------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/01/2009 at 11:39:31 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod285.out | INPCRD: 121_1XCK_chainA_apo_prod284.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod285.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod285.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 =280400.000 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) = 280401.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195527.1013 EKtot = 49962.7074 EPtot = -245489.8087 BOND = 1419.4502 ANGLE = 3690.3183 DIHED = 5382.9768 1-4 NB = 1761.7721 1-4 EEL = 24364.5769 VDWAALS = 29977.4782 EELEC = -312086.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 280402.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195525.9870 EKtot = 49711.7361 EPtot = -245237.7232 BOND = 1438.2814 ANGLE = 3708.6733 DIHED = 5401.1721 1-4 NB = 1756.2513 1-4 EEL = 24315.6053 VDWAALS = 30041.5651 EELEC = -311899.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 280403.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195525.9583 EKtot = 49694.9624 EPtot = -245220.9206 BOND = 1402.8445 ANGLE = 3662.4228 DIHED = 5411.1002 1-4 NB = 1776.0979 1-4 EEL = 24425.4058 VDWAALS = 29951.5954 EELEC = -311850.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 280404.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195527.3647 EKtot = 49787.6931 EPtot = -245315.0578 BOND = 1372.9676 ANGLE = 3675.1006 DIHED = 5381.7005 1-4 NB = 1774.6240 1-4 EEL = 24405.4388 VDWAALS = 30051.0826 EELEC = -311975.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 280405.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195526.4925 EKtot = 49977.8273 EPtot = -245504.3198 BOND = 1394.7991 ANGLE = 3721.6238 DIHED = 5374.4569 1-4 NB = 1790.1429 1-4 EEL = 24473.4511 VDWAALS = 29823.2530 EELEC = -312082.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 280406.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195526.4065 EKtot = 49770.2673 EPtot = -245296.6737 BOND = 1385.6575 ANGLE = 3645.5321 DIHED = 5394.2966 1-4 NB = 1775.2911 1-4 EEL = 24370.5681 VDWAALS = 30057.7319 EELEC = -311925.7511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 280407.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195527.1286 EKtot = 49987.9409 EPtot = -245515.0695 BOND = 1401.1682 ANGLE = 3651.1210 DIHED = 5365.3951 1-4 NB = 1780.3349 1-4 EEL = 24419.8636 VDWAALS = 30100.2281 EELEC = -312233.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 280408.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195525.6263 EKtot = 49960.5294 EPtot = -245486.1557 BOND = 1376.1208 ANGLE = 3640.7069 DIHED = 5346.4070 1-4 NB = 1779.1067 1-4 EEL = 24392.0713 VDWAALS = 29606.2912 EELEC = -311626.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 280409.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195526.3101 EKtot = 50096.4009 EPtot = -245622.7110 BOND = 1423.6804 ANGLE = 3692.5609 DIHED = 5377.7536 1-4 NB = 1783.1037 1-4 EEL = 24334.9521 VDWAALS = 29895.9727 EELEC = -312130.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 280410.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195526.0984 EKtot = 49778.7907 EPtot = -245304.8891 BOND = 1405.9223 ANGLE = 3731.0180 DIHED = 5432.4962 1-4 NB = 1815.4790 1-4 EEL = 24384.7965 VDWAALS = 29938.2451 EELEC = -312012.8462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 280411.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195525.9825 EKtot = 49927.3654 EPtot = -245453.3479 BOND = 1374.0816 ANGLE = 3700.9189 DIHED = 5432.1942 1-4 NB = 1770.2440 1-4 EEL = 24439.6365 VDWAALS = 29740.4931 EELEC = -311910.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 280412.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195525.0062 EKtot = 49859.4036 EPtot = -245384.4098 BOND = 1449.4648 ANGLE = 3712.9105 DIHED = 5368.0777 1-4 NB = 1797.5111 1-4 EEL = 24390.1065 VDWAALS = 29643.9639 EELEC = -311746.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 280413.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195526.4890 EKtot = 50136.4967 EPtot = -245662.9856 BOND = 1423.3677 ANGLE = 3703.6719 DIHED = 5404.3453 1-4 NB = 1759.2364 1-4 EEL = 24424.3014 VDWAALS = 30287.3198 EELEC = -312665.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 280414.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195527.1193 EKtot = 49850.9278 EPtot = -245378.0471 BOND = 1424.2463 ANGLE = 3686.1118 DIHED = 5407.5679 1-4 NB = 1774.2526 1-4 EEL = 24378.4071 VDWAALS = 29934.8789 EELEC = -311983.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 280415.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195526.0400 EKtot = 49811.3397 EPtot = -245337.3797 BOND = 1398.6690 ANGLE = 3699.6077 DIHED = 5412.8329 1-4 NB = 1772.5181 1-4 EEL = 24381.7202 VDWAALS = 29582.0068 EELEC = -311584.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 280416.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195526.5461 EKtot = 49849.6666 EPtot = -245376.2127 BOND = 1390.2940 ANGLE = 3718.2091 DIHED = 5398.1236 1-4 NB = 1793.8035 1-4 EEL = 24427.1358 VDWAALS = 29897.8588 EELEC = -312001.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 280417.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195526.1666 EKtot = 49901.4497 EPtot = -245427.6163 BOND = 1393.2424 ANGLE = 3670.3452 DIHED = 5388.6557 1-4 NB = 1785.9127 1-4 EEL = 24402.9435 VDWAALS = 29535.5097 EELEC = -311604.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 280418.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195525.7718 EKtot = 49951.5735 EPtot = -245477.3453 BOND = 1335.6248 ANGLE = 3740.6731 DIHED = 5386.7450 1-4 NB = 1787.7469 1-4 EEL = 24429.5478 VDWAALS = 30097.2763 EELEC = -312254.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 280419.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195524.7950 EKtot = 49769.9695 EPtot = -245294.7645 BOND = 1379.3467 ANGLE = 3729.5620 DIHED = 5400.8531 1-4 NB = 1797.6570 1-4 EEL = 24435.3388 VDWAALS = 29820.0409 EELEC = -311857.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 280420.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195525.2633 EKtot = 49918.4728 EPtot = -245443.7360 BOND = 1435.5179 ANGLE = 3678.0537 DIHED = 5393.8944 1-4 NB = 1731.2620 1-4 EEL = 24412.7590 VDWAALS = 30080.9498 EELEC = -312176.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 280421.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195525.4558 EKtot = 49770.2738 EPtot = -245295.7296 BOND = 1391.8071 ANGLE = 3720.6089 DIHED = 5432.1062 1-4 NB = 1771.4242 1-4 EEL = 24387.5415 VDWAALS = 30363.0518 EELEC = -312362.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 280422.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195526.1018 EKtot = 49650.7075 EPtot = -245176.8093 BOND = 1340.1732 ANGLE = 3650.4509 DIHED = 5389.7238 1-4 NB = 1785.7741 1-4 EEL = 24464.1816 VDWAALS = 29620.8058 EELEC = -311427.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 280423.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195526.3427 EKtot = 50090.8437 EPtot = -245617.1864 BOND = 1329.7021 ANGLE = 3749.9596 DIHED = 5396.7842 1-4 NB = 1803.5172 1-4 EEL = 24392.4716 VDWAALS = 29464.0595 EELEC = -311753.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 280424.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195526.3036 EKtot = 50137.6758 EPtot = -245663.9794 BOND = 1385.2730 ANGLE = 3650.2878 DIHED = 5381.4009 1-4 NB = 1800.7276 1-4 EEL = 24431.5694 VDWAALS = 30214.6058 EELEC = -312527.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 280425.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195524.3096 EKtot = 49880.9788 EPtot = -245405.2884 BOND = 1402.1009 ANGLE = 3690.1842 DIHED = 5382.3723 1-4 NB = 1763.3440 1-4 EEL = 24416.2165 VDWAALS = 30089.9847 EELEC = -312149.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 280426.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195524.8804 EKtot = 49733.3822 EPtot = -245258.2626 BOND = 1475.3014 ANGLE = 3619.4194 DIHED = 5353.5795 1-4 NB = 1789.5138 1-4 EEL = 24423.4588 VDWAALS = 30151.2686 EELEC = -312070.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 280427.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -195525.1255 EKtot = 49607.4109 EPtot = -245132.5364 BOND = 1453.9121 ANGLE = 3692.5546 DIHED = 5395.7377 1-4 NB = 1761.7231 1-4 EEL = 24392.8589 VDWAALS = 29953.6650 EELEC = -311782.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 280428.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195524.9885 EKtot = 50146.7845 EPtot = -245671.7730 BOND = 1408.6870 ANGLE = 3633.8886 DIHED = 5372.5504 1-4 NB = 1785.8305 1-4 EEL = 24396.8957 VDWAALS = 29891.7872 EELEC = -312161.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 280429.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195525.8036 EKtot = 49855.6395 EPtot = -245381.4431 BOND = 1357.8207 ANGLE = 3717.6887 DIHED = 5425.1305 1-4 NB = 1748.3800 1-4 EEL = 24447.0040 VDWAALS = 29773.3699 EELEC = -311850.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 280430.000 TEMP(K) = 304.77 PRESS = 0.0 Etot = -195525.2972 EKtot = 50255.4502 EPtot = -245780.7474 BOND = 1333.5653 ANGLE = 3657.7548 DIHED = 5353.2559 1-4 NB = 1791.1695 1-4 EEL = 24381.2141 VDWAALS = 30114.7124 EELEC = -312412.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 280431.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -195525.0510 EKtot = 50173.0585 EPtot = -245698.1094 BOND = 1408.5904 ANGLE = 3765.7872 DIHED = 5350.4369 1-4 NB = 1766.9438 1-4 EEL = 24313.0511 VDWAALS = 30112.8565 EELEC = -312415.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 280432.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195525.5678 EKtot = 49573.9181 EPtot = -245099.4859 BOND = 1424.0384 ANGLE = 3639.7331 DIHED = 5379.6352 1-4 NB = 1771.0753 1-4 EEL = 24351.3844 VDWAALS = 30131.3911 EELEC = -311796.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 280433.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195524.5974 EKtot = 49700.3936 EPtot = -245224.9910 BOND = 1387.8936 ANGLE = 3721.2423 DIHED = 5357.4050 1-4 NB = 1804.4507 1-4 EEL = 24427.6977 VDWAALS = 29885.6443 EELEC = -311809.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 280434.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195525.7865 EKtot = 50090.6621 EPtot = -245616.4485 BOND = 1390.4479 ANGLE = 3695.4306 DIHED = 5391.7866 1-4 NB = 1795.0726 1-4 EEL = 24377.8611 VDWAALS = 29994.3171 EELEC = -312261.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 280435.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195526.6729 EKtot = 49952.7620 EPtot = -245479.4349 BOND = 1371.1604 ANGLE = 3713.1003 DIHED = 5414.2727 1-4 NB = 1803.9160 1-4 EEL = 24474.8323 VDWAALS = 30047.6401 EELEC = -312304.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 280436.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195525.4843 EKtot = 49934.1875 EPtot = -245459.6718 BOND = 1393.9597 ANGLE = 3752.5543 DIHED = 5399.4056 1-4 NB = 1792.0742 1-4 EEL = 24375.6488 VDWAALS = 30071.6233 EELEC = -312244.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 280437.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195525.6256 EKtot = 50065.3539 EPtot = -245590.9795 BOND = 1358.5706 ANGLE = 3753.3675 DIHED = 5414.7280 1-4 NB = 1797.5665 1-4 EEL = 24480.9708 VDWAALS = 30081.8549 EELEC = -312478.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 280438.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195526.5881 EKtot = 49792.5840 EPtot = -245319.1721 BOND = 1407.0036 ANGLE = 3727.7653 DIHED = 5406.8160 1-4 NB = 1769.8259 1-4 EEL = 24397.0773 VDWAALS = 30160.9432 EELEC = -312188.6034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 280439.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195527.0283 EKtot = 50060.0223 EPtot = -245587.0506 BOND = 1429.7241 ANGLE = 3703.7294 DIHED = 5372.0405 1-4 NB = 1791.7826 1-4 EEL = 24373.1072 VDWAALS = 29909.4070 EELEC = -312166.8415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 280440.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195527.0383 EKtot = 50040.6263 EPtot = -245567.6645 BOND = 1366.2649 ANGLE = 3718.6812 DIHED = 5345.0078 1-4 NB = 1788.7398 1-4 EEL = 24480.9648 VDWAALS = 29455.0357 EELEC = -311722.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 280441.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195526.2496 EKtot = 49758.5113 EPtot = -245284.7609 BOND = 1401.8853 ANGLE = 3757.2077 DIHED = 5369.9135 1-4 NB = 1791.7454 1-4 EEL = 24462.4435 VDWAALS = 29923.2855 EELEC = -311991.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 280442.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195526.6077 EKtot = 49959.7592 EPtot = -245486.3669 BOND = 1421.9018 ANGLE = 3716.4361 DIHED = 5414.7930 1-4 NB = 1779.1921 1-4 EEL = 24344.1633 VDWAALS = 29736.2327 EELEC = -311899.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 280443.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195526.1527 EKtot = 50085.0161 EPtot = -245611.1689 BOND = 1369.1015 ANGLE = 3710.5252 DIHED = 5361.9636 1-4 NB = 1782.2269 1-4 EEL = 24460.1430 VDWAALS = 29486.0746 EELEC = -311781.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 280444.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195526.3934 EKtot = 49824.1774 EPtot = -245350.5708 BOND = 1368.6419 ANGLE = 3677.9790 DIHED = 5351.1747 1-4 NB = 1825.6392 1-4 EEL = 24451.7465 VDWAALS = 30147.4942 EELEC = -312173.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 280445.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195525.8967 EKtot = 49733.3733 EPtot = -245259.2700 BOND = 1368.8602 ANGLE = 3742.5964 DIHED = 5374.9193 1-4 NB = 1777.3730 1-4 EEL = 24360.4064 VDWAALS = 29655.8514 EELEC = -311539.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 280446.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195525.5756 EKtot = 49757.7428 EPtot = -245283.3184 BOND = 1416.1199 ANGLE = 3705.8976 DIHED = 5408.2781 1-4 NB = 1758.4601 1-4 EEL = 24418.6576 VDWAALS = 29732.3477 EELEC = -311723.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 280447.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195525.2020 EKtot = 49664.5429 EPtot = -245189.7450 BOND = 1433.4252 ANGLE = 3721.7078 DIHED = 5392.6013 1-4 NB = 1772.8411 1-4 EEL = 24379.3807 VDWAALS = 29932.9664 EELEC = -311822.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 280448.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195525.8451 EKtot = 49951.0255 EPtot = -245476.8706 BOND = 1426.3039 ANGLE = 3725.0018 DIHED = 5394.1961 1-4 NB = 1768.8199 1-4 EEL = 24270.6086 VDWAALS = 29925.4493 EELEC = -311987.2503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 280449.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195525.3733 EKtot = 50047.0623 EPtot = -245572.4356 BOND = 1393.0241 ANGLE = 3699.0306 DIHED = 5427.5288 1-4 NB = 1773.7577 1-4 EEL = 24451.5599 VDWAALS = 30178.5127 EELEC = -312495.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 280450.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.4636 EKtot = 49875.2757 EPtot = -245399.7393 BOND = 1374.3145 ANGLE = 3744.9116 DIHED = 5397.4199 1-4 NB = 1767.8642 1-4 EEL = 24428.5457 VDWAALS = 30031.2686 EELEC = -312144.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 280451.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195525.4459 EKtot = 50074.5771 EPtot = -245600.0229 BOND = 1361.5444 ANGLE = 3682.0881 DIHED = 5427.2321 1-4 NB = 1766.3423 1-4 EEL = 24407.3605 VDWAALS = 30232.8924 EELEC = -312477.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 280452.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195525.0267 EKtot = 50006.7363 EPtot = -245531.7630 BOND = 1394.6707 ANGLE = 3687.3978 DIHED = 5402.0583 1-4 NB = 1803.3066 1-4 EEL = 24433.7161 VDWAALS = 29924.8376 EELEC = -312177.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 280453.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195527.1704 EKtot = 50071.8235 EPtot = -245598.9940 BOND = 1343.7918 ANGLE = 3711.5976 DIHED = 5391.1262 1-4 NB = 1784.2499 1-4 EEL = 24427.7412 VDWAALS = 29956.9990 EELEC = -312214.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 280454.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195525.4670 EKtot = 49793.7361 EPtot = -245319.2031 BOND = 1388.6572 ANGLE = 3708.8881 DIHED = 5392.4296 1-4 NB = 1756.1039 1-4 EEL = 24413.9335 VDWAALS = 30023.8910 EELEC = -312003.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 280455.000 TEMP(K) = 304.74 PRESS = 0.0 Etot = -195526.6630 EKtot = 50250.2131 EPtot = -245776.8761 BOND = 1354.4297 ANGLE = 3706.6486 DIHED = 5395.6869 1-4 NB = 1817.0396 1-4 EEL = 24476.5937 VDWAALS = 29742.5760 EELEC = -312269.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 280456.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195526.0815 EKtot = 49846.3255 EPtot = -245372.4070 BOND = 1393.6853 ANGLE = 3676.1447 DIHED = 5426.2573 1-4 NB = 1775.3951 1-4 EEL = 24437.4716 VDWAALS = 30359.2597 EELEC = -312440.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 280457.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195524.5532 EKtot = 49993.1728 EPtot = -245517.7260 BOND = 1436.2070 ANGLE = 3738.2695 DIHED = 5390.3841 1-4 NB = 1788.8186 1-4 EEL = 24426.6347 VDWAALS = 29647.3896 EELEC = -311945.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 280458.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195525.9365 EKtot = 49907.6765 EPtot = -245433.6131 BOND = 1388.4544 ANGLE = 3800.7354 DIHED = 5397.0839 1-4 NB = 1776.0521 1-4 EEL = 24415.1999 VDWAALS = 29838.5544 EELEC = -312049.