHED = 5431.9648 1-4 NB = 1790.0942 1-4 EEL = 24458.7549 VDWAALS = 30035.9263 EELEC = -312388.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 183004.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195615.0813 EKtot = 50042.7704 EPtot = -245657.8517 BOND = 1388.0436 ANGLE = 3827.9765 DIHED = 5373.5257 1-4 NB = 1743.6603 1-4 EEL = 24343.7265 VDWAALS = 29881.2637 EELEC = -312216.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 183005.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195614.9035 EKtot = 50052.5628 EPtot = -245667.4663 BOND = 1387.8531 ANGLE = 3808.1527 DIHED = 5399.8823 1-4 NB = 1792.6620 1-4 EEL = 24378.8387 VDWAALS = 30011.1945 EELEC = -312446.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 183006.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195613.7147 EKtot = 49922.6826 EPtot = -245536.3973 BOND = 1419.1923 ANGLE = 3791.0649 DIHED = 5455.6428 1-4 NB = 1775.4730 1-4 EEL = 24425.3948 VDWAALS = 29711.0221 EELEC = -312114.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 183007.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195615.3759 EKtot = 49865.9231 EPtot = -245481.2989 BOND = 1371.2298 ANGLE = 3708.6811 DIHED = 5398.5715 1-4 NB = 1786.9966 1-4 EEL = 24428.4546 VDWAALS = 30284.8097 EELEC = -312460.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 183008.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195613.6493 EKtot = 49968.4713 EPtot = -245582.1205 BOND = 1428.4027 ANGLE = 3698.5244 DIHED = 5445.9563 1-4 NB = 1776.3924 1-4 EEL = 24402.8205 VDWAALS = 29581.1459 EELEC = -311915.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 183009.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195614.6598 EKtot = 50160.6753 EPtot = -245775.3351 BOND = 1409.1749 ANGLE = 3703.9294 DIHED = 5388.3431 1-4 NB = 1800.7542 1-4 EEL = 24426.4615 VDWAALS = 30170.3341 EELEC = -312674.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 183010.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195615.2958 EKtot = 50165.4128 EPtot = -245780.7086 BOND = 1407.0491 ANGLE = 3709.7788 DIHED = 5370.8791 1-4 NB = 1789.6002 1-4 EEL = 24443.5781 VDWAALS = 29839.4667 EELEC = -312341.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 183011.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -195615.0117 EKtot = 50153.8937 EPtot = -245768.9054 BOND = 1398.0486 ANGLE = 3622.5340 DIHED = 5363.6097 1-4 NB = 1773.8412 1-4 EEL = 24449.2503 VDWAALS = 29658.3369 EELEC = -312034.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 183012.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195614.4394 EKtot = 49783.1424 EPtot = -245397.5818 BOND = 1397.3838 ANGLE = 3731.6253 DIHED = 5359.9789 1-4 NB = 1778.5645 1-4 EEL = 24371.0065 VDWAALS = 29820.0055 EELEC = -311856.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 183013.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195613.9808 EKtot = 49716.0042 EPtot = -245329.9851 BOND = 1414.9388 ANGLE = 3713.1741 DIHED = 5368.4053 1-4 NB = 1787.9756 1-4 EEL = 24457.8903 VDWAALS = 30128.3708 EELEC = -312200.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 183014.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195615.7873 EKtot = 50181.6436 EPtot = -245797.4309 BOND = 1369.6524 ANGLE = 3742.7198 DIHED = 5393.0846 1-4 NB = 1806.3709 1-4 EEL = 24389.5804 VDWAALS = 29655.3587 EELEC = -312154.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 183015.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195615.3570 EKtot = 50020.3991 EPtot = -245635.7562 BOND = 1419.1941 ANGLE = 3710.2638 DIHED = 5380.4525 1-4 NB = 1796.1855 1-4 EEL = 24418.3068 VDWAALS = 29950.1170 EELEC = -312310.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 183016.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195614.5464 EKtot = 50034.8923 EPtot = -245649.4387 BOND = 1397.9718 ANGLE = 3722.9720 DIHED = 5371.1450 1-4 NB = 1784.7491 1-4 EEL = 24435.5680 VDWAALS = 29830.7141 EELEC = -312192.