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 280459.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195524.6876 EKtot = 49952.6890 EPtot = -245477.3766 BOND = 1378.9924 ANGLE = 3798.3845 DIHED = 5370.3941 1-4 NB = 1749.9526 1-4 EEL = 24396.7670 VDWAALS = 29525.6065 EELEC = -311697.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 280460.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195525.9591 EKtot = 49993.9467 EPtot = -245519.9058 BOND = 1326.1649 ANGLE = 3799.0576 DIHED = 5357.9856 1-4 NB = 1801.7462 1-4 EEL = 24390.9692 VDWAALS = 30183.5194 EELEC = -312379.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 280461.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.4499 EKtot = 49874.6344 EPtot = -245399.0843 BOND = 1447.0613 ANGLE = 3778.5924 DIHED = 5359.5244 1-4 NB = 1766.8579 1-4 EEL = 24432.4494 VDWAALS = 29941.8268 EELEC = -312125.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 280462.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195525.7491 EKtot = 49945.6072 EPtot = -245471.3563 BOND = 1359.7349 ANGLE = 3728.2658 DIHED = 5411.4789 1-4 NB = 1807.9718 1-4 EEL = 24439.8919 VDWAALS = 29986.6746 EELEC = -312205.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 280463.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195525.2841 EKtot = 49866.7675 EPtot = -245392.0516 BOND = 1389.2386 ANGLE = 3763.7562 DIHED = 5381.5089 1-4 NB = 1751.9364 1-4 EEL = 24366.9121 VDWAALS = 29667.8719 EELEC = -311713.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 280464.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195526.3931 EKtot = 50039.2187 EPtot = -245565.6118 BOND = 1400.5741 ANGLE = 3681.9274 DIHED = 5390.4605 1-4 NB = 1790.2137 1-4 EEL = 24462.5239 VDWAALS = 29845.3610 EELEC = -312136.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 280465.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195525.2635 EKtot = 49749.2598 EPtot = -245274.5234 BOND = 1407.0824 ANGLE = 3653.3840 DIHED = 5413.7945 1-4 NB = 1814.6812 1-4 EEL = 24500.2609 VDWAALS = 30001.1067 EELEC = -312064.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 280466.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195526.0642 EKtot = 49908.3620 EPtot = -245434.4262 BOND = 1453.6681 ANGLE = 3667.6128 DIHED = 5420.3205 1-4 NB = 1784.0243 1-4 EEL = 24377.4502 VDWAALS = 29716.4363 EELEC = -311853.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 280467.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195525.6912 EKtot = 49824.0118 EPtot = -245349.7030 BOND = 1395.1019 ANGLE = 3720.4197 DIHED = 5404.1232 1-4 NB = 1788.4719 1-4 EEL = 24397.3750 VDWAALS = 29712.9686 EELEC = -311768.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 280468.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195525.5845 EKtot = 49853.0065 EPtot = -245378.5910 BOND = 1404.4307 ANGLE = 3684.6707 DIHED = 5369.3383 1-4 NB = 1817.9262 1-4 EEL = 24434.6498 VDWAALS = 30052.3944 EELEC = -312142.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 280469.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195526.6854 EKtot = 49743.8953 EPtot = -245270.5807 BOND = 1418.6476 ANGLE = 3711.0177 DIHED = 5424.6100 1-4 NB = 1793.0977 1-4 EEL = 24413.8352 VDWAALS = 30028.1040 EELEC = -312059.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 280470.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195526.3961 EKtot = 50137.2346 EPtot = -245663.6306 BOND = 1406.5310 ANGLE = 3719.2431 DIHED = 5337.3798 1-4 NB = 1792.9197 1-4 EEL = 24453.5432 VDWAALS = 29894.4418 EELEC = -312267.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 280471.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195525.9590 EKtot = 49916.0344 EPtot = -245441.9934 BOND = 1408.1644 ANGLE = 3777.6688 DIHED = 5405.8109 1-4 NB = 1803.9936 1-4 EEL = 24383.3782 VDWAALS = 30179.9544 EELEC = -312400.9637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 280472.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195524.8281 EKtot = 50046.9700 EPtot = -245571.7982 BOND = 1396.8505 ANGLE = 3772.4935 DIHED = 5420.9442 1-4 NB = 1736.5657 1-4 EEL = 24324.3958 VDWAALS = 29737.5577 EELEC = -311960.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 280473.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195525.7026 EKtot = 49608.8557 EPtot = -245134.5583 BOND = 1414.7908 ANGLE = 3640.6035 DIHED = 5388.0967 1-4 NB = 1786.4593 1-4 EEL = 24490.3819 VDWAALS = 29619.4262 EELEC = -311474.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 280474.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195525.9199 EKtot = 49908.6012 EPtot = -245434.5211 BOND = 1428.4027 ANGLE = 3705.6165 DIHED = 5388.3418 1-4 NB = 1774.4471 1-4 EEL = 24385.9017 VDWAALS = 29854.4488 EELEC = -311971.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 280475.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195525.2211 EKtot = 49826.9143 EPtot = -245352.1355 BOND = 1410.7768 ANGLE = 3747.6535 DIHED = 5351.0050 1-4 NB = 1784.6968 1-4 EEL = 24490.2540 VDWAALS = 29810.3189 EELEC = -311946.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 280476.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195524.7550 EKtot = 49713.7097 EPtot = -245238.4648 BOND = 1418.0637 ANGLE = 3695.1004 DIHED = 5432.6271 1-4 NB = 1773.3965 1-4 EEL = 24441.8849 VDWAALS = 29934.8891 EELEC = -311934.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 280477.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195526.1297 EKtot = 50087.7861 EPtot = -245613.9159 BOND = 1404.3922 ANGLE = 3708.3228 DIHED = 5408.9831 1-4 NB = 1800.3711 1-4 EEL = 24440.1747 VDWAALS = 29854.3813 EELEC = -312230.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 280478.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195526.6169 EKtot = 49857.0402 EPtot = -245383.6571 BOND = 1385.9863 ANGLE = 3729.9384 DIHED = 5396.1522 1-4 NB = 1807.4165 1-4 EEL = 24440.7494 VDWAALS = 29914.2705 EELEC = -312058.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 280479.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195525.6199 EKtot = 49840.4764 EPtot = -245366.0963 BOND = 1374.1221 ANGLE = 3709.3767 DIHED = 5361.2719 1-4 NB = 1816.2695 1-4 EEL = 24491.8303 VDWAALS = 30209.9943 EELEC = -312328.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 280480.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195526.3601 EKtot = 49778.3044 EPtot = -245304.6645 BOND = 1358.4117 ANGLE = 3708.3683 DIHED = 5413.0352 1-4 NB = 1790.2021 1-4 EEL = 24465.6207 VDWAALS = 30089.9191 EELEC = -312130.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 280481.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195527.6044 EKtot = 49890.6420 EPtot = -245418.2464 BOND = 1365.2930 ANGLE = 3702.7502 DIHED = 5384.4724 1-4 NB = 1791.0643 1-4 EEL = 24463.0284 VDWAALS = 29882.0744 EELEC = -312006.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 280482.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195526.3979 EKtot = 49971.7503 EPtot = -245498.1483 BOND = 1329.1307 ANGLE = 3735.7030 DIHED = 5379.9946 1-4 NB = 1788.4591 1-4 EEL = 24461.8348 VDWAALS = 30349.5087 EELEC = -312542.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 280483.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195525.4595 EKtot = 49790.9308 EPtot = -245316.3904 BOND = 1437.4270 ANGLE = 3724.7221 DIHED = 5416.6288 1-4 NB = 1783.4120 1-4 EEL = 24448.9617 VDWAALS = 29749.6920 EELEC = -311877.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 280484.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195527.9056 EKtot = 50076.9127 EPtot = -245604.8183 BOND = 1396.3266 ANGLE = 3713.0464 DIHED = 5363.8587 1-4 NB = 1816.3239 1-4 EEL = 24426.3938 VDWAALS = 30243.3496 EELEC = -312564.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 280485.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195526.5175 EKtot = 49998.9692 EPtot = -245525.4866 BOND = 1369.8400 ANGLE = 3772.8653 DIHED = 5381.1020 1-4 NB = 1773.3574 1-4 EEL = 24394.7141 VDWAALS = 29683.8537 EELEC = -311901.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 280486.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195525.1976 EKtot = 49888.8161 EPtot = -245414.0138 BOND = 1419.6902 ANGLE = 3705.0536 DIHED = 5392.9665 1-4 NB = 1793.4445 1-4 EEL = 24450.7183 VDWAALS = 30194.0675 EELEC = -312369.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 280487.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.5976 EKtot = 49882.7415 EPtot = -245409.3391 BOND = 1447.5146 ANGLE = 3688.3655 DIHED = 5325.2142 1-4 NB = 1776.2448 1-4 EEL = 24422.2592 VDWAALS = 29505.9526 EELEC = -311574.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 280488.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195525.1590 EKtot = 50022.8485 EPtot = -245548.0075 BOND = 1410.9683 ANGLE = 3751.9901 DIHED = 5404.6578 1-4 NB = 1801.6035 1-4 EEL = 24419.8363 VDWAALS = 29982.0960 EELEC = -312319.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 280489.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195526.3628 EKtot = 50024.3373 EPtot = -245550.7000 BOND = 1385.5705 ANGLE = 3752.1162 DIHED = 5398.6861 1-4 NB = 1790.5019 1-4 EEL = 24342.7762 VDWAALS = 29889.7977 EELEC = -312110.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 280490.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195526.5632 EKtot = 50025.7600 EPtot = -245552.3231 BOND = 1391.9179 ANGLE = 3665.2956 DIHED = 5434.2585 1-4 NB = 1788.5665 1-4 EEL = 24403.6239 VDWAALS = 30107.5082 EELEC = -312343.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 280491.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195526.2240 EKtot = 49781.7170 EPtot = -245307.9410 BOND = 1391.2799 ANGLE = 3685.2287 DIHED = 5412.6895 1-4 NB = 1800.5201 1-4 EEL = 24418.6901 VDWAALS = 29736.8018 EELEC = -311753.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 280492.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195525.4966 EKtot = 49875.1988 EPtot = -245400.6954 BOND = 1384.2608 ANGLE = 3738.3333 DIHED = 5358.3574 1-4 NB = 1803.9859 1-4 EEL = 24315.5175 VDWAALS = 29790.0170 EELEC = -311791.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 280493.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195526.3376 EKtot = 50134.3329 EPtot = -245660.6705 BOND = 1408.9679 ANGLE = 3753.8927 DIHED = 5386.2889 1-4 NB = 1729.9730 1-4 EEL = 24333.8907 VDWAALS = 29886.1445 EELEC = -312159.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 280494.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195525.0277 EKtot = 49735.0890 EPtot = -245260.1167 BOND = 1355.8655 ANGLE = 3751.3298 DIHED = 5412.1670 1-4 NB = 1762.1496 1-4 EEL = 24387.7215 VDWAALS = 30174.4358 EELEC = -312103.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 280495.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195525.8421 EKtot = 49924.5996 EPtot = -245450.4417 BOND = 1407.1603 ANGLE = 3659.7153 DIHED = 5417.9043 1-4 NB = 1805.8559 1-4 EEL = 24400.8187 VDWAALS = 29717.9452 EELEC = -311859.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 280496.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195525.5685 EKtot = 49904.5542 EPtot = -245430.1227 BOND = 1349.7665 ANGLE = 3810.0740 DIHED = 5408.6242 1-4 NB = 1777.0149 1-4 EEL = 24355.2258 VDWAALS = 30125.7722 EELEC = -312256.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 280497.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195525.6585 EKtot = 50051.9059 EPtot = -245577.5644 BOND = 1392.5259 ANGLE = 3762.9859 DIHED = 5364.7630 1-4 NB = 1791.9998 1-4 EEL = 24350.2782 VDWAALS = 30099.9181 EELEC = -312340.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 280498.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195525.2624 EKtot = 49809.4849 EPtot = -245334.7473 BOND = 1428.4551 ANGLE = 3742.8088 DIHED = 5385.8742 1-4 NB = 1742.8704 1-4 EEL = 24361.9662 VDWAALS = 29803.1071 EELEC = -311799.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 280499.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195526.7477 EKtot = 49944.6755 EPtot = -245471.4231 BOND = 1477.1967 ANGLE = 3673.8395 DIHED = 5391.3373 1-4 NB = 1733.5077 1-4 EEL = 24341.8651 VDWAALS = 29993.2062 EELEC = -312082.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 280500.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195525.8830 EKtot = 49960.0703 EPtot = -245485.9533 BOND = 1425.0269 ANGLE = 3678.6677 DIHED = 5402.2044 1-4 NB = 1773.3107 1-4 EEL = 24349.8133 VDWAALS = 30100.7567 EELEC = -312215.7331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 280501.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195527.0030 EKtot = 49870.8154 EPtot = -245397.8183 BOND = 1355.9814 ANGLE = 3760.6178 DIHED = 5407.0682 1-4 NB = 1799.6607 1-4 EEL = 24444.6182 VDWAALS = 29318.9323 EELEC = -311484.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 280502.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195524.3767 EKtot = 49846.0477 EPtot = -245370.4245 BOND = 1353.7828 ANGLE = 3823.2685 DIHED = 5398.0831 1-4 NB = 1801.1499 1-4 EEL = 24383.3853 VDWAALS = 29855.3184 EELEC = -311985.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 280503.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195525.8247 EKtot = 50178.1081 EPtot = -245703.9328 BOND = 1425.6441 ANGLE = 3777.6037 DIHED = 5401.7607 1-4 NB = 1748.8242 1-4 EEL = 24266.7799 VDWAALS = 30110.1839 EELEC = -312434.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 280504.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195524.7443 EKtot = 49965.5568 EPtot = -245490.3011 BOND = 1423.6546 ANGLE = 3797.1840 DIHED = 5366.6156 1-4 NB = 1760.6047 1-4 EEL = 24387.7910 VDWAALS = 29973.0455 EELEC = -312199.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 280505.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195524.9737 EKtot = 50049.4964 EPtot = -245574.4700 BOND = 1438.8260 ANGLE = 3799.7390 DIHED = 5426.7018 1-4 NB = 1759.3349 1-4 EEL = 24285.5564 VDWAALS = 29736.7124 EELEC = -312021.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 280506.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195526.6551 EKtot = 49972.8690 EPtot = -245499.5240 BOND = 1357.3476 ANGLE = 3721.2879 DIHED = 5397.7812 1-4 NB = 1808.8891 1-4 EEL = 24458.0141 VDWAALS = 30079.6437 EELEC = -312322.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 280507.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195525.8080 EKtot = 49906.7613 EPtot = -245432.5694 BOND = 1374.4740 ANGLE = 3740.8189 DIHED = 5397.1778 1-4 NB = 1770.7722 1-4 EEL = 24393.9354 VDWAALS = 30060.9137 EELEC = -312170.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 280508.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195525.8376 EKtot = 49817.1885 EPtot = -245343.0262 BOND = 1376.6094 ANGLE = 3694.7131 DIHED = 5395.8023 1-4 NB = 1788.8096 1-4 EEL = 24467.5361 VDWAALS = 30024.3708 EELEC = -312090.8674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 280509.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195523.5562 EKtot = 49852.6207 EPtot = -245376.1769 BOND = 1382.2186 ANGLE = 3701.4767 DIHED = 5371.8715 1-4 NB = 1818.8974 1-4 EEL = 24446.8500 VDWAALS = 29929.3935 EELEC = -312026.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 280510.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195524.4548 EKtot = 50066.8944 EPtot = -245591.3492 BOND = 1391.1090 ANGLE = 3720.3844 DIHED = 5433.3647 1-4 NB = 1774.8017 1-4 EEL = 24384.9918 VDWAALS = 29812.9088 EELEC = -312108.9096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 280511.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195525.8284 EKtot = 49845.5952 EPtot = -245371.4236 BOND = 1347.5968 ANGLE = 3602.9736 DIHED = 5411.0574 1-4 NB = 1827.1501 1-4 EEL = 24406.5313 VDWAALS = 29980.3444 EELEC = -311947.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 280512.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195524.4760 EKtot = 49964.5952 EPtot = -245489.0712 BOND = 1375.1753 ANGLE = 3764.5189 DIHED = 5414.0061 1-4 NB = 1778.9031 1-4 EEL = 24365.7424 VDWAALS = 29846.4535 EELEC = -312033.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 280513.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195525.1132 EKtot = 49800.9338 EPtot = -245326.0470 BOND = 1387.2436 ANGLE = 3733.5752 DIHED = 5428.1889 1-4 NB = 1754.7227 1-4 EEL = 24412.6143 VDWAALS = 29813.4049 EELEC = -311855.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 280514.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195527.0126 EKtot = 49945.6751 EPtot = -245472.6877 BOND = 1390.2023 ANGLE = 3755.0769 DIHED = 5392.2702 1-4 NB = 1777.5092 1-4 EEL = 24438.0062 VDWAALS = 30129.5789 EELEC = -312355.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 280515.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195527.1393 EKtot = 49994.1987 EPtot = -245521.3380 BOND = 1409.6966 ANGLE = 3646.1271 DIHED = 5381.5877 1-4 NB = 1802.6616 1-4 EEL = 24393.5362 VDWAALS = 29825.3232 EELEC = -311980.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 280516.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195524.9765 EKtot = 49957.2241 EPtot = -245482.2007 BOND = 1395.8053 ANGLE = 3717.9895 DIHED = 5396.2338 1-4 NB = 1759.1777 1-4 EEL = 24395.1172 VDWAALS = 29832.6115 EELEC = -311979.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 280517.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195523.2945 EKtot = 49851.1716 EPtot = -245374.4661 BOND = 1418.4685 ANGLE = 3706.2300 DIHED = 5393.5187 1-4 NB = 1790.6819 1-4 EEL = 24392.4970 VDWAALS = 29705.8174 EELEC = -311781.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 280518.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195525.0933 EKtot = 49732.5521 EPtot = -245257.6453 BOND = 1413.4282 ANGLE = 3618.5704 DIHED = 5392.2977 1-4 NB = 1811.7255 1-4 EEL = 24380.0056 VDWAALS = 29736.3734 EELEC = -311610.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 280519.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195527.4884 EKtot = 50010.4578 EPtot = -245537.9462 BOND = 1403.9688 ANGLE = 3658.4483 DIHED = 5426.6099 1-4 NB = 1794.8531 1-4 EEL = 24399.5755 VDWAALS = 30137.5266 EELEC = -312358.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 280520.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195525.0210 EKtot = 49895.5403 EPtot = -245420.5613 BOND = 1376.1708 ANGLE = 3759.4131 DIHED = 5402.5390 1-4 NB = 1771.3712 1-4 EEL = 24426.8791 VDWAALS = 29575.4387 EELEC = -311732.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 280521.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195525.5322 EKtot = 50124.2524 EPtot = -245649.7846 BOND = 1414.7388 ANGLE = 3738.5787 DIHED = 5376.4981 1-4 NB = 1780.3159 1-4 EEL = 24318.9553 VDWAALS = 29940.0841 EELEC = -312218.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 280522.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195525.7253 EKtot = 49984.9469 EPtot = -245510.6721 BOND = 1459.3396 ANGLE = 3659.3354 DIHED = 5404.2354 1-4 NB = 1789.1181 1-4 EEL = 24365.8909 VDWAALS = 30125.6305 EELEC = -312314.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 280523.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195525.9342 EKtot = 49904.3014 EPtot = -245430.2355 BOND = 1401.1598 ANGLE = 3673.7655 DIHED = 5418.3191 1-4 NB = 1776.1479 1-4 EEL = 24368.4380 VDWAALS = 29690.6060 EELEC = -311758.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 280524.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195525.9517 EKtot = 50053.4159 EPtot = -245579.3676 BOND = 1395.8745 ANGLE = 3636.9553 DIHED = 5405.7690 1-4 NB = 1794.3883 1-4 EEL = 24425.9925 VDWAALS = 29592.8916 EELEC = -311831.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 280525.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195526.3770 EKtot = 50095.5208 EPtot = -245621.8978 BOND = 1385.8571 ANGLE = 3707.5430 DIHED = 5387.4090 1-4 NB = 1775.6672 1-4 EEL = 24373.3206 VDWAALS = 30110.2555 EELEC = -312361.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 280526.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195525.8314 EKtot = 50017.6186 EPtot = -245543.4500 BOND = 1361.6982 ANGLE = 3667.2836 DIHED = 5416.8807 1-4 NB = 1779.3328 1-4 EEL = 24504.8370 VDWAALS = 30269.9777 EELEC = -312543.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 280527.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195525.3695 EKtot = 50053.1071 EPtot = -245578.4766 BOND = 1445.0664 ANGLE = 3657.3536 DIHED = 5408.3963 1-4 NB = 1799.6571 1-4 EEL = 24433.9050 VDWAALS = 29801.6467 EELEC = -312124.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 280528.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195526.5822 EKtot = 49915.7442 EPtot = -245442.3264 BOND = 1379.5498 ANGLE = 3660.3533 DIHED = 5383.5511 1-4 NB = 1814.9606 1-4 EEL = 24463.2070 VDWAALS = 30033.1438 EELEC = -312177.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 280529.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195525.2142 EKtot = 49809.8877 EPtot = -245335.1020 BOND = 1345.2667 ANGLE = 3785.0447 DIHED = 5368.4740 1-4 NB = 1763.5800 1-4 EEL = 24390.5092 VDWAALS = 30036.1766 EELEC = -312024.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 280530.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195525.2534 EKtot = 49889.7382 EPtot = -245414.9916 BOND = 1400.3826 ANGLE = 3661.6606 DIHED = 5354.7488 1-4 NB = 1789.9417 1-4 EEL = 24433.7968 VDWAALS = 30178.0067 EELEC = -312233.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 280531.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195526.3820 EKtot = 49951.2948 EPtot = -245477.6768 BOND = 1371.2529 ANGLE = 3774.5430 DIHED = 5419.7774 1-4 NB = 1755.9661 1-4 EEL = 24344.2567 VDWAALS = 29966.8757 EELEC = -312110.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 280532.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195525.6918 EKtot = 49915.9201 EPtot = -245441.6119 BOND = 1418.8614 ANGLE = 3714.3331 DIHED = 5399.4445 1-4 NB = 1769.2384 1-4 EEL = 24458.4839 VDWAALS = 29767.5333 EELEC = -311969.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 280533.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195525.2958 EKtot = 49842.5913 EPtot = -245367.8871 BOND = 1406.9130 ANGLE = 3712.5720 DIHED = 5452.2071 1-4 NB = 1797.2248 1-4 EEL = 24411.8953 VDWAALS = 29708.0752 EELEC = -311856.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 280534.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195524.4584 EKtot = 49917.3926 EPtot = -245441.8510 BOND = 1453.1438 ANGLE = 3675.6301 DIHED = 5403.5239 1-4 NB = 1793.9835 1-4 EEL = 24463.1678 VDWAALS = 29727.7042 EELEC = -311959.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 280535.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195526.0565 EKtot = 49916.2420 EPtot = -245442.2985 BOND = 1406.2643 ANGLE = 3692.4753 DIHED = 5419.8635 1-4 NB = 1792.1725 1-4 EEL = 24439.3232 VDWAALS = 29928.2521 EELEC = -312120.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 280536.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195526.3161 EKtot = 49730.8076 EPtot = -245257.1237 BOND = 1420.1556 ANGLE = 3685.6833 DIHED = 5365.9014 1-4 NB = 1774.0627 1-4 EEL = 24478.2854 VDWAALS = 29790.7273 EELEC = -311771.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 280537.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195524.9718 EKtot = 49797.2305 EPtot = -245322.2024 BOND = 1445.8559 ANGLE = 3771.5151 DIHED = 5430.5572 1-4 NB = 1746.4934 1-4 EEL = 24403.2947 VDWAALS = 29356.3120 EELEC = -311476.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 280538.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195524.9629 EKtot = 49800.8439 EPtot = -245325.8068 BOND = 1446.1451 ANGLE = 3737.3781 DIHED = 5418.1181 1-4 NB = 1771.4224 1-4 EEL = 24371.6998 VDWAALS = 30137.6095 EELEC = -312208.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 280539.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195525.9303 EKtot = 49937.8562 EPtot = -245463.7865 BOND = 1448.7798 ANGLE = 3686.9419 DIHED = 5405.4031 1-4 NB = 1783.3229 1-4 EEL = 24350.8216 VDWAALS = 30134.2605 EELEC = -312273.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 280540.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195525.1837 EKtot = 50109.8584 EPtot = -245635.0421 BOND = 1395.3121 ANGLE = 3774.8445 DIHED = 5416.6229 1-4 NB = 1768.6193 1-4 EEL = 24385.2050 VDWAALS = 30147.9295 EELEC = -312523.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 280541.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -195528.0225 EKtot = 50256.7486 EPtot = -245784.7710 BOND = 1357.3285 ANGLE = 3704.1800 DIHED = 5430.4549 1-4 NB = 1798.4729 1-4 EEL = 24424.5833 VDWAALS = 30217.0690 EELEC = -312716.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 280542.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195527.3249 EKtot = 50050.6650 EPtot = -245577.9899 BOND = 1346.8112 ANGLE = 3746.4440 DIHED = 5405.8233 1-4 NB = 1806.0118 1-4 EEL = 24444.6612 VDWAALS = 30050.6537 EELEC = -312378.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 280543.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195526.4930 EKtot = 49914.7626 EPtot = -245441.2556 BOND = 1412.0481 ANGLE = 3664.0772 DIHED = 5436.8173 1-4 NB = 1777.7721 1-4 EEL = 24383.4491 VDWAALS = 29404.3558 EELEC = -311519.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 280544.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195527.9297 EKtot = 49952.6014 EPtot = -245480.5311 BOND = 1436.8115 ANGLE = 3658.6581 DIHED = 5363.5407 1-4 NB = 1790.6839 1-4 EEL = 24408.1942 VDWAALS = 30079.8070 EELEC = -312218.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 280545.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195525.7059 EKtot = 49895.9989 EPtot = -245421.7048 BOND = 1396.5686 ANGLE = 3727.7219 DIHED = 5372.3049 1-4 NB = 1790.0554 1-4 EEL = 24434.5128 VDWAALS = 30127.1437 EELEC = -312270.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 280546.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195526.8025 EKtot = 49918.3557 EPtot = -245445.1582 BOND = 1349.7224 ANGLE = 3742.0008 DIHED = 5393.4103 1-4 NB = 1799.6197 1-4 EEL = 24442.5055 VDWAALS = 30421.4822 EELEC = -312593.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 280547.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195526.3159 EKtot = 50061.3467 EPtot = -245587.6626 BOND = 1428.8887 ANGLE = 3759.5954 DIHED = 5385.2426 1-4 NB = 1772.7230 1-4 EEL = 24469.3903 VDWAALS = 30038.9116 EELEC = -312442.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 280548.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195527.1609 EKtot = 50110.6402 EPtot = -245637.8011 BOND = 1382.5569 ANGLE = 3814.6608 DIHED = 5370.3324 1-4 NB = 1779.9002 1-4 EEL = 24434.0172 VDWAALS = 30034.2150 EELEC = -312453.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 280549.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195523.9730 EKtot = 49899.8388 EPtot = -245423.8118 BOND = 1444.4084 ANGLE = 3717.7163 DIHED = 5397.7256 1-4 NB = 1770.1820 1-4 EEL = 24439.8543 VDWAALS = 30087.0708 EELEC = -312280.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 280550.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -195524.8630 EKtot = 49578.9021 EPtot = -245103.7651 BOND = 1412.3783 ANGLE = 3782.7591 DIHED = 5423.9976 1-4 NB = 1782.0264 1-4 EEL = 24397.5721 VDWAALS = 30228.5611 EELEC = -312131.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 280551.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195525.6573 EKtot = 49796.5792 EPtot = -245322.2365 BOND = 1439.4666 ANGLE = 3760.9083 DIHED = 5389.5313 1-4 NB = 1784.3633 1-4 EEL = 24372.5817 VDWAALS = 29800.2784 EELEC = -311869.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 280552.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195526.7964 EKtot = 49899.6655 EPtot = -245426.4620 BOND = 1424.4055 ANGLE = 3707.7575 DIHED = 5446.9797 1-4 NB = 1767.1648 1-4 EEL = 24384.7884 VDWAALS = 30089.5291 EELEC = -312247.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 280553.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195525.3149 EKtot = 49768.2322 EPtot = -245293.5471 BOND = 1414.5974 ANGLE = 3725.5675 DIHED = 5430.7884 1-4 NB = 1798.6464 1-4 EEL = 24373.7434 VDWAALS = 30172.2463 EELEC = -312209.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 280554.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.5046 EKtot = 49963.5862 EPtot = -245489.0908 BOND = 1440.5975 ANGLE = 3822.3454 DIHED = 5376.4996 1-4 NB = 1786.7046 1-4 EEL = 24389.2939 VDWAALS = 30053.9055 EELEC = -312358.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 280555.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195525.6300 EKtot = 50140.6069 EPtot = -245666.2370 BOND = 1422.2393 ANGLE = 3727.8440 DIHED = 5419.1042 1-4 NB = 1785.7823 1-4 EEL = 24473.4066 VDWAALS = 30254.2942 EELEC = -312748.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 280556.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195526.5889 EKtot = 50008.2453 EPtot = -245534.8342 BOND = 1391.7778 ANGLE = 3714.2514 DIHED = 5371.1794 1-4 NB = 1777.6117 1-4 EEL = 24413.5066 VDWAALS = 29977.6169 EELEC = -312180.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 280557.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195526.1129 EKtot = 50012.1382 EPtot = -245538.2511 BOND = 1369.0447 ANGLE = 3706.4243 DIHED = 5387.0401 1-4 NB = 1816.0222 1-4 EEL = 24490.8871 VDWAALS = 29483.6644 EELEC = -311791.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 280558.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195526.8566 EKtot = 49954.0860 EPtot = -245480.9426 BOND = 1401.6419 ANGLE = 3685.7800 DIHED = 5421.6377 1-4 NB = 1796.1599 1-4 EEL = 24436.5191 VDWAALS = 29954.6199 EELEC = -312177.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 280559.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195527.9926 EKtot = 49798.2650 EPtot = -245326.2576 BOND = 1451.2991 ANGLE = 3747.5605 DIHED = 5396.5556 1-4 NB = 1765.7998 1-4 EEL = 24352.3579 VDWAALS = 29863.1505 EELEC = -311902.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 280560.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195525.7527 EKtot = 49894.8198 EPtot = -245420.5726 BOND = 1406.0189 ANGLE = 3777.7274 DIHED = 5446.5669 1-4 NB = 1788.5533 1-4 EEL = 24337.5147 VDWAALS = 29557.5740 EELEC = -311734.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 280561.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195526.7180 EKtot = 50022.0170 EPtot = -245548.7351 BOND = 1398.6477 ANGLE = 3753.7465 DIHED = 5422.1021 1-4 NB = 1786.5244 1-4 EEL = 24428.6419 VDWAALS = 29745.8458 EELEC = -312084.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 280562.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195526.0545 EKtot = 49791.6408 EPtot = -245317.6954 BOND = 1447.8479 ANGLE = 3677.7151 DIHED = 5442.8494 1-4 NB = 1766.4627 1-4 EEL = 24378.4399 VDWAALS = 29662.2559 EELEC = -311693.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 280563.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195525.5057 EKtot = 49869.4594 EPtot = -245394.9651 BOND = 1380.1467 ANGLE = 3772.9818 DIHED = 5441.7161 1-4 NB = 1791.4767 1-4 EEL = 24393.7494 VDWAALS = 29929.7886 EELEC = -312104.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 280564.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195527.2770 EKtot = 49818.9260 EPtot = -245346.2030 BOND = 1421.6840 ANGLE = 3742.9665 DIHED = 5402.0964 1-4 NB = 1791.3692 1-4 EEL = 24440.0315 VDWAALS = 29337.5562 EELEC = -311481.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 280565.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195527.3975 EKtot = 49784.3826 EPtot = -245311.7801 BOND = 1411.4398 ANGLE = 3753.4103 DIHED = 5354.7037 1-4 NB = 1783.2310 1-4 EEL = 24402.5486 VDWAALS = 29750.6493 EELEC = -311767.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 280566.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195525.2720 EKtot = 49922.7170 EPtot = -245447.9890 BOND = 1435.3566 ANGLE = 3772.9130 DIHED = 5370.0867 1-4 NB = 1775.4825 1-4 EEL = 24410.8909 VDWAALS = 29765.0543 EELEC = -311977.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 280567.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195526.3967 EKtot = 49835.7666 EPtot = -245362.1633 BOND = 1328.6683 ANGLE = 3726.1567 DIHED = 5388.2585 1-4 NB = 1787.7919 1-4 EEL = 24471.5549 VDWAALS = 29650.3245 EELEC = -311714.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 280568.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195525.3983 EKtot = 49753.4870 EPtot = -245278.8854 BOND = 1453.1036 ANGLE = 3689.1662 DIHED = 5416.7626 1-4 NB = 1779.3287 1-4 EEL = 24401.3090 VDWAALS = 29790.2307 EELEC = -311808.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 280569.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195527.1061 EKtot = 49764.2575 EPtot = -245291.3636 BOND = 1449.8994 ANGLE = 3676.4716 DIHED = 5394.7524 1-4 NB = 1795.1612 1-4 EEL = 24418.7229 VDWAALS = 29858.0953 EELEC = -311884.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 280570.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195527.8811 EKtot = 49919.1298 EPtot = -245447.0110 BOND = 1398.5190 ANGLE = 3742.4287 DIHED = 5379.7488 1-4 NB = 1804.3925 1-4 EEL = 24451.5962 VDWAALS = 29770.0187 EELEC = -311993.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 280571.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195525.1726 EKtot = 50002.4916 EPtot = -245527.6642 BOND = 1393.7945 ANGLE = 3739.4155 DIHED = 5408.0996 1-4 NB = 1769.6603 1-4 EEL = 24437.3917 VDWAALS = 29996.0629 EELEC = -312272.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 280572.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195527.0815 EKtot = 49858.9677 EPtot = -245386.0492 BOND = 1424.8713 ANGLE = 3683.5189 DIHED = 5416.5190 1-4 NB = 1789.6326 1-4 EEL = 24434.5501 VDWAALS = 30275.4174 EELEC = -312410.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 280573.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195526.0310 EKtot = 49831.6644 EPtot = -245357.6954 BOND = 1433.4886 ANGLE = 3832.2819 DIHED = 5416.3726 1-4 NB = 1745.2535 1-4 EEL = 24380.8009 VDWAALS = 30252.0697 EELEC = -312417.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 280574.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195527.2442 EKtot = 50035.3272 EPtot = -245562.5715 BOND = 1418.6399 ANGLE = 3724.2599 DIHED = 5398.9890 1-4 NB = 1778.6334 1-4 EEL = 24448.2244 VDWAALS = 29540.7607 EELEC = -311872.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 280575.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195526.0211 EKtot = 49996.8061 EPtot = -245522.8272 BOND = 1442.3923 ANGLE = 3657.1724 DIHED = 5415.8350 1-4 NB = 1784.6225 1-4 EEL = 24401.9659 VDWAALS = 30066.9700 EELEC = -312291.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 280576.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195527.3955 EKtot = 49988.2113 EPtot = -245515.6068 BOND = 1385.2231 ANGLE = 3697.4344 DIHED = 5439.8550 1-4 NB = 1777.6814 1-4 EEL = 24423.4344 VDWAALS = 29907.0817 EELEC = -312146.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 280577.