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 183017.000 TEMP(K) = 304.46 PRESS = 0.0 Etot = -195614.6933 EKtot = 50204.6180 EPtot = -245819.3112 BOND = 1418.4280 ANGLE = 3704.8899 DIHED = 5394.4486 1-4 NB = 1772.1904 1-4 EEL = 24467.7912 VDWAALS = 29660.4028 EELEC = -312237.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 183018.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195612.9765 EKtot = 49919.8003 EPtot = -245532.7768 BOND = 1401.6045 ANGLE = 3694.3828 DIHED = 5379.4419 1-4 NB = 1787.9131 1-4 EEL = 24414.0475 VDWAALS = 29986.5816 EELEC = -312196.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 183019.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195613.4153 EKtot = 49976.4841 EPtot = -245589.8994 BOND = 1403.6566 ANGLE = 3779.0417 DIHED = 5429.3658 1-4 NB = 1804.4124 1-4 EEL = 24399.5772 VDWAALS = 29944.7812 EELEC = -312350.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 183020.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195614.5617 EKtot = 49692.3695 EPtot = -245306.9312 BOND = 1410.6354 ANGLE = 3749.4785 DIHED = 5416.1087 1-4 NB = 1813.9974 1-4 EEL = 24448.7959 VDWAALS = 29769.0034 EELEC = -311914.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 183021.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195613.8260 EKtot = 49805.0115 EPtot = -245418.8374 BOND = 1404.4613 ANGLE = 3731.2234 DIHED = 5378.6407 1-4 NB = 1805.8803 1-4 EEL = 24483.0368 VDWAALS = 29622.8603 EELEC = -311844.9403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 183022.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195613.8196 EKtot = 49980.4798 EPtot = -245594.2993 BOND = 1454.0732 ANGLE = 3709.1405 DIHED = 5430.3653 1-4 NB = 1755.5379 1-4 EEL = 24368.2344 VDWAALS = 29770.7774 EELEC = -312082.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 183023.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195615.1270 EKtot = 49877.0220 EPtot = -245492.1490 BOND = 1367.3458 ANGLE = 3693.5480 DIHED = 5413.5495 1-4 NB = 1790.0096 1-4 EEL = 24424.6149 VDWAALS = 30225.2960 EELEC = -312406.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 183024.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195613.5962 EKtot = 49920.0562 EPtot = -245533.6524 BOND = 1377.5093 ANGLE = 3795.1675 DIHED = 5365.8454 1-4 NB = 1794.2385 1-4 EEL = 24326.6127 VDWAALS = 30121.9721 EELEC = -312314.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 183025.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195613.5930 EKtot = 49848.0635 EPtot = -245461.6565 BOND = 1432.8738 ANGLE = 3726.0764 DIHED = 5454.4380 1-4 NB = 1752.1946 1-4 EEL = 24337.5856 VDWAALS = 29952.2354 EELEC = -312117.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 183026.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195614.1848 EKtot = 49897.6565 EPtot = -245511.8412 BOND = 1433.0320 ANGLE = 3758.0709 DIHED = 5420.1522 1-4 NB = 1797.0109 1-4 EEL = 24383.0398 VDWAALS = 29669.4876 EELEC = -311972.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 183027.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195613.9962 EKtot = 49734.4732 EPtot = -245348.4694 BOND = 1437.9507 ANGLE = 3740.5067 DIHED = 5374.8504 1-4 NB = 1765.5852 1-4 EEL = 24340.6933 VDWAALS = 29697.0636 EELEC = -311705.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 183028.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195613.8367 EKtot = 49909.6021 EPtot = -245523.4388 BOND = 1397.0592 ANGLE = 3654.3592 DIHED = 5362.0575 1-4 NB = 1772.7058 1-4 EEL = 24364.8459 VDWAALS = 29827.4926 EELEC = -311901.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 183029.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195612.9556 EKtot = 50078.5203 EPtot = -245691.4759 BOND = 1385.7373 ANGLE = 3710.5016 DIHED = 5405.5442 1-4 NB = 1778.2684 1-4 EEL = 24407.6848 VDWAALS = 29612.0384 EELEC = -311991.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 183030.