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195526.0066 EKtot = 50164.2270 EPtot = -245690.2336 BOND = 1392.3950 ANGLE = 3749.6112 DIHED = 5469.8885 1-4 NB = 1790.3734 1-4 EEL = 24414.0197 VDWAALS = 30031.8172 EELEC = -312538.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 280578.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195526.2100 EKtot = 50118.3517 EPtot = -245644.5616 BOND = 1400.3547 ANGLE = 3692.0048 DIHED = 5422.0472 1-4 NB = 1816.2122 1-4 EEL = 24507.1645 VDWAALS = 30202.0930 EELEC = -312684.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 280579.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195525.6868 EKtot = 49881.7208 EPtot = -245407.4076 BOND = 1441.8072 ANGLE = 3737.5930 DIHED = 5396.9612 1-4 NB = 1756.6169 1-4 EEL = 24433.0263 VDWAALS = 30404.8412 EELEC = -312578.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 280580.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195525.6865 EKtot = 49757.9008 EPtot = -245283.5873 BOND = 1418.2419 ANGLE = 3870.5741 DIHED = 5371.2132 1-4 NB = 1767.3949 1-4 EEL = 24453.1960 VDWAALS = 29532.1950 EELEC = -311696.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 280581.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195526.6611 EKtot = 49892.7478 EPtot = -245419.4089 BOND = 1387.8479 ANGLE = 3821.0956 DIHED = 5368.9067 1-4 NB = 1768.6513 1-4 EEL = 24420.1209 VDWAALS = 29900.4892 EELEC = -312086.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 280582.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195525.6480 EKtot = 49983.9820 EPtot = -245509.6300 BOND = 1437.1855 ANGLE = 3720.0248 DIHED = 5404.5206 1-4 NB = 1779.9321 1-4 EEL = 24385.1527 VDWAALS = 29300.6170 EELEC = -311537.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 280583.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195526.4300 EKtot = 49776.9341 EPtot = -245303.3641 BOND = 1387.3640 ANGLE = 3767.0891 DIHED = 5396.2762 1-4 NB = 1771.1502 1-4 EEL = 24375.7119 VDWAALS = 29459.5698 EELEC = -311460.5254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 280584.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195525.1972 EKtot = 49879.0008 EPtot = -245404.1980 BOND = 1478.2412 ANGLE = 3730.6266 DIHED = 5374.9205 1-4 NB = 1771.9222 1-4 EEL = 24424.2564 VDWAALS = 29573.6446 EELEC = -311757.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 280585.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195525.6458 EKtot = 49608.9535 EPtot = -245134.5993 BOND = 1362.5312 ANGLE = 3775.4497 DIHED = 5402.6129 1-4 NB = 1798.0450 1-4 EEL = 24378.1171 VDWAALS = 29780.0943 EELEC = -311631.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 280586.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195526.3835 EKtot = 49846.6952 EPtot = -245373.0786 BOND = 1400.7838 ANGLE = 3664.0077 DIHED = 5413.2596 1-4 NB = 1804.3176 1-4 EEL = 24425.5804 VDWAALS = 29475.4717 EELEC = -311556.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 280587.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195525.7841 EKtot = 49867.7396 EPtot = -245393.5237 BOND = 1372.0247 ANGLE = 3725.1204 DIHED = 5396.2963 1-4 NB = 1786.3977 1-4 EEL = 24338.9929 VDWAALS = 29874.3748 EELEC = -311886.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 280588.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195526.3053 EKtot = 49889.4800 EPtot = -245415.7853 BOND = 1366.9633 ANGLE = 3678.0917 DIHED = 5363.2253 1-4 NB = 1796.6843 1-4 EEL = 24422.1986 VDWAALS = 30009.5709 EELEC = -312052.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 280589.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.0322 EKtot = 49881.9425 EPtot = -245407.9747 BOND = 1389.7204 ANGLE = 3827.2468 DIHED = 5354.0376 1-4 NB = 1801.3963 1-4 EEL = 24454.9969 VDWAALS = 29795.1352 EELEC = -312030.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 280590.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195526.1840 EKtot = 49751.0191 EPtot = -245277.2031 BOND = 1384.5348 ANGLE = 3721.0965 DIHED = 5407.0618 1-4 NB = 1821.4970 1-4 EEL = 24468.1553 VDWAALS = 30061.7434 EELEC = -312141.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 280591.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195525.6616 EKtot = 49711.1190 EPtot = -245236.7806 BOND = 1467.2007 ANGLE = 3685.0049 DIHED = 5421.8572 1-4 NB = 1796.4866 1-4 EEL = 24474.4028 VDWAALS = 29484.7458 EELEC = -311566.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 280592.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195524.1059 EKtot = 50026.7523 EPtot = -245550.8581 BOND = 1425.7083 ANGLE = 3813.2086 DIHED = 5363.0398 1-4 NB = 1763.5378 1-4 EEL = 24354.0994 VDWAALS = 30251.0466 EELEC = -312521.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 280593.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195526.2625 EKtot = 49879.2999 EPtot = -245405.5624 BOND = 1376.2622 ANGLE = 3725.9619 DIHED = 5388.1290 1-4 NB = 1776.3653 1-4 EEL = 24412.7266 VDWAALS = 29384.7516 EELEC = -311469.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 280594.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195526.3555 EKtot = 49979.9100 EPtot = -245506.2655 BOND = 1458.0648 ANGLE = 3761.0832 DIHED = 5375.5502 1-4 NB = 1786.3778 1-4 EEL = 24365.5619 VDWAALS = 30083.3708 EELEC = -312336.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 280595.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195526.4356 EKtot = 49808.9927 EPtot = -245335.4283 BOND = 1406.6277 ANGLE = 3808.1018 DIHED = 5416.4988 1-4 NB = 1776.7846 1-4 EEL = 24418.8482 VDWAALS = 29841.9900 EELEC = -312004.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 280596.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195526.7246 EKtot = 50080.0104 EPtot = -245606.7350 BOND = 1414.0369 ANGLE = 3717.2769 DIHED = 5364.6575 1-4 NB = 1783.2753 1-4 EEL = 24377.6523 VDWAALS = 29847.0143 EELEC = -312110.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 280597.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195526.3405 EKtot = 49767.4573 EPtot = -245293.7978 BOND = 1437.6454 ANGLE = 3773.1654 DIHED = 5411.9777 1-4 NB = 1773.9237 1-4 EEL = 24465.1174 VDWAALS = 29964.2249 EELEC = -312119.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 280598.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195526.6155 EKtot = 49698.6703 EPtot = -245225.2858 BOND = 1428.5825 ANGLE = 3728.4334 DIHED = 5410.9157 1-4 NB = 1788.8640 1-4 EEL = 24373.8763 VDWAALS = 29940.7537 EELEC = -311896.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 280599.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195525.8640 EKtot = 49786.4720 EPtot = -245312.3360 BOND = 1400.2877 ANGLE = 3776.5887 DIHED = 5374.7699 1-4 NB = 1815.0016 1-4 EEL = 24381.4270 VDWAALS = 30001.0488 EELEC = -312061.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 280600.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195526.2622 EKtot = 49919.4923 EPtot = -245445.7545 BOND = 1445.4140 ANGLE = 3707.5420 DIHED = 5404.1841 1-4 NB = 1769.0358 1-4 EEL = 24408.9341 VDWAALS = 29513.6146 EELEC = -311694.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 280601.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195528.4743 EKtot = 50139.6445 EPtot = -245668.1188 BOND = 1443.0583 ANGLE = 3675.5513 DIHED = 5426.0614 1-4 NB = 1818.8117 1-4 EEL = 24415.6530 VDWAALS = 30091.1174 EELEC = -312538.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 280602.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195526.3133 EKtot = 49902.4170 EPtot = -245428.7304 BOND = 1421.0451 ANGLE = 3722.3330 DIHED = 5402.5695 1-4 NB = 1810.8432 1-4 EEL = 24488.3417 VDWAALS = 29720.3896 EELEC = -311994.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 280603.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195527.3639 EKtot = 49844.5223 EPtot = -245371.8862 BOND = 1446.5297 ANGLE = 3763.3288 DIHED = 5417.1819 1-4 NB = 1789.7809 1-4 EEL = 24327.7764 VDWAALS = 29763.2425 EELEC = -311879.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 280604.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195528.3180 EKtot = 49948.9136 EPtot = -245477.2316 BOND = 1386.6670 ANGLE = 3739.7520 DIHED = 5395.7006 1-4 NB = 1788.1958 1-4 EEL = 24372.7754 VDWAALS = 29576.2544 EELEC = -311736.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 280605.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195527.3897 EKtot = 50093.7625 EPtot = -245621.1522 BOND = 1438.6873 ANGLE = 3713.5481 DIHED = 5359.5644 1-4 NB = 1803.5962 1-4 EEL = 24466.8998 VDWAALS = 30222.0536 EELEC = -312625.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 280606.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195525.9320 EKtot = 49719.6287 EPtot = -245245.5607 BOND = 1404.7402 ANGLE = 3855.5281 DIHED = 5450.0620 1-4 NB = 1779.7222 1-4 EEL = 24305.0153 VDWAALS = 30122.6460 EELEC = -312163.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 280607.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195525.0736 EKtot = 50038.4251 EPtot = -245563.4987 BOND = 1449.8155 ANGLE = 3705.4749 DIHED = 5403.1731 1-4 NB = 1810.0902 1-4 EEL = 24424.2122 VDWAALS = 30010.5814 EELEC = -312366.8460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 280608.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195525.8684 EKtot = 49739.4470 EPtot = -245265.3154 BOND = 1415.9716 ANGLE = 3744.4864 DIHED = 5377.4338 1-4 NB = 1789.6139 1-4 EEL = 24414.3052 VDWAALS = 30188.9735 EELEC = -312196.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 280609.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195524.9209 EKtot = 49821.1144 EPtot = -245346.0352 BOND = 1391.7181 ANGLE = 3809.7166 DIHED = 5392.7831 1-4 NB = 1795.5556 1-4 EEL = 24421.1119 VDWAALS = 30015.0174 EELEC = -312171.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 280610.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195526.4444 EKtot = 49879.9021 EPtot = -245406.3465 BOND = 1411.2531 ANGLE = 3747.0228 DIHED = 5389.3682 1-4 NB = 1778.9113 1-4 EEL = 24404.6074 VDWAALS = 30196.4468 EELEC = -312333.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 280611.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195527.3278 EKtot = 50060.6933 EPtot = -245588.0211 BOND = 1487.8179 ANGLE = 3713.6407 DIHED = 5369.6334 1-4 NB = 1746.7134 1-4 EEL = 24407.4337 VDWAALS = 29910.3949 EELEC = -312223.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 280612.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195526.7923 EKtot = 50071.1702 EPtot = -245597.9625 BOND = 1426.4582 ANGLE = 3682.4190 DIHED = 5423.6313 1-4 NB = 1809.6681 1-4 EEL = 24414.4623 VDWAALS = 29897.4891 EELEC = -312252.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 280613.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195526.3838 EKtot = 49821.7620 EPtot = -245348.1458 BOND = 1389.8294 ANGLE = 3812.3999 DIHED = 5420.6258 1-4 NB = 1810.4224 1-4 EEL = 24458.6193 VDWAALS = 29823.5781 EELEC = -312063.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 280614.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195527.1255 EKtot = 49840.7145 EPtot = -245367.8400 BOND = 1417.6010 ANGLE = 3733.0966 DIHED = 5406.7220 1-4 NB = 1774.5224 1-4 EEL = 24341.5715 VDWAALS = 30179.1523 EELEC = -312220.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 280615.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195529.0093 EKtot = 50002.2930 EPtot = -245531.3023 BOND = 1425.4360 ANGLE = 3735.0408 DIHED = 5399.4623 1-4 NB = 1778.6154 1-4 EEL = 24431.6484 VDWAALS = 30061.4708 EELEC = -312362.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 280616.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195527.3009 EKtot = 49890.2359 EPtot = -245417.5367 BOND = 1408.9938 ANGLE = 3727.6607 DIHED = 5430.6147 1-4 NB = 1788.9672 1-4 EEL = 24414.5932 VDWAALS = 29938.7990 EELEC = -312127.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 280617.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195524.4949 EKtot = 49708.9940 EPtot = -245233.4889 BOND = 1363.2518 ANGLE = 3876.0703 DIHED = 5408.2315 1-4 NB = 1781.2029 1-4 EEL = 24471.0168 VDWAALS = 29753.9800 EELEC = -311887.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 280618.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195524.5952 EKtot = 49892.8371 EPtot = -245417.4323 BOND = 1523.3947 ANGLE = 3754.1778 DIHED = 5403.9079 1-4 NB = 1775.7054 1-4 EEL = 24361.0821 VDWAALS = 29909.6898 EELEC = -312145.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 280619.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195526.7780 EKtot = 50158.4693 EPtot = -245685.2473 BOND = 1375.4727 ANGLE = 3857.1392 DIHED = 5417.2165 1-4 NB = 1774.4925 1-4 EEL = 24338.9156 VDWAALS = 30039.9039 EELEC = -312488.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 280620.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195525.5104 EKtot = 49848.5065 EPtot = -245374.0169 BOND = 1398.2243 ANGLE = 3804.0498 DIHED = 5415.7028 1-4 NB = 1762.5602 1-4 EEL = 24429.3657 VDWAALS = 30329.0036 EELEC = -312512.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 280621.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195524.8921 EKtot = 49802.0039 EPtot = -245326.8960 BOND = 1439.3307 ANGLE = 3765.1937 DIHED = 5418.4602 1-4 NB = 1757.3798 1-4 EEL = 24339.7924 VDWAALS = 29825.5177 EELEC = -311872.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 280622.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195526.1262 EKtot = 50023.2571 EPtot = -245549.3833 BOND = 1421.7599 ANGLE = 3799.2755 DIHED = 5432.4032 1-4 NB = 1760.4030 1-4 EEL = 24369.7147 VDWAALS = 29893.8857 EELEC = -312226.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 280623.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195525.8611 EKtot = 49956.9028 EPtot = -245482.7639 BOND = 1418.4658 ANGLE = 3759.7230 DIHED = 5405.9102 1-4 NB = 1783.5343 1-4 EEL = 24359.3331 VDWAALS = 29875.0770 EELEC = -312084.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 280624.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195525.7830 EKtot = 50090.5564 EPtot = -245616.3394 BOND = 1388.6076 ANGLE = 3752.9771 DIHED = 5376.0983 1-4 NB = 1803.2086 1-4 EEL = 24421.0777 VDWAALS = 29997.3546 EELEC = -312355.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 280625.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195526.4865 EKtot = 49907.3230 EPtot = -245433.8096 BOND = 1399.7081 ANGLE = 3697.1925 DIHED = 5370.0394 1-4 NB = 1791.8191 1-4 EEL = 24396.4392 VDWAALS = 30197.3281 EELEC = -312286.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 280626.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -195526.6138 EKtot = 50257.3358 EPtot = -245783.9496 BOND = 1388.6415 ANGLE = 3717.9754 DIHED = 5375.0333 1-4 NB = 1785.0742 1-4 EEL = 24393.2373 VDWAALS = 30100.0259 EELEC = -312543.9372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 280627.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195526.0462 EKtot = 49845.7239 EPtot = -245371.7701 BOND = 1359.4512 ANGLE = 3734.2929 DIHED = 5456.1000 1-4 NB = 1779.1962 1-4 EEL = 24388.4937 VDWAALS = 30023.8592 EELEC = -312113.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 280628.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195525.5111 EKtot = 49735.9730 EPtot = -245261.4841 BOND = 1392.0031 ANGLE = 3697.7656 DIHED = 5406.0398 1-4 NB = 1770.6983 1-4 EEL = 24403.4485 VDWAALS = 29698.5256 EELEC = -311629.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 280629.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195525.8678 EKtot = 49903.9933 EPtot = -245429.8611 BOND = 1402.1391 ANGLE = 3715.4984 DIHED = 5402.5020 1-4 NB = 1797.3781 1-4 EEL = 24383.8300 VDWAALS = 30090.8774 EELEC = -312222.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 280630.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195526.0826 EKtot = 49893.2883 EPtot = -245419.3709 BOND = 1436.4236 ANGLE = 3744.0910 DIHED = 5395.1852 1-4 NB = 1787.2469 1-4 EEL = 24400.1743 VDWAALS = 29869.7382 EELEC = -312052.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 280631.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195524.9128 EKtot = 49848.7395 EPtot = -245373.6523 BOND = 1394.7164 ANGLE = 3784.6772 DIHED = 5409.5040 1-4 NB = 1777.1872 1-4 EEL = 24440.6912 VDWAALS = 29556.2932 EELEC = -311736.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 280632.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195526.2610 EKtot = 49785.2756 EPtot = -245311.5366 BOND = 1409.2064 ANGLE = 3599.2494 DIHED = 5412.4682 1-4 NB = 1802.6904 1-4 EEL = 24405.9232 VDWAALS = 30039.4806 EELEC = -311980.5548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 280633.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195526.4635 EKtot = 49789.1654 EPtot = -245315.6289 BOND = 1392.3884 ANGLE = 3665.9432 DIHED = 5364.7467 1-4 NB = 1808.4922 1-4 EEL = 24466.5830 VDWAALS = 29531.1271 EELEC = -311544.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 280634.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195524.8865 EKtot = 49634.3579 EPtot = -245159.2444 BOND = 1502.0058 ANGLE = 3688.3507 DIHED = 5354.7998 1-4 NB = 1766.3199 1-4 EEL = 24402.0456 VDWAALS = 30165.1462 EELEC = -312037.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 280635.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195526.7165 EKtot = 49987.2533 EPtot = -245513.9698 BOND = 1362.0806 ANGLE = 3728.7624 DIHED = 5389.3512 1-4 NB = 1787.8403 1-4 EEL = 24407.6423 VDWAALS = 30382.8179 EELEC = -312572.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 280636.