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195613.9184 EKtot = 50038.2710 EPtot = -245652.1894 BOND = 1397.4641 ANGLE = 3704.4868 DIHED = 5414.8982 1-4 NB = 1770.8500 1-4 EEL = 24353.9666 VDWAALS = 29626.5668 EELEC = -311920.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 183031.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195615.4295 EKtot = 49905.5469 EPtot = -245520.9764 BOND = 1341.1001 ANGLE = 3668.0602 DIHED = 5387.7307 1-4 NB = 1814.0533 1-4 EEL = 24341.5902 VDWAALS = 29646.5920 EELEC = -311720.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 183032.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195615.0227 EKtot = 50071.7039 EPtot = -245686.7266 BOND = 1425.7646 ANGLE = 3658.3622 DIHED = 5405.3154 1-4 NB = 1799.8772 1-4 EEL = 24387.7889 VDWAALS = 29603.6628 EELEC = -311967.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 183033.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195613.2698 EKtot = 49721.4412 EPtot = -245334.7110 BOND = 1423.6930 ANGLE = 3759.1610 DIHED = 5391.4159 1-4 NB = 1777.7761 1-4 EEL = 24436.2668 VDWAALS = 29722.4900 EELEC = -311845.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 183034.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195614.9963 EKtot = 49858.2372 EPtot = -245473.2334 BOND = 1437.1514 ANGLE = 3599.1304 DIHED = 5392.1628 1-4 NB = 1802.4556 1-4 EEL = 24430.9187 VDWAALS = 30023.6832 EELEC = -312158.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 183035.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195615.3939 EKtot = 49866.1929 EPtot = -245481.5868 BOND = 1444.5743 ANGLE = 3685.6853 DIHED = 5382.4686 1-4 NB = 1816.1098 1-4 EEL = 24378.9441 VDWAALS = 29408.0905 EELEC = -311597.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 183036.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195614.5459 EKtot = 49846.4919 EPtot = -245461.0378 BOND = 1379.7557 ANGLE = 3686.7072 DIHED = 5394.3378 1-4 NB = 1806.7888 1-4 EEL = 24438.8760 VDWAALS = 29543.4318 EELEC = -311710.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 183037.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195613.5295 EKtot = 49776.6994 EPtot = -245390.2288 BOND = 1398.0002 ANGLE = 3777.0957 DIHED = 5369.2678 1-4 NB = 1777.3390 1-4 EEL = 24447.8502 VDWAALS = 30054.8982 EELEC = -312214.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 183038.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195614.4879 EKtot = 49922.5907 EPtot = -245537.0786 BOND = 1383.3523 ANGLE = 3769.9244 DIHED = 5362.5288 1-4 NB = 1782.1498 1-4 EEL = 24398.7339 VDWAALS = 29664.3411 EELEC = -311898.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 183039.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195615.2191 EKtot = 49761.5822 EPtot = -245376.8013 BOND = 1351.4602 ANGLE = 3827.9988 DIHED = 5308.6941 1-4 NB = 1822.0450 1-4 EEL = 24424.2722 VDWAALS = 29608.9204 EELEC = -311720.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 183040.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195612.2268 EKtot = 49646.3553 EPtot = -245258.5821 BOND = 1433.1280 ANGLE = 3708.2329 DIHED = 5412.5300 1-4 NB = 1811.7525 1-4 EEL = 24414.8618 VDWAALS = 29834.0401 EELEC = -311873.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 183041.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195613.2780 EKtot = 49897.3263 EPtot = -245510.6042 BOND = 1390.3585 ANGLE = 3775.7558 DIHED = 5366.1818 1-4 NB = 1798.9795 1-4 EEL = 24351.3410 VDWAALS = 30062.6667 EELEC = -312255.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 183042.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195615.2720 EKtot = 49913.7913 EPtot = -245529.0632 BOND = 1442.6685 ANGLE = 3646.9264 DIHED = 5318.4040 1-4 NB = 1794.9108 1-4 EEL = 24463.1397 VDWAALS = 29806.0117 EELEC = -312001.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 183043.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195614.0452 EKtot = 49741.5355 EPtot = -245355.5807 BOND = 1354.7341 ANGLE = 3692.4476 DIHED = 5424.4943 1-4 NB = 1820.1345 1-4 EEL = 24442.2107 VDWAALS = 30321.3206 EELEC = -312410.