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195525.5193 EKtot = 49818.2249 EPtot = -245343.7442 BOND = 1407.8418 ANGLE = 3738.3186 DIHED = 5425.9859 1-4 NB = 1790.4908 1-4 EEL = 24500.5738 VDWAALS = 29919.8028 EELEC = -312126.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 280637.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195525.9393 EKtot = 49854.6177 EPtot = -245380.5570 BOND = 1428.5595 ANGLE = 3776.3719 DIHED = 5378.8295 1-4 NB = 1811.5167 1-4 EEL = 24472.8702 VDWAALS = 29943.9102 EELEC = -312192.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 280638.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195525.3034 EKtot = 49999.2243 EPtot = -245524.5277 BOND = 1423.0618 ANGLE = 3693.7868 DIHED = 5422.1588 1-4 NB = 1790.3944 1-4 EEL = 24395.6522 VDWAALS = 29657.2344 EELEC = -311906.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 280639.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195526.5078 EKtot = 49932.6737 EPtot = -245459.1815 BOND = 1409.9521 ANGLE = 3763.1134 DIHED = 5419.1994 1-4 NB = 1795.4706 1-4 EEL = 24423.5483 VDWAALS = 29654.8869 EELEC = -311925.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 280640.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195525.5690 EKtot = 49751.8564 EPtot = -245277.4253 BOND = 1415.4354 ANGLE = 3732.5561 DIHED = 5433.9953 1-4 NB = 1775.5002 1-4 EEL = 24357.6820 VDWAALS = 29841.6681 EELEC = -311834.2624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 280641.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195524.1982 EKtot = 49970.4741 EPtot = -245494.6724 BOND = 1471.4232 ANGLE = 3733.2483 DIHED = 5402.0053 1-4 NB = 1794.3602 1-4 EEL = 24477.0611 VDWAALS = 29354.0486 EELEC = -311726.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 280642.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195525.7411 EKtot = 50058.2272 EPtot = -245583.9683 BOND = 1403.1354 ANGLE = 3648.8653 DIHED = 5394.7470 1-4 NB = 1768.0346 1-4 EEL = 24438.1706 VDWAALS = 29918.5449 EELEC = -312155.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 280643.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195525.4281 EKtot = 49989.9915 EPtot = -245515.4196 BOND = 1393.8342 ANGLE = 3750.8926 DIHED = 5421.8072 1-4 NB = 1745.0074 1-4 EEL = 24410.4278 VDWAALS = 29991.5540 EELEC = -312228.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 280644.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195527.0894 EKtot = 49962.9705 EPtot = -245490.0599 BOND = 1383.3312 ANGLE = 3722.8513 DIHED = 5389.2911 1-4 NB = 1782.8700 1-4 EEL = 24408.2510 VDWAALS = 30230.0989 EELEC = -312406.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 280645.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195527.1318 EKtot = 50082.0883 EPtot = -245609.2201 BOND = 1373.4345 ANGLE = 3633.7100 DIHED = 5384.2681 1-4 NB = 1842.0356 1-4 EEL = 24466.8616 VDWAALS = 29818.0354 EELEC = -312127.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 280646.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.0117 EKtot = 49911.4988 EPtot = -245437.5105 BOND = 1410.7381 ANGLE = 3668.1502 DIHED = 5366.0647 1-4 NB = 1785.5224 1-4 EEL = 24485.0754 VDWAALS = 29875.3575 EELEC = -312028.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 280647.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195526.1870 EKtot = 50038.6715 EPtot = -245564.8586 BOND = 1418.3260 ANGLE = 3712.2319 DIHED = 5376.6258 1-4 NB = 1787.8192 1-4 EEL = 24432.9309 VDWAALS = 29524.5486 EELEC = -311817.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 280648.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195524.7774 EKtot = 49964.0311 EPtot = -245488.8084 BOND = 1420.9272 ANGLE = 3798.9529 DIHED = 5375.0629 1-4 NB = 1771.6253 1-4 EEL = 24380.5584 VDWAALS = 29668.7782 EELEC = -311904.7132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 280649.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -195522.9562 EKtot = 49602.5080 EPtot = -245125.4642 BOND = 1381.1830 ANGLE = 3747.1957 DIHED = 5418.2798 1-4 NB = 1785.5489 1-4 EEL = 24366.6544 VDWAALS = 29466.7330 EELEC = -311291.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 280650.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195524.4805 EKtot = 49784.2520 EPtot = -245308.7325 BOND = 1407.7746 ANGLE = 3736.3845 DIHED = 5360.9159 1-4 NB = 1755.8551 1-4 EEL = 24411.4576 VDWAALS = 29825.8660 EELEC = -311806.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 280651.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195526.0604 EKtot = 50213.0891 EPtot = -245739.1496 BOND = 1425.9018 ANGLE = 3653.8917 DIHED = 5399.8418 1-4 NB = 1815.0068 1-4 EEL = 24381.5183 VDWAALS = 30498.7161 EELEC = -312914.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 280652.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195523.9071 EKtot = 49911.8351 EPtot = -245435.7422 BOND = 1364.8019 ANGLE = 3763.1683 DIHED = 5405.9083 1-4 NB = 1772.2730 1-4 EEL = 24410.9538 VDWAALS = 29918.2057 EELEC = -312071.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 280653.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195524.1830 EKtot = 49987.9773 EPtot = -245512.1603 BOND = 1406.1616 ANGLE = 3718.0233 DIHED = 5419.2726 1-4 NB = 1768.9059 1-4 EEL = 24420.3012 VDWAALS = 29770.1919 EELEC = -312015.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 280654.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195523.2407 EKtot = 49837.1847 EPtot = -245360.4254 BOND = 1408.1961 ANGLE = 3778.0114 DIHED = 5410.8633 1-4 NB = 1774.5203 1-4 EEL = 24381.6797 VDWAALS = 29714.2928 EELEC = -311827.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 280655.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.8862 EKtot = 49843.2308 EPtot = -245368.1170 BOND = 1378.7603 ANGLE = 3674.7043 DIHED = 5364.3596 1-4 NB = 1796.9603 1-4 EEL = 24451.2910 VDWAALS = 29593.0604 EELEC = -311627.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 280656.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195525.5129 EKtot = 49707.3875 EPtot = -245232.9004 BOND = 1355.4005 ANGLE = 3750.5601 DIHED = 5389.8301 1-4 NB = 1796.9385 1-4 EEL = 24409.4131 VDWAALS = 30132.7414 EELEC = -312067.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 280657.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195524.9716 EKtot = 50055.1889 EPtot = -245580.1605 BOND = 1407.5181 ANGLE = 3730.5903 DIHED = 5390.1419 1-4 NB = 1782.9078 1-4 EEL = 24372.3585 VDWAALS = 30317.3186 EELEC = -312580.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 280658.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195525.2437 EKtot = 49959.8628 EPtot = -245485.1065 BOND = 1394.0778 ANGLE = 3714.6042 DIHED = 5446.6132 1-4 NB = 1778.5709 1-4 EEL = 24398.7640 VDWAALS = 29467.5050 EELEC = -311685.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 280659.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195523.9100 EKtot = 49776.9750 EPtot = -245300.8849 BOND = 1373.6882 ANGLE = 3737.2602 DIHED = 5387.9708 1-4 NB = 1766.3205 1-4 EEL = 24474.6781 VDWAALS = 29655.8888 EELEC = -311696.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 280660.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195524.9015 EKtot = 49798.1021 EPtot = -245323.0037 BOND = 1419.3452 ANGLE = 3711.2464 DIHED = 5442.8871 1-4 NB = 1765.7192 1-4 EEL = 24402.0195 VDWAALS = 29816.7792 EELEC = -311881.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 280661.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195524.5073 EKtot = 49811.8475 EPtot = -245336.3549 BOND = 1405.8135 ANGLE = 3742.3456 DIHED = 5406.1307 1-4 NB = 1757.6410 1-4 EEL = 24381.3103 VDWAALS = 29868.2543 EELEC = -311897.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 280662.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195524.2725 EKtot = 50025.4026 EPtot = -245549.6751 BOND = 1408.1630 ANGLE = 3683.7621 DIHED = 5356.6662 1-4 NB = 1795.6377 1-4 EEL = 24376.4625 VDWAALS = 30318.0221 EELEC = -312488.3887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 280663.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195525.6753 EKtot = 49760.8500 EPtot = -245286.5252 BOND = 1403.6230 ANGLE = 3676.2002 DIHED = 5401.2142 1-4 NB = 1793.9626 1-4 EEL = 24373.5298 VDWAALS = 29430.4800 EELEC = -311365.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 280664.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195524.6138 EKtot = 49821.7199 EPtot = -245346.3337 BOND = 1364.5969 ANGLE = 3682.9903 DIHED = 5400.1913 1-4 NB = 1819.4638 1-4 EEL = 24432.8108 VDWAALS = 30026.6576 EELEC = -312073.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 280665.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195524.0516 EKtot = 49756.8542 EPtot = -245280.9058 BOND = 1382.3299 ANGLE = 3702.0598 DIHED = 5384.3049 1-4 NB = 1758.0638 1-4 EEL = 24365.4509 VDWAALS = 30092.1326 EELEC = -311965.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 280666.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195525.5116 EKtot = 49987.8422 EPtot = -245513.3538 BOND = 1379.0024 ANGLE = 3747.1078 DIHED = 5351.6460 1-4 NB = 1771.2309 1-4 EEL = 24355.7449 VDWAALS = 29795.6398 EELEC = -311913.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 280667.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195524.3998 EKtot = 49928.7603 EPtot = -245453.1601 BOND = 1391.5113 ANGLE = 3732.8531 DIHED = 5347.6216 1-4 NB = 1769.2264 1-4 EEL = 24411.8970 VDWAALS = 30146.0080 EELEC = -312252.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 280668.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195524.8590 EKtot = 49940.0241 EPtot = -245464.8831 BOND = 1367.9523 ANGLE = 3744.1114 DIHED = 5382.1700 1-4 NB = 1783.8786 1-4 EEL = 24450.5012 VDWAALS = 29896.9736 EELEC = -312090.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 280669.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195524.7543 EKtot = 50168.5688 EPtot = -245693.3231 BOND = 1360.3736 ANGLE = 3736.6588 DIHED = 5391.4028 1-4 NB = 1794.6260 1-4 EEL = 24413.5911 VDWAALS = 30179.5541 EELEC = -312569.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 280670.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195526.5035 EKtot = 50180.3767 EPtot = -245706.8802 BOND = 1430.1767 ANGLE = 3719.0122 DIHED = 5429.7805 1-4 NB = 1781.3540 1-4 EEL = 24342.2805 VDWAALS = 30189.5678 EELEC = -312599.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 280671.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195527.1279 EKtot = 50123.4388 EPtot = -245650.5667 BOND = 1417.8666 ANGLE = 3718.1916 DIHED = 5356.3199 1-4 NB = 1794.6402 1-4 EEL = 24342.2016 VDWAALS = 30200.3226 EELEC = -312480.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 280672.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195524.6998 EKtot = 49924.0287 EPtot = -245448.7285 BOND = 1457.0144 ANGLE = 3693.4920 DIHED = 5375.9433 1-4 NB = 1779.5613 1-4 EEL = 24401.1871 VDWAALS = 29773.8846 EELEC = -311929.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 280673.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195525.0370 EKtot = 49996.1638 EPtot = -245521.2008 BOND = 1407.2035 ANGLE = 3717.4984 DIHED = 5392.8757 1-4 NB = 1764.9242 1-4 EEL = 24460.5337 VDWAALS = 29807.2778 EELEC = -312071.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 280674.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.3442 EKtot = 49947.3920 EPtot = -245472.7362 BOND = 1445.0347 ANGLE = 3772.9947 DIHED = 5407.6240 1-4 NB = 1755.2102 1-4 EEL = 24366.9134 VDWAALS = 29674.7312 EELEC = -311895.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 280675.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195524.9967 EKtot = 49813.0599 EPtot = -245338.0566 BOND = 1423.4717 ANGLE = 3674.7627 DIHED = 5390.7043 1-4 NB = 1776.1007 1-4 EEL = 24443.2114 VDWAALS = 29797.8857 EELEC = -311844.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 280676.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195525.8852 EKtot = 50014.3386 EPtot = -245540.2238 BOND = 1380.7144 ANGLE = 3707.0655 DIHED = 5393.8160 1-4 NB = 1776.0460 1-4 EEL = 24403.6246 VDWAALS = 29856.7689 EELEC = -312058.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 280677.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195526.9994 EKtot = 50157.0508 EPtot = -245684.0501 BOND = 1434.7688 ANGLE = 3679.0568 DIHED = 5420.6917 1-4 NB = 1781.8081 1-4 EEL = 24361.0036 VDWAALS = 30057.8296 EELEC = -312419.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 280678.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195525.7601 EKtot = 50095.6875 EPtot = -245621.4476 BOND = 1414.3674 ANGLE = 3698.3393 DIHED = 5380.6641 1-4 NB = 1790.8892 1-4 EEL = 24367.6278 VDWAALS = 30115.3679 EELEC = -312388.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 280679.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195524.4354 EKtot = 49721.4480 EPtot = -245245.8834 BOND = 1395.8802 ANGLE = 3707.8991 DIHED = 5393.2464 1-4 NB = 1787.6122 1-4 EEL = 24435.8989 VDWAALS = 30358.6088 EELEC = -312325.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 280680.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195524.9002 EKtot = 49798.1041 EPtot = -245323.0043 BOND = 1407.3344 ANGLE = 3717.1371 DIHED = 5412.2950 1-4 NB = 1769.6824 1-4 EEL = 24426.4545 VDWAALS = 29915.1136 EELEC = -311971.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 280681.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195526.9364 EKtot = 50054.7246 EPtot = -245581.6610 BOND = 1390.3718 ANGLE = 3699.4304 DIHED = 5401.1894 1-4 NB = 1779.8216 1-4 EEL = 24402.0985 VDWAALS = 29973.0313 EELEC = -312227.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 280682.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195525.5094 EKtot = 49720.0898 EPtot = -245245.5992 BOND = 1399.3453 ANGLE = 3722.8337 DIHED = 5357.0743 1-4 NB = 1801.1801 1-4 EEL = 24433.9863 VDWAALS = 29166.9939 EELEC = -311127.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 280683.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195525.5188 EKtot = 49953.4392 EPtot = -245478.9580 BOND = 1401.9354 ANGLE = 3733.9351 DIHED = 5396.8494 1-4 NB = 1756.9285 1-4 EEL = 24311.2205 VDWAALS = 30480.8700 EELEC = -312560.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 280684.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195525.5484 EKtot = 49813.1321 EPtot = -245338.6805 BOND = 1389.5072 ANGLE = 3738.8371 DIHED = 5337.7571 1-4 NB = 1783.4885 1-4 EEL = 24425.1329 VDWAALS = 30077.6729 EELEC = -312091.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 280685.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195525.1897 EKtot = 50039.8451 EPtot = -245565.0348 BOND = 1405.7921 ANGLE = 3757.8105 DIHED = 5410.0484 1-4 NB = 1768.7995 1-4 EEL = 24425.6170 VDWAALS = 29970.7852 EELEC = -312303.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 280686.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195525.5400 EKtot = 49753.3203 EPtot = -245278.8602 BOND = 1392.7062 ANGLE = 3752.6417 DIHED = 5357.6533 1-4 NB = 1800.8531 1-4 EEL = 24399.9815 VDWAALS = 29946.5642 EELEC = -311929.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 280687.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195526.1169 EKtot = 50048.7260 EPtot = -245574.8429 BOND = 1409.4752 ANGLE = 3720.8950 DIHED = 5427.0089 1-4 NB = 1761.8302 1-4 EEL = 24342.2670 VDWAALS = 29807.0045 EELEC = -312043.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 280688.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195525.7017 EKtot = 49961.5321 EPtot = -245487.2338 BOND = 1463.7974 ANGLE = 3670.0824 DIHED = 5384.5827 1-4 NB = 1780.0461 1-4 EEL = 24382.1139 VDWAALS = 29771.5290 EELEC = -311939.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 280689.000 TEMP(K) = 304.72 PRESS = 0.0 Etot = -195526.0269 EKtot = 50247.4876 EPtot = -245773.5145 BOND = 1365.2504 ANGLE = 3718.5565 DIHED = 5421.1673 1-4 NB = 1782.3476 1-4 EEL = 24374.6598 VDWAALS = 29998.7019 EELEC = -312434.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 280690.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195525.0221 EKtot = 49993.5265 EPtot = -245518.5485 BOND = 1424.8046 ANGLE = 3863.5898 DIHED = 5409.5570 1-4 NB = 1775.0734 1-4 EEL = 24363.2138 VDWAALS = 30362.0000 EELEC = -312716.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 280691.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195525.8362 EKtot = 49936.0409 EPtot = -245461.8771 BOND = 1353.7768 ANGLE = 3747.3895 DIHED = 5386.7999 1-4 NB = 1765.2902 1-4 EEL = 24436.2646 VDWAALS = 29767.2734 EELEC = -311918.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 280692.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195526.8731 EKtot = 49950.8357 EPtot = -245477.7088 BOND = 1411.2995 ANGLE = 3703.6174 DIHED = 5393.7351 1-4 NB = 1805.0209 1-4 EEL = 24386.2797 VDWAALS = 29970.2147 EELEC = -312147.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 280693.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -195524.6733 EKtot = 50183.0991 EPtot = -245707.7724 BOND = 1403.5354 ANGLE = 3824.4998 DIHED = 5396.4690 1-4 NB = 1799.7725 1-4 EEL = 24370.0065 VDWAALS = 30165.6698 EELEC = -312667.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 280694.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195525.3975 EKtot = 50112.4599 EPtot = -245637.8574 BOND = 1408.6665 ANGLE = 3747.6827 DIHED = 5373.2323 1-4 NB = 1791.1531 1-4 EEL = 24375.6634 VDWAALS = 30110.8184 EELEC = -312445.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 280695.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195524.2732 EKtot = 49791.0072 EPtot = -245315.2804 BOND = 1406.2003 ANGLE = 3735.4876 DIHED = 5408.9042 1-4 NB = 1797.1901 1-4 EEL = 24453.4631 VDWAALS = 29971.1391 EELEC = -312087.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 280696.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195524.6631 EKtot = 50058.6145 EPtot = -245583.2776 BOND = 1444.4799 ANGLE = 3728.6809 DIHED = 5428.0358 1-4 NB = 1779.1220 1-4 EEL = 24432.2653 VDWAALS = 29775.3005 EELEC = -312171.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 280697.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195525.5491 EKtot = 49751.7189 EPtot = -245277.2680 BOND = 1422.3263 ANGLE = 3722.0081 DIHED = 5444.6405 1-4 NB = 1790.2859 1-4 EEL = 24366.4882 VDWAALS = 29705.0119 EELEC = -311728.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 280698.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195524.7191 EKtot = 49834.9807 EPtot = -245359.6998 BOND = 1420.3682 ANGLE = 3749.1317 DIHED = 5431.5085 1-4 NB = 1777.7786 1-4 EEL = 24435.8489 VDWAALS = 29700.0157 EELEC = -311874.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 280699.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195524.6645 EKtot = 49867.4940 EPtot = -245392.1586 BOND = 1414.5831 ANGLE = 3701.4371 DIHED = 5368.7075 1-4 NB = 1776.2198 1-4 EEL = 24402.4114 VDWAALS = 29948.1374 EELEC = -312003.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 280700.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195526.0081 EKtot = 50058.0421 EPtot = -245584.0502 BOND = 1429.1875 ANGLE = 3672.6517 DIHED = 5429.4922 1-4 NB = 1800.0299 1-4 EEL = 24452.0490 VDWAALS = 30078.9193 EELEC = -312446.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 280701.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195524.2205 EKtot = 49816.0833 EPtot = -245340.3038 BOND = 1438.7866 ANGLE = 3721.3133 DIHED = 5387.2459 1-4 NB = 1767.3988 1-4 EEL = 24411.7549 VDWAALS = 30466.9736 EELEC = -312533.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 280702.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -195526.2205 EKtot = 50182.1260 EPtot = -245708.3465 BOND = 1327.6753 ANGLE = 3766.0578 DIHED = 5389.1599 1-4 NB = 1787.7668 1-4 EEL = 24423.2541 VDWAALS = 29790.2103 EELEC = -312192.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 280703.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195525.6459 EKtot = 49866.7124 EPtot = -245392.3582 BOND = 1354.0410 ANGLE = 3719.0310 DIHED = 5362.8625 1-4 NB = 1798.6842 1-4 EEL = 24362.5166 VDWAALS = 29483.1970 EELEC = -311472.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 280704.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195525.3654 EKtot = 49878.3404 EPtot = -245403.7058 BOND = 1415.1057 ANGLE = 3693.8888 DIHED = 5424.4046 1-4 NB = 1787.6621 1-4 EEL = 24454.4164 VDWAALS = 30101.7726 EELEC = -312280.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 280705.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195525.7050 EKtot = 49924.1155 EPtot = -245449.8205 BOND = 1416.5133 ANGLE = 3719.8834 DIHED = 5379.4826 1-4 NB = 1779.9367 1-4 EEL = 24420.0843 VDWAALS = 29783.7950 EELEC = -311949.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 280706.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -195524.2495 EKtot = 49560.9625 EPtot = -245085.2120 BOND = 1416.8634 ANGLE = 3751.1115 DIHED = 5417.0149 1-4 NB = 1803.0064 1-4 EEL = 24417.2450 VDWAALS = 29663.7126 EELEC = -311554.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 280707.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195525.6365 EKtot = 50156.0417 EPtot = -245681.6782 BOND = 1426.2395 ANGLE = 3682.3848 DIHED = 5378.7108 1-4 NB = 1786.5424 1-4 EEL = 24422.1235 VDWAALS = 29942.8233 EELEC = -312320.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 280708.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195525.4616 EKtot = 49869.4044 EPtot = -245394.8660 BOND = 1416.7280 ANGLE = 3754.5170 DIHED = 5367.9047 1-4 NB = 1745.8762 1-4 EEL = 24390.3525 VDWAALS = 30221.3971 EELEC = -312291.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 280709.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195525.9634 EKtot = 49749.9952 EPtot = -245275.9587 BOND = 1396.7762 ANGLE = 3720.9286 DIHED = 5394.8185 1-4 NB = 1810.0538 1-4 EEL = 24387.9024 VDWAALS = 30008.7260 EELEC = -311995.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 280710.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195525.6499 EKtot = 49692.5571 EPtot = -245218.2070 BOND = 1436.1507 ANGLE = 3725.2018 DIHED = 5385.2415 1-4 NB = 1757.1742 1-4 EEL = 24369.8778 VDWAALS = 29822.6767 EELEC = -311714.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 280711.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195523.6774 EKtot = 49646.5993 EPtot = -245170.2766 BOND = 1432.2192 ANGLE = 3732.0536 DIHED = 5317.6342 1-4 NB = 1781.6821 1-4 EEL = 24443.4721 VDWAALS = 30033.2501 EELEC = -311910.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 280712.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195525.4575 EKtot = 49982.0813 EPtot = -245507.5388 BOND = 1386.7429 ANGLE = 3707.1370 DIHED = 5423.4921 1-4 NB = 1749.9396 1-4 EEL = 24403.6439 VDWAALS = 29583.0564 EELEC = -311761.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 280713.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195526.0366 EKtot = 49924.6216 EPtot = -245450.6582 BOND = 1387.8470 ANGLE = 3732.3584 DIHED = 5390.3372 1-4 NB = 1803.7128 1-4 EEL = 24471.8113 VDWAALS = 29975.0847 EELEC = -312211.8097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 280714.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195525.1674 EKtot = 49942.3068 EPtot = -245467.4743 BOND = 1417.8209 ANGLE = 3697.2267 DIHED = 5410.6602 1-4 NB = 1791.1648 1-4 EEL = 24506.0581 VDWAALS = 29626.4450 EELEC = -311916.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 280715.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195526.8246 EKtot = 49971.7756 EPtot = -245498.6002 BOND = 1429.2616 ANGLE = 3762.4349 DIHED = 5409.4351 1-4 NB = 1771.6989 1-4 EEL = 24465.9891 VDWAALS = 30092.7523 EELEC = -312430.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 280716.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195525.1512 EKtot = 50027.1138 EPtot = -245552.2650 BOND = 1464.6242 ANGLE = 3676.1145 DIHED = 5368.7209 1-4 NB = 1746.5879 1-4 EEL = 24380.1682 VDWAALS = 29818.3912 EELEC = -312006.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 280717.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195525.8527 EKtot = 49833.6106 EPtot = -245359.4633 BOND = 1422.8924 ANGLE = 3758.0767 DIHED = 5386.2134 1-4 NB = 1769.4388 1-4 EEL = 24486.1455 VDWAALS = 29878.2850 EELEC = -312060.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 280718.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195526.5019 EKtot = 49897.5276 EPtot = -245424.0295 BOND = 1416.4347 ANGLE = 3724.4856 DIHED = 5405.6209 1-4 NB = 1769.8239 1-4 EEL = 24403.0297 VDWAALS = 29593.3843 EELEC = -311736.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 280719.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195525.9192 EKtot = 49870.9566 EPtot = -245396.8758 BOND = 1392.5360 ANGLE = 3734.6664 DIHED = 5427.8079 1-4 NB = 1786.5044 1-4 EEL = 24471.8177 VDWAALS = 30001.5173 EELEC = -312211.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 280720.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195525.7424 EKtot = 50026.4507 EPtot = -245552.1930 BOND = 1385.5969 ANGLE = 3716.8496 DIHED = 5407.2445 1-4 NB = 1802.7794 1-4 EEL = 24531.1582 VDWAALS = 30109.6644 EELEC = -312505.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 280721.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195525.1394 EKtot = 50036.8320 EPtot = -245561.9714 BOND = 1402.1145 ANGLE = 3715.9684 DIHED = 5407.2815 1-4 NB = 1792.8568 1-4 EEL = 24438.3468 VDWAALS = 29843.4624 EELEC = -312162.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 280722.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195524.1025 EKtot = 49931.7442 EPtot = -245455.8467 BOND = 1429.9899 ANGLE = 3690.2729 DIHED = 5412.3961 1-4 NB = 1792.8267 1-4 EEL = 24462.0907 VDWAALS = 30177.8296 EELEC = -312421.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 280723.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195524.8057 EKtot = 49818.1196 EPtot = -245342.9253 BOND = 1420.5570 ANGLE = 3756.7966 DIHED = 5375.7925 1-4 NB = 1756.9949 1-4 EEL = 24421.8447 VDWAALS = 30141.9818 EELEC = -312216.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 280724.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195526.6618 EKtot = 49768.0677 EPtot = -245294.7295 BOND = 1415.4781 ANGLE = 3679.1776 DIHED = 5414.7633 1-4 NB = 1784.9076 1-4 EEL = 24432.3665 VDWAALS = 29797.4278 EELEC = -311818.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 280725.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195525.9583 EKtot = 49984.5374 EPtot = -245510.4957 BOND = 1380.3463 ANGLE = 3620.1206 DIHED = 5404.9305 1-4 NB = 1791.4812 1-4 EEL = 24472.9308 VDWAALS = 29773.0230 EELEC = -311953.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 280726.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195525.2448 EKtot = 50055.6368 EPtot = -245580.8816 BOND = 1425.7226 ANGLE = 3768.2959 DIHED = 5351.7890 1-4 NB = 1772.0548 1-4 EEL = 24373.5450 VDWAALS = 30172.9601 EELEC = -312445.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 280727.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195527.7053 EKtot = 49987.2118 EPtot = -245514.9171 BOND = 1406.3891 ANGLE = 3731.2595 DIHED = 5438.2056 1-4 NB = 1772.6343 1-4 EEL = 24448.9266 VDWAALS = 29967.2146 EELEC = -312279.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 280728.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195524.2532 EKtot = 49935.7228 EPtot = -245459.9759 BOND = 1442.0612 ANGLE = 3726.8027 DIHED = 5373.6649 1-4 NB = 1784.1077 1-4 EEL = 24491.2726 VDWAALS = 30173.6682 EELEC = -312451.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 280729.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195526.2993 EKtot = 49984.3849 EPtot = -245510.6841 BOND = 1390.7274 ANGLE = 3756.4003 DIHED = 5382.7257 1-4 NB = 1810.4558 1-4 EEL = 24443.3057 VDWAALS = 29952.1212 EELEC = -312246.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 280730.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.2722 EKtot = 49911.4190 EPtot = -245437.6913 BOND = 1350.8825 ANGLE = 3818.1130 DIHED = 5388.8685 1-4 NB = 1789.7782 1-4 EEL = 24420.3781 VDWAALS = 29840.4967 EELEC = -312046.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 280731.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195526.5959 EKtot = 50108.3888 EPtot = -245634.9846 BOND = 1403.7852 ANGLE = 3778.3344 DIHED = 5389.5074 1-4 NB = 1769.3222 1-4 EEL = 24355.3808 VDWAALS = 29632.1374 EELEC = -311963.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 280732.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195525.6330 EKtot = 49977.4839 EPtot = -245503.1169 BOND = 1395.4229 ANGLE = 3803.4298 DIHED = 5404.4208 1-4 NB = 1759.1729 1-4 EEL = 24371.4684 VDWAALS = 30527.9561 EELEC = -312764.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 280733.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195525.4636 EKtot = 50005.9173 EPtot = -245531.3809 BOND = 1426.4839 ANGLE = 3750.0831 DIHED = 5342.5983 1-4 NB = 1794.6654 1-4 EEL = 24481.6534 VDWAALS = 30025.8931 EELEC = -312352.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 280734.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195526.2241 EKtot = 49860.6600 EPtot = -245386.8841 BOND = 1404.4277 ANGLE = 3785.7690 DIHED = 5390.8780 1-4 NB = 1774.6799 1-4 EEL = 24418.6889 VDWAALS = 29578.1009 EELEC = -311739.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 280735.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195526.6900 EKtot = 49932.8499 EPtot = -245459.5399 BOND = 1425.1061 ANGLE = 3706.5205 DIHED = 5403.9897 1-4 NB = 1794.2795 1-4 EEL = 24434.9987 VDWAALS = 30085.0045 EELEC = -312309.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 280736.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195524.6377 EKtot = 49878.7398 EPtot = -245403.3775 BOND = 1391.3731 ANGLE = 3828.2782 DIHED = 5416.9840 1-4 NB = 1777.5569 1-4 EEL = 24372.6868 VDWAALS = 30159.5090 EELEC = -312349.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 280737.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195526.4219 EKtot = 50045.4605 EPtot = -245571.8824 BOND = 1372.2895 ANGLE = 3705.2913 DIHED = 5402.3977 1-4 NB = 1805.6961 1-4 EEL = 24489.5735 VDWAALS = 30093.7044 EELEC = -312440.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 280738.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195526.5325 EKtot = 49920.8825 EPtot = -245447.4149 BOND = 1352.1234 ANGLE = 3773.4754 DIHED = 5393.6704 1-4 NB = 1799.2973 1-4 EEL = 24448.0336 VDWAALS = 30033.8981 EELEC = -312247.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 280739.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195524.3210 EKtot = 50193.5438 EPtot = -245717.8648 BOND = 1424.4451 ANGLE = 3730.2485 DIHED = 5414.9090 1-4 NB = 1782.6148 1-4 EEL = 24293.6701 VDWAALS = 30443.6818 EELEC = -312807.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 280740.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195526.0971 EKtot = 49948.6183 EPtot = -245474.7154 BOND = 1419.1596 ANGLE = 3759.7791 DIHED = 5393.1461 1-4 NB = 1782.3858 1-4 EEL = 24358.9783 VDWAALS = 29867.6313 EELEC = -312055.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 280741.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195525.6791 EKtot = 49863.2081 EPtot = -245388.8872 BOND = 1447.5517 ANGLE = 3743.9817 DIHED = 5398.3293 1-4 NB = 1787.8611 1-4 EEL = 24356.6097 VDWAALS = 29472.7468 EELEC = -311595.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 280742.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195526.8152 EKtot = 49922.5614 EPtot = -245449.3766 BOND = 1439.6609 ANGLE = 3734.8496 DIHED = 5403.4063 1-4 NB = 1773.2705 1-4 EEL = 24418.8929 VDWAALS = 29778.9272 EELEC = -311998.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 280743.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195526.1970 EKtot = 50126.4084 EPtot = -245652.6054 BOND = 1418.5228 ANGLE = 3740.8735 DIHED = 5427.6448 1-4 NB = 1794.1236 1-4 EEL = 24427.7076 VDWAALS = 29753.9665 EELEC = -312215.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 280744.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195525.2361 EKtot = 49732.0539 EPtot = -245257.2900 BOND = 1361.7260 ANGLE = 3750.6646 DIHED = 5417.1371 1-4 NB = 1800.8412 1-4 EEL = 24434.3800 VDWAALS = 29742.9315 EELEC = -311764.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 280745.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195525.8233 EKtot = 49928.8275 EPtot = -245454.6507 BOND = 1411.2946 ANGLE = 3727.5819 DIHED = 5379.1918 1-4 NB = 1785.4912 1-4 EEL = 24398.0665 VDWAALS = 29983.7235 EELEC = -312140.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 280746.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195525.7057 EKtot = 50062.5687 EPtot = -245588.2744 BOND = 1421.1912 ANGLE = 3717.9792 DIHED = 5410.3017 1-4 NB = 1763.2812 1-4 EEL = 24381.1808 VDWAALS = 29564.7623 EELEC = -311846.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 280747.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195526.8297 EKtot = 49948.3820 EPtot = -245475.2116 BOND = 1398.7178 ANGLE = 3738.2498 DIHED = 5418.4089 1-4 NB = 1801.4926 1-4 EEL = 24409.2503 VDWAALS = 29815.7935 EELEC = -312057.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 280748.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195523.4191 EKtot = 50072.2218 EPtot = -245595.6409 BOND = 1373.7561 ANGLE = 3867.0582 DIHED = 5394.4449 1-4 NB = 1781.6091 1-4 EEL = 24428.0067 VDWAALS = 29852.9258 EELEC = -312293.4416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 280749.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195525.0982 EKtot = 49942.8505 EPtot = -245467.9488 BOND = 1427.7238 ANGLE = 3695.5029 DIHED = 5391.8222 1-4 NB = 1791.0703 1-4 EEL = 24391.4671 VDWAALS = 29791.1413 EELEC = -311956.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 280750.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.0689 EKtot = 49963.2570 EPtot = -245488.3258 BOND = 1439.8766 ANGLE = 3723.3722 DIHED = 5406.2470 1-4 NB = 1773.1443 1-4 EEL = 24437.4608 VDWAALS = 29863.8200 EELEC = -312132.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 280751.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195525.3853 EKtot = 50009.4085 EPtot = -245534.7938 BOND = 1391.5175 ANGLE = 3759.1794 DIHED = 5441.4557 1-4 NB = 1762.9003 1-4 EEL = 24414.7042 VDWAALS = 29980.4594 EELEC = -312285.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 280752.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195526.0057 EKtot = 49810.6455 EPtot = -245336.6513 BOND = 1408.0693 ANGLE = 3711.8328 DIHED = 5430.6201 1-4 NB = 1780.1633 1-4 EEL = 24396.0215 VDWAALS = 30046.5358 EELEC = -312109.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 280753.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195526.2123 EKtot = 49927.0529 EPtot = -245453.2652 BOND = 1417.7244 ANGLE = 3801.4979 DIHED = 5413.3461 1-4 NB = 1748.3929 1-4 EEL = 24334.4770 VDWAALS = 30017.1457 EELEC = -312185.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 280754.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195526.2886 EKtot = 49981.7611 EPtot = -245508.0497 BOND = 1408.6368 ANGLE = 3762.5157 DIHED = 5429.1922 1-4 NB = 1778.4150 1-4 EEL = 24476.4546 VDWAALS = 29904.5632 EELEC = -312267.