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 183044.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195613.7835 EKtot = 49925.7332 EPtot = -245539.5167 BOND = 1420.1202 ANGLE = 3692.3824 DIHED = 5404.3744 1-4 NB = 1774.8193 1-4 EEL = 24406.2080 VDWAALS = 29904.9841 EELEC = -312142.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 183045.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195613.8455 EKtot = 49609.1864 EPtot = -245223.0319 BOND = 1423.6471 ANGLE = 3760.7457 DIHED = 5409.4582 1-4 NB = 1781.2546 1-4 EEL = 24452.6781 VDWAALS = 30250.0903 EELEC = -312300.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 183046.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195613.2648 EKtot = 49678.1534 EPtot = -245291.4182 BOND = 1345.4025 ANGLE = 3734.6825 DIHED = 5385.0661 1-4 NB = 1773.6222 1-4 EEL = 24435.6716 VDWAALS = 29493.6195 EELEC = -311459.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 183047.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195612.2733 EKtot = 49737.9473 EPtot = -245350.2206 BOND = 1377.0028 ANGLE = 3737.9893 DIHED = 5422.0286 1-4 NB = 1783.2092 1-4 EEL = 24380.9326 VDWAALS = 29617.0153 EELEC = -311668.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 183048.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195614.7404 EKtot = 49947.7213 EPtot = -245562.4617 BOND = 1346.5020 ANGLE = 3614.3225 DIHED = 5416.4406 1-4 NB = 1821.1900 1-4 EEL = 24453.7388 VDWAALS = 29797.0501 EELEC = -312011.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 183049.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195612.5897 EKtot = 49831.1148 EPtot = -245443.7045 BOND = 1427.3428 ANGLE = 3752.7567 DIHED = 5425.8386 1-4 NB = 1745.1991 1-4 EEL = 24334.2851 VDWAALS = 29835.1934 EELEC = -311964.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 183050.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195614.1429 EKtot = 49753.6787 EPtot = -245367.8216 BOND = 1381.7443 ANGLE = 3688.0330 DIHED = 5423.8929 1-4 NB = 1817.3957 1-4 EEL = 24461.1485 VDWAALS = 30207.8563 EELEC = -312347.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 183050.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195614.2117 EKtot = 49877.4883 EPtot = -245491.6999 BOND = 1396.3019 ANGLE = 3710.3842 DIHED = 5389.4364 1-4 NB = 1790.4940 1-4 EEL = 24372.2742 VDWAALS = 29905.2102 EELEC = -312055.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 183050.000 TEMP(K) = 0.86 PRESS = 0.0 Etot = 0.9181 EKtot = 141.1238 EPtot = 141.4364 BOND = 31.0855 ANGLE = 47.8891 DIHED = 25.9916 1-4 NB = 17.6637 1-4 EEL = 44.6632 VDWAALS = 242.4580 EELEC = 311.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 0.9827 Ewald error estimate: 0.6084E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7448.02 35.20 | Nonbond 13201.35 62.40 | Bond 3.24 0.02 | Angle 30.75 0.15 | Dihedral 121.22 0.57 | Shake 114.23 0.54 | RunMD 237.83 1.12 | Other 0.99 0.00 | ------------------------------ | Total 21157.63 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 483.82 2.29 | Build List 572.13 2.70 | --------------------------------- | Total 1055.95 4.99 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7345.24 34.72 | Exclude Masked 155.79 0.74 | Other 756.76 3.58 | --------------------------------- | Total 8257.79 39.03 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 223.05 1.05 | Grid Charges 194.09 0.92 | Scalar Sum 966.69 4.57 | Gradient Sum 288.99 1.37 | FFT 2181.21 10.31 | --------------------------------- | Total 3854.03 18.22 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.57 0.13 | Image Reassign 6.53 0.03 | FFT Reassign 0.04 0.00 | ------------------------------------ | Total 33.14 0.16 | Master Setup CPU time: 0.69 seconds | Master NonSetup CPU time: 22187.27 seconds | Master Total CPU time: 22187.96 seconds 6.16 hours | Master Setup wall time: 0 seconds | Master NonSetup wall time: 22310 seconds | Master Total wall time: 22310 seconds 6.20 hours