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 280755.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195526.7876 EKtot = 50013.0536 EPtot = -245539.8412 BOND = 1403.0671 ANGLE = 3761.5145 DIHED = 5397.3905 1-4 NB = 1780.7406 1-4 EEL = 24374.5154 VDWAALS = 29417.4947 EELEC = -311674.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 280756.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195526.0386 EKtot = 49895.8198 EPtot = -245421.8584 BOND = 1367.2282 ANGLE = 3737.2996 DIHED = 5380.9628 1-4 NB = 1808.4737 1-4 EEL = 24427.3177 VDWAALS = 29980.6865 EELEC = -312123.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 280757.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195525.4828 EKtot = 49688.0402 EPtot = -245213.5231 BOND = 1408.8302 ANGLE = 3853.2004 DIHED = 5399.2967 1-4 NB = 1802.2958 1-4 EEL = 24394.2377 VDWAALS = 29484.7944 EELEC = -311556.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 280758.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195527.7341 EKtot = 50014.5473 EPtot = -245542.2814 BOND = 1406.1917 ANGLE = 3787.8680 DIHED = 5374.9010 1-4 NB = 1765.9017 1-4 EEL = 24372.3331 VDWAALS = 29798.9836 EELEC = -312048.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 280759.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195525.4624 EKtot = 50012.3768 EPtot = -245537.8392 BOND = 1458.9168 ANGLE = 3690.6201 DIHED = 5397.0402 1-4 NB = 1779.7377 1-4 EEL = 24485.2090 VDWAALS = 29948.6880 EELEC = -312298.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 280760.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195526.2386 EKtot = 50051.9041 EPtot = -245578.1427 BOND = 1445.6402 ANGLE = 3695.7008 DIHED = 5389.0822 1-4 NB = 1776.5725 1-4 EEL = 24423.4578 VDWAALS = 29977.2685 EELEC = -312285.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 280761.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195525.8022 EKtot = 49903.5982 EPtot = -245429.4004 BOND = 1384.8024 ANGLE = 3790.2639 DIHED = 5389.0416 1-4 NB = 1799.1882 1-4 EEL = 24450.2611 VDWAALS = 29765.7567 EELEC = -312008.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 280762.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.8845 EKtot = 49885.4094 EPtot = -245410.2939 BOND = 1422.6505 ANGLE = 3735.7850 DIHED = 5385.3319 1-4 NB = 1799.1235 1-4 EEL = 24401.0243 VDWAALS = 29667.3271 EELEC = -311821.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 280763.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195525.6602 EKtot = 49688.0705 EPtot = -245213.7307 BOND = 1388.9498 ANGLE = 3731.9831 DIHED = 5397.1325 1-4 NB = 1784.9002 1-4 EEL = 24462.7461 VDWAALS = 29861.8434 EELEC = -311841.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 280764.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195524.3992 EKtot = 49881.3565 EPtot = -245405.7557 BOND = 1416.5413 ANGLE = 3716.5283 DIHED = 5355.5729 1-4 NB = 1746.5818 1-4 EEL = 24411.2050 VDWAALS = 30000.2881 EELEC = -312052.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 280765.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195524.1707 EKtot = 49891.3389 EPtot = -245415.5097 BOND = 1418.3563 ANGLE = 3794.2977 DIHED = 5396.9712 1-4 NB = 1757.5050 1-4 EEL = 24360.5094 VDWAALS = 30027.8150 EELEC = -312170.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 280766.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195525.9817 EKtot = 50022.6224 EPtot = -245548.6041 BOND = 1418.0605 ANGLE = 3628.2593 DIHED = 5377.1471 1-4 NB = 1778.7235 1-4 EEL = 24445.9289 VDWAALS = 29885.7876 EELEC = -312082.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 280767.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195526.0455 EKtot = 50049.4780 EPtot = -245575.5235 BOND = 1369.6717 ANGLE = 3710.3332 DIHED = 5360.1210 1-4 NB = 1810.6321 1-4 EEL = 24424.4421 VDWAALS = 29705.9686 EELEC = -311956.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 280768.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195525.2352 EKtot = 49960.4698 EPtot = -245485.7050 BOND = 1402.3804 ANGLE = 3711.8513 DIHED = 5410.1610 1-4 NB = 1782.8404 1-4 EEL = 24440.6583 VDWAALS = 29855.7657 EELEC = -312089.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 280769.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195525.7863 EKtot = 49869.7542 EPtot = -245395.5405 BOND = 1395.2041 ANGLE = 3611.1563 DIHED = 5345.3602 1-4 NB = 1778.2663 1-4 EEL = 24462.6261 VDWAALS = 29561.5390 EELEC = -311549.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 280770.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195524.2624 EKtot = 49836.3498 EPtot = -245360.6122 BOND = 1392.5350 ANGLE = 3704.7599 DIHED = 5386.9804 1-4 NB = 1779.7780 1-4 EEL = 24342.5677 VDWAALS = 30025.0674 EELEC = -311992.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 280771.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195525.3240 EKtot = 49905.4821 EPtot = -245430.8061 BOND = 1410.1596 ANGLE = 3742.3006 DIHED = 5379.0394 1-4 NB = 1789.1047 1-4 EEL = 24510.0559 VDWAALS = 30084.3095 EELEC = -312345.7759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 280772.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195526.0426 EKtot = 49938.0588 EPtot = -245464.1015 BOND = 1441.2908 ANGLE = 3710.8212 DIHED = 5360.3869 1-4 NB = 1781.2343 1-4 EEL = 24435.6827 VDWAALS = 29769.7224 EELEC = -311963.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 280773.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195526.1360 EKtot = 49941.3990 EPtot = -245467.5350 BOND = 1386.3690 ANGLE = 3708.4288 DIHED = 5376.7859 1-4 NB = 1788.2548 1-4 EEL = 24456.8930 VDWAALS = 29793.0509 EELEC = -311977.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 280774.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195525.6775 EKtot = 50117.7084 EPtot = -245643.3859 BOND = 1427.8820 ANGLE = 3695.6706 DIHED = 5403.7043 1-4 NB = 1787.5668 1-4 EEL = 24361.2908 VDWAALS = 30105.0627 EELEC = -312424.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 280775.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195525.2370 EKtot = 49785.6511 EPtot = -245310.8881 BOND = 1428.4225 ANGLE = 3762.2624 DIHED = 5429.8295 1-4 NB = 1765.9508 1-4 EEL = 24367.0271 VDWAALS = 29902.8986 EELEC = -311967.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 280776.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195528.4152 EKtot = 50107.1160 EPtot = -245635.5311 BOND = 1354.8990 ANGLE = 3681.6823 DIHED = 5372.5624 1-4 NB = 1799.0117 1-4 EEL = 24415.1652 VDWAALS = 29761.8349 EELEC = -312020.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 280777.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195525.6343 EKtot = 49894.6940 EPtot = -245420.3283 BOND = 1460.1782 ANGLE = 3746.7029 DIHED = 5382.0712 1-4 NB = 1795.3881 1-4 EEL = 24387.7303 VDWAALS = 29904.3832 EELEC = -312096.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 280778.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195526.4280 EKtot = 49853.2081 EPtot = -245379.6362 BOND = 1430.2653 ANGLE = 3612.5465 DIHED = 5387.5096 1-4 NB = 1769.8339 1-4 EEL = 24439.9439 VDWAALS = 29713.6927 EELEC = -311733.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 280779.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195525.4160 EKtot = 49998.6158 EPtot = -245524.0318 BOND = 1418.1055 ANGLE = 3717.4801 DIHED = 5387.2539 1-4 NB = 1754.8559 1-4 EEL = 24417.8877 VDWAALS = 30065.9922 EELEC = -312285.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 280780.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195525.9130 EKtot = 49786.8945 EPtot = -245312.8075 BOND = 1369.6795 ANGLE = 3734.8167 DIHED = 5399.3049 1-4 NB = 1787.7334 1-4 EEL = 24465.2912 VDWAALS = 29877.0520 EELEC = -311946.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 280781.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195526.5591 EKtot = 50133.5288 EPtot = -245660.0879 BOND = 1384.0316 ANGLE = 3679.3868 DIHED = 5415.0012 1-4 NB = 1782.3576 1-4 EEL = 24441.5945 VDWAALS = 29872.0272 EELEC = -312234.4868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 280782.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195526.5083 EKtot = 49677.7430 EPtot = -245204.2512 BOND = 1380.6951 ANGLE = 3648.1564 DIHED = 5394.3118 1-4 NB = 1768.3525 1-4 EEL = 24469.1930 VDWAALS = 29782.0820 EELEC = -311647.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 280783.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195525.5026 EKtot = 50000.3862 EPtot = -245525.8888 BOND = 1359.8307 ANGLE = 3656.8044 DIHED = 5371.8172 1-4 NB = 1780.2766 1-4 EEL = 24458.4585 VDWAALS = 30342.3308 EELEC = -312495.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 280784.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.1960 EKtot = 49753.8622 EPtot = -245278.0582 BOND = 1380.1229 ANGLE = 3705.0704 DIHED = 5369.0777 1-4 NB = 1784.6222 1-4 EEL = 24480.4364 VDWAALS = 30054.7526 EELEC = -312052.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 280785.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195524.5664 EKtot = 49922.1254 EPtot = -245446.6918 BOND = 1400.5468 ANGLE = 3693.7823 DIHED = 5373.3068 1-4 NB = 1801.1417 1-4 EEL = 24432.4498 VDWAALS = 29632.4640 EELEC = -311780.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 280786.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195524.9836 EKtot = 49784.2770 EPtot = -245309.2606 BOND = 1386.7171 ANGLE = 3714.0405 DIHED = 5359.2787 1-4 NB = 1780.7437 1-4 EEL = 24400.4727 VDWAALS = 29821.0366 EELEC = -311771.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 280787.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195524.2408 EKtot = 49926.6730 EPtot = -245450.9139 BOND = 1412.4733 ANGLE = 3706.9603 DIHED = 5363.0901 1-4 NB = 1778.2772 1-4 EEL = 24360.0793 VDWAALS = 29745.0538 EELEC = -311816.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 280788.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195527.5604 EKtot = 49948.5082 EPtot = -245476.0686 BOND = 1380.6387 ANGLE = 3668.5588 DIHED = 5368.2120 1-4 NB = 1771.8324 1-4 EEL = 24399.6796 VDWAALS = 29993.3539 EELEC = -312058.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 280789.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195525.2235 EKtot = 49630.9462 EPtot = -245156.1697 BOND = 1385.8543 ANGLE = 3683.9289 DIHED = 5419.1148 1-4 NB = 1793.6569 1-4 EEL = 24397.8099 VDWAALS = 29521.0257 EELEC = -311357.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 280790.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195525.3729 EKtot = 50034.4304 EPtot = -245559.8033 BOND = 1409.8078 ANGLE = 3709.4463 DIHED = 5351.8317 1-4 NB = 1776.1454 1-4 EEL = 24346.2281 VDWAALS = 30031.4546 EELEC = -312184.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 280791.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195524.0693 EKtot = 49814.3061 EPtot = -245338.3755 BOND = 1400.5995 ANGLE = 3726.3765 DIHED = 5402.9952 1-4 NB = 1791.6508 1-4 EEL = 24415.5338 VDWAALS = 30138.7892 EELEC = -312214.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 280792.000 TEMP(K) = 305.12 PRESS = 0.0 Etot = -195525.9319 EKtot = 50313.9019 EPtot = -245839.8338 BOND = 1352.6585 ANGLE = 3739.2958 DIHED = 5415.4091 1-4 NB = 1776.0988 1-4 EEL = 24434.4592 VDWAALS = 29850.1170 EELEC = -312407.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 280793.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195526.1065 EKtot = 49959.1274 EPtot = -245485.2339 BOND = 1354.1465 ANGLE = 3726.2371 DIHED = 5403.6881 1-4 NB = 1799.7372 1-4 EEL = 24494.5878 VDWAALS = 29606.6443 EELEC = -311870.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 280794.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.8628 EKtot = 49754.0826 EPtot = -245278.9454 BOND = 1444.1294 ANGLE = 3753.4608 DIHED = 5382.3957 1-4 NB = 1747.5662 1-4 EEL = 24335.2130 VDWAALS = 29879.8770 EELEC = -311821.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 280795.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195525.4105 EKtot = 49706.1832 EPtot = -245231.5937 BOND = 1432.0336 ANGLE = 3694.4591 DIHED = 5384.8826 1-4 NB = 1784.3230 1-4 EEL = 24417.3557 VDWAALS = 29938.2398 EELEC = -311882.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 280796.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195525.4565 EKtot = 49940.8887 EPtot = -245466.3453 BOND = 1441.4119 ANGLE = 3698.0509 DIHED = 5380.5652 1-4 NB = 1762.5449 1-4 EEL = 24343.9764 VDWAALS = 29726.8622 EELEC = -311819.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 280797.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195523.5091 EKtot = 49900.7516 EPtot = -245424.2608 BOND = 1423.5767 ANGLE = 3699.1889 DIHED = 5398.6839 1-4 NB = 1779.6943 1-4 EEL = 24352.8610 VDWAALS = 29875.8043 EELEC = -311954.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 280798.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195524.9651 EKtot = 49919.6309 EPtot = -245444.5960 BOND = 1389.5463 ANGLE = 3756.5887 DIHED = 5388.6251 1-4 NB = 1774.6828 1-4 EEL = 24408.3622 VDWAALS = 30050.0306 EELEC = -312212.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 280799.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195526.1178 EKtot = 49982.9222 EPtot = -245509.0400 BOND = 1434.5877 ANGLE = 3668.8300 DIHED = 5403.6003 1-4 NB = 1779.6707 1-4 EEL = 24431.3179 VDWAALS = 30178.1652 EELEC = -312405.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 280800.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195525.0274 EKtot = 49980.1116 EPtot = -245505.1390 BOND = 1361.1251 ANGLE = 3666.1328 DIHED = 5355.2025 1-4 NB = 1804.8431 1-4 EEL = 24414.1435 VDWAALS = 29927.9866 EELEC = -312034.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 280801.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195527.0354 EKtot = 49860.5907 EPtot = -245387.6262 BOND = 1414.6472 ANGLE = 3703.8124 DIHED = 5388.1842 1-4 NB = 1791.4978 1-4 EEL = 24440.8231 VDWAALS = 29869.0363 EELEC = -311995.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 280802.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195526.7978 EKtot = 50171.2226 EPtot = -245698.0205 BOND = 1425.8747 ANGLE = 3721.8152 DIHED = 5393.3168 1-4 NB = 1769.3697 1-4 EEL = 24371.1998 VDWAALS = 30151.0099 EELEC = -312530.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 280803.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195524.8175 EKtot = 49771.6514 EPtot = -245296.4689 BOND = 1390.7642 ANGLE = 3819.8901 DIHED = 5407.4818 1-4 NB = 1799.5426 1-4 EEL = 24392.1014 VDWAALS = 29956.3472 EELEC = -312062.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 280804.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195525.0511 EKtot = 50080.0699 EPtot = -245605.1209 BOND = 1430.3739 ANGLE = 3738.4136 DIHED = 5335.5590 1-4 NB = 1822.1023 1-4 EEL = 24435.6039 VDWAALS = 30397.8126 EELEC = -312764.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 280805.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195525.9983 EKtot = 49789.7265 EPtot = -245315.7248 BOND = 1393.3610 ANGLE = 3780.8873 DIHED = 5422.4117 1-4 NB = 1761.6884 1-4 EEL = 24366.1872 VDWAALS = 30052.9132 EELEC = -312093.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 280806.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195525.5469 EKtot = 49944.8365 EPtot = -245470.3834 BOND = 1440.8982 ANGLE = 3716.0991 DIHED = 5389.4723 1-4 NB = 1803.0220 1-4 EEL = 24432.7212 VDWAALS = 30004.2543 EELEC = -312256.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 280807.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195524.1785 EKtot = 50001.4517 EPtot = -245525.6302 BOND = 1429.1416 ANGLE = 3801.6829 DIHED = 5412.6912 1-4 NB = 1761.7863 1-4 EEL = 24366.5668 VDWAALS = 30001.7514 EELEC = -312299.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 280808.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195525.1268 EKtot = 50083.7716 EPtot = -245608.8984 BOND = 1401.9986 ANGLE = 3720.7365 DIHED = 5383.4554 1-4 NB = 1777.1691 1-4 EEL = 24411.9271 VDWAALS = 30164.6261 EELEC = -312468.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 280809.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195526.5998 EKtot = 50080.5503 EPtot = -245607.1501 BOND = 1356.6517 ANGLE = 3791.3096 DIHED = 5376.6901 1-4 NB = 1774.9964 1-4 EEL = 24368.3257 VDWAALS = 29929.2630 EELEC = -312204.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 280810.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195525.8860 EKtot = 49907.9740 EPtot = -245433.8601 BOND = 1411.8362 ANGLE = 3756.3794 DIHED = 5397.4753 1-4 NB = 1808.6638 1-4 EEL = 24385.4879 VDWAALS = 29938.3221 EELEC = -312132.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 280811.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195525.4272 EKtot = 49819.3522 EPtot = -245344.7794 BOND = 1365.1509 ANGLE = 3747.1441 DIHED = 5412.1194 1-4 NB = 1794.9627 1-4 EEL = 24450.5349 VDWAALS = 29792.5545 EELEC = -311907.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 280812.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195524.6339 EKtot = 49847.1061 EPtot = -245371.7400 BOND = 1376.4545 ANGLE = 3810.5590 DIHED = 5359.5016 1-4 NB = 1801.5808 1-4 EEL = 24419.5040 VDWAALS = 29898.0146 EELEC = -312037.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 280813.000 TEMP(K) = 304.48 PRESS = 0.0 Etot = -195525.4778 EKtot = 50206.9016 EPtot = -245732.3794 BOND = 1412.4305 ANGLE = 3741.4233 DIHED = 5367.8721 1-4 NB = 1778.7372 1-4 EEL = 24333.2555 VDWAALS = 29516.8495 EELEC = -311882.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 280814.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195525.6710 EKtot = 49914.0177 EPtot = -245439.6887 BOND = 1411.5036 ANGLE = 3747.2977 DIHED = 5371.8797 1-4 NB = 1800.8071 1-4 EEL = 24453.0997 VDWAALS = 29991.5954 EELEC = -312215.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 280815.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195526.2419 EKtot = 49846.6569 EPtot = -245372.8988 BOND = 1371.0568 ANGLE = 3707.9820 DIHED = 5397.4183 1-4 NB = 1823.6897 1-4 EEL = 24409.2531 VDWAALS = 29830.0468 EELEC = -311912.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 280816.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195527.0392 EKtot = 49969.0439 EPtot = -245496.0830 BOND = 1410.3537 ANGLE = 3718.4380 DIHED = 5398.4667 1-4 NB = 1768.0810 1-4 EEL = 24425.9695 VDWAALS = 29818.9022 EELEC = -312036.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 280817.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.9768 EKtot = 49947.0310 EPtot = -245473.0078 BOND = 1427.1609 ANGLE = 3697.1285 DIHED = 5409.9803 1-4 NB = 1814.7940 1-4 EEL = 24428.8960 VDWAALS = 30119.1180 EELEC = -312370.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 280818.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195527.2186 EKtot = 49922.2072 EPtot = -245449.4257 BOND = 1380.4773 ANGLE = 3739.6605 DIHED = 5419.0703 1-4 NB = 1797.8858 1-4 EEL = 24421.7373 VDWAALS = 29688.7644 EELEC = -311897.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 280819.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195526.2954 EKtot = 49929.4564 EPtot = -245455.7518 BOND = 1382.6385 ANGLE = 3724.3254 DIHED = 5397.3589 1-4 NB = 1787.6990 1-4 EEL = 24452.9206 VDWAALS = 30104.4438 EELEC = -312305.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 280820.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195526.5769 EKtot = 49962.9248 EPtot = -245489.5017 BOND = 1409.5842 ANGLE = 3743.2777 DIHED = 5449.4290 1-4 NB = 1787.9874 1-4 EEL = 24387.3208 VDWAALS = 29914.7689 EELEC = -312181.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 280821.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195526.0588 EKtot = 49870.5624 EPtot = -245396.6212 BOND = 1413.3650 ANGLE = 3738.7808 DIHED = 5371.7959 1-4 NB = 1787.7804 1-4 EEL = 24403.3866 VDWAALS = 30059.5090 EELEC = -312171.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 280822.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195526.7260 EKtot = 50033.6775 EPtot = -245560.4035 BOND = 1417.9338 ANGLE = 3703.7020 DIHED = 5394.8888 1-4 NB = 1784.7837 1-4 EEL = 24383.5320 VDWAALS = 30001.7059 EELEC = -312246.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 280823.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195526.5108 EKtot = 49997.9350 EPtot = -245524.4458 BOND = 1376.7015 ANGLE = 3754.2642 DIHED = 5429.1019 1-4 NB = 1771.9503 1-4 EEL = 24388.5926 VDWAALS = 29964.7792 EELEC = -312209.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 280824.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195527.1638 EKtot = 50055.7743 EPtot = -245582.9381 BOND = 1393.2521 ANGLE = 3692.9589 DIHED = 5424.4123 1-4 NB = 1803.5081 1-4 EEL = 24353.0079 VDWAALS = 29798.8280 EELEC = -312048.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 280825.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195524.0220 EKtot = 50142.6955 EPtot = -245666.7175 BOND = 1415.2733 ANGLE = 3855.9850 DIHED = 5410.3393 1-4 NB = 1775.5012 1-4 EEL = 24403.1387 VDWAALS = 29794.4973 EELEC = -312321.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 280826.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195524.0708 EKtot = 49708.1065 EPtot = -245232.1772 BOND = 1431.2774 ANGLE = 3729.5086 DIHED = 5397.7926 1-4 NB = 1782.8124 1-4 EEL = 24399.9258 VDWAALS = 29558.3397 EELEC = -311531.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 280827.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195527.1911 EKtot = 50106.2852 EPtot = -245633.4762 BOND = 1392.0533 ANGLE = 3672.1387 DIHED = 5435.1636 1-4 NB = 1810.6534 1-4 EEL = 24456.1062 VDWAALS = 30096.4453 EELEC = -312496.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 280828.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195526.4876 EKtot = 49992.1214 EPtot = -245518.6090 BOND = 1421.2992 ANGLE = 3770.7312 DIHED = 5404.1454 1-4 NB = 1753.3703 1-4 EEL = 24412.5043 VDWAALS = 30229.8630 EELEC = -312510.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 280829.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195524.8336 EKtot = 49902.2167 EPtot = -245427.0502 BOND = 1413.0980 ANGLE = 3764.9714 DIHED = 5381.6682 1-4 NB = 1792.1201 1-4 EEL = 24359.9919 VDWAALS = 29956.7517 EELEC = -312095.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 280830.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195525.7076 EKtot = 49688.7949 EPtot = -245214.5025 BOND = 1344.2146 ANGLE = 3758.3539 DIHED = 5396.8352 1-4 NB = 1788.4665 1-4 EEL = 24408.1044 VDWAALS = 29410.0870 EELEC = -311320.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 280831.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195524.4812 EKtot = 49776.0538 EPtot = -245300.5351 BOND = 1349.9247 ANGLE = 3757.5685 DIHED = 5393.2360 1-4 NB = 1759.6277 1-4 EEL = 24412.8570 VDWAALS = 29772.9741 EELEC = -311746.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 280832.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195525.2020 EKtot = 49768.9404 EPtot = -245294.1423 BOND = 1356.6283 ANGLE = 3792.4265 DIHED = 5389.6638 1-4 NB = 1776.2618 1-4 EEL = 24425.6933 VDWAALS = 29934.9824 EELEC = -311969.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 280833.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195527.0438 EKtot = 49789.0921 EPtot = -245316.1359 BOND = 1355.5529 ANGLE = 3787.4015 DIHED = 5446.1216 1-4 NB = 1803.3972 1-4 EEL = 24372.5133 VDWAALS = 29458.7877 EELEC = -311539.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 280834.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195524.9620 EKtot = 49785.3015 EPtot = -245310.2635 BOND = 1413.4222 ANGLE = 3784.5679 DIHED = 5379.2442 1-4 NB = 1787.9965 1-4 EEL = 24406.9221 VDWAALS = 29872.4790 EELEC = -311954.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 280835.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195526.0135 EKtot = 49848.8218 EPtot = -245374.8353 BOND = 1359.4838 ANGLE = 3807.1932 DIHED = 5402.1009 1-4 NB = 1773.0658 1-4 EEL = 24385.9252 VDWAALS = 30247.7728 EELEC = -312350.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 280836.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.1676 EKtot = 49947.7149 EPtot = -245472.8824 BOND = 1383.6252 ANGLE = 3700.3640 DIHED = 5423.4770 1-4 NB = 1799.6773 1-4 EEL = 24434.4417 VDWAALS = 29723.0812 EELEC = -311937.5488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 280837.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195525.5549 EKtot = 49905.6021 EPtot = -245431.1570 BOND = 1493.7288 ANGLE = 3737.3202 DIHED = 5404.6644 1-4 NB = 1762.0624 1-4 EEL = 24360.3000 VDWAALS = 29950.6938 EELEC = -312139.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 280838.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195526.2086 EKtot = 49880.2757 EPtot = -245406.4842 BOND = 1382.7875 ANGLE = 3776.5130 DIHED = 5421.8476 1-4 NB = 1785.1806 1-4 EEL = 24368.3751 VDWAALS = 30014.7577 EELEC = -312155.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 280839.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195524.7455 EKtot = 50058.2304 EPtot = -245582.9760 BOND = 1387.6344 ANGLE = 3728.5359 DIHED = 5397.5803 1-4 NB = 1799.3933 1-4 EEL = 24395.4077 VDWAALS = 29696.2845 EELEC = -311987.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 280840.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.0249 EKtot = 49963.3462 EPtot = -245488.3711 BOND = 1406.5366 ANGLE = 3696.3722 DIHED = 5411.5176 1-4 NB = 1770.1597 1-4 EEL = 24380.2830 VDWAALS = 29783.4689 EELEC = -311936.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 280841.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195524.1649 EKtot = 49968.2530 EPtot = -245492.4180 BOND = 1375.5885 ANGLE = 3752.4713 DIHED = 5382.9605 1-4 NB = 1790.8070 1-4 EEL = 24417.4242 VDWAALS = 30064.0011 EELEC = -312275.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 280842.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195525.5673 EKtot = 50001.3208 EPtot = -245526.8881 BOND = 1384.3544 ANGLE = 3709.6654 DIHED = 5398.5445 1-4 NB = 1763.3566 1-4 EEL = 24373.2072 VDWAALS = 30313.8044 EELEC = -312469.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 280843.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195526.1193 EKtot = 50110.0900 EPtot = -245636.2093 BOND = 1385.5027 ANGLE = 3670.2365 DIHED = 5401.3214 1-4 NB = 1795.5840 1-4 EEL = 24453.3348 VDWAALS = 29883.7155 EELEC = -312225.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 280844.000 TEMP(K) = 304.66 PRESS = 0.0 Etot = -195525.7170 EKtot = 50237.3800 EPtot = -245763.0970 BOND = 1417.0262 ANGLE = 3610.9655 DIHED = 5408.3469 1-4 NB = 1785.9030 1-4 EEL = 24457.8856 VDWAALS = 29985.7704 EELEC = -312428.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 280845.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195524.5332 EKtot = 49910.0460 EPtot = -245434.5793 BOND = 1406.3569 ANGLE = 3731.6519 DIHED = 5399.8746 1-4 NB = 1778.1578 1-4 EEL = 24388.6217 VDWAALS = 29974.8696 EELEC = -312114.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 280846.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195526.6671 EKtot = 50099.3608 EPtot = -245626.0278 BOND = 1427.1999 ANGLE = 3692.6377 DIHED = 5423.2612 1-4 NB = 1765.1385 1-4 EEL = 24365.9405 VDWAALS = 29684.3882 EELEC = -311984.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 280847.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195524.1455 EKtot = 49911.5880 EPtot = -245435.7335 BOND = 1364.2559 ANGLE = 3705.5948 DIHED = 5416.6415 1-4 NB = 1765.1330 1-4 EEL = 24336.4451 VDWAALS = 30128.9160 EELEC = -312152.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 280848.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195524.0208 EKtot = 49707.5380 EPtot = -245231.5589 BOND = 1370.6511 ANGLE = 3735.7467 DIHED = 5398.9892 1-4 NB = 1783.0247 1-4 EEL = 24461.0739 VDWAALS = 29867.6345 EELEC = -311848.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 280849.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195523.9659 EKtot = 49962.9042 EPtot = -245486.8701 BOND = 1322.3783 ANGLE = 3747.3084 DIHED = 5404.1741 1-4 NB = 1785.2042 1-4 EEL = 24464.7058 VDWAALS = 29729.2746 EELEC = -311939.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 280850.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195525.1899 EKtot = 49851.5583 EPtot = -245376.7482 BOND = 1428.0297 ANGLE = 3742.6762 DIHED = 5366.2168 1-4 NB = 1775.1624 1-4 EEL = 24423.7780 VDWAALS = 29955.3035 EELEC = -312067.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 280851.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195525.3464 EKtot = 49909.9792 EPtot = -245435.3256 BOND = 1398.4435 ANGLE = 3758.7224 DIHED = 5427.6702 1-4 NB = 1765.3811 1-4 EEL = 24379.2379 VDWAALS = 29942.7450 EELEC = -312107.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 280852.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195524.5278 EKtot = 49983.6997 EPtot = -245508.2275 BOND = 1362.5238 ANGLE = 3810.7612 DIHED = 5430.5702 1-4 NB = 1750.6881 1-4 EEL = 24407.7873 VDWAALS = 29862.9893 EELEC = -312133.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 280853.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195526.5591 EKtot = 49889.8806 EPtot = -245416.4396 BOND = 1381.2971 ANGLE = 3775.0310 DIHED = 5385.6770 1-4 NB = 1737.5725 1-4 EEL = 24318.7371 VDWAALS = 30202.3188 EELEC = -312217.0732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 280854.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195525.7577 EKtot = 50007.0695 EPtot = -245532.8272 BOND = 1317.0790 ANGLE = 3745.8301 DIHED = 5403.1372 1-4 NB = 1804.2506 1-4 EEL = 24435.4008 VDWAALS = 29796.0424 EELEC = -312034.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 280855.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195525.4198 EKtot = 49799.2168 EPtot = -245324.6366 BOND = 1377.7418 ANGLE = 3725.7325 DIHED = 5399.2224 1-4 NB = 1793.4655 1-4 EEL = 24399.3046 VDWAALS = 30295.4596 EELEC = -312315.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 280856.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195526.2877 EKtot = 49907.0773 EPtot = -245433.3650 BOND = 1429.0712 ANGLE = 3708.9755 DIHED = 5417.1782 1-4 NB = 1778.7893 1-4 EEL = 24425.9369 VDWAALS = 29888.5518 EELEC = -312081.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 280857.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195524.3661 EKtot = 49793.5241 EPtot = -245317.8902 BOND = 1449.8312 ANGLE = 3695.9386 DIHED = 5427.6347 1-4 NB = 1794.3787 1-4 EEL = 24343.8303 VDWAALS = 30043.1532 EELEC = -312072.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 280858.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195525.1951 EKtot = 49746.3781 EPtot = -245271.5733 BOND = 1366.8429 ANGLE = 3694.0359 DIHED = 5390.4660 1-4 NB = 1791.4810 1-4 EEL = 24409.0691 VDWAALS = 30039.4353 EELEC = -311962.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 280859.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195526.4512 EKtot = 50116.2666 EPtot = -245642.7178 BOND = 1392.0925 ANGLE = 3692.4488 DIHED = 5402.6352 1-4 NB = 1801.8767 1-4 EEL = 24362.1986 VDWAALS = 30236.5109 EELEC = -312530.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 280860.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195525.9400 EKtot = 49842.5929 EPtot = -245368.5329 BOND = 1398.2452 ANGLE = 3709.0755 DIHED = 5414.3912 1-4 NB = 1767.7508 1-4 EEL = 24407.0529 VDWAALS = 29973.1888 EELEC = -312038.2372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 280861.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195525.5304 EKtot = 49869.7705 EPtot = -245395.3009 BOND = 1460.6955 ANGLE = 3717.4825 DIHED = 5400.0627 1-4 NB = 1733.0029 1-4 EEL = 24360.6271 VDWAALS = 29650.8985 EELEC = -311718.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 280862.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195525.8602 EKtot = 49869.6582 EPtot = -245395.5185 BOND = 1413.5859 ANGLE = 3770.5106 DIHED = 5415.5493 1-4 NB = 1771.1446 1-4 EEL = 24333.6965 VDWAALS = 29641.0955 EELEC = -311741.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 280863.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195525.2990 EKtot = 49830.8934 EPtot = -245356.1924 BOND = 1423.5942 ANGLE = 3651.7441 DIHED = 5424.2094 1-4 NB = 1769.6305 1-4 EEL = 24454.6251 VDWAALS = 29877.0021 EELEC = -311956.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 280864.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195524.5535 EKtot = 49883.8542 EPtot = -245408.4077 BOND = 1425.2846 ANGLE = 3711.4620 DIHED = 5431.6298 1-4 NB = 1767.0674 1-4 EEL = 24420.5451 VDWAALS = 29892.3919 EELEC = -312056.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 280865.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195525.8778 EKtot = 49838.6560 EPtot = -245364.5338 BOND = 1372.6422 ANGLE = 3702.6781 DIHED = 5430.5432 1-4 NB = 1793.6975 1-4 EEL = 24467.0397 VDWAALS = 29659.5966 EELEC = -311790.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 280866.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195526.3991 EKtot = 50091.4573 EPtot = -245617.8563 BOND = 1381.2156 ANGLE = 3622.4255 DIHED = 5368.6257 1-4 NB = 1783.7690 1-4 EEL = 24468.6866 VDWAALS = 30079.6621 EELEC = -312322.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 280867.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195525.1477 EKtot = 49988.4559 EPtot = -245513.6036 BOND = 1410.8549 ANGLE = 3690.3024 DIHED = 5398.2838 1-4 NB = 1755.0830 1-4 EEL = 24431.9735 VDWAALS = 30262.4312 EELEC = -312462.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 280868.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.7305 EKtot = 49875.2607 EPtot = -245399.9913 BOND = 1365.5538 ANGLE = 3694.0091 DIHED = 5416.5128 1-4 NB = 1799.5102 1-4 EEL = 24465.4018 VDWAALS = 30015.5868 EELEC = -312156.5656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 280869.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195524.4146 EKtot = 49916.8993 EPtot = -245441.3140 BOND = 1367.3319 ANGLE = 3733.8914 DIHED = 5444.0119 1-4 NB = 1772.9395 1-4 EEL = 24388.9420 VDWAALS = 30115.8051 EELEC = -312264.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 280870.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195525.0004 EKtot = 50010.9024 EPtot = -245535.9028 BOND = 1341.5345 ANGLE = 3737.4680 DIHED = 5425.8742 1-4 NB = 1789.2277 1-4 EEL = 24417.0794 VDWAALS = 29892.1154 EELEC = -312139.2019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 280871.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195524.4236 EKtot = 49942.9654 EPtot = -245467.3890 BOND = 1362.3137 ANGLE = 3722.7484 DIHED = 5414.3018 1-4 NB = 1799.7552 1-4 EEL = 24384.8764 VDWAALS = 30021.0766 EELEC = -312172.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 280872.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195524.1954 EKtot = 49916.1503 EPtot = -245440.3457 BOND = 1384.7455 ANGLE = 3679.8532 DIHED = 5391.7085 1-4 NB = 1793.1913 1-4 EEL = 24466.3681 VDWAALS = 30122.2046 EELEC = -312278.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 280873.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195525.6741 EKtot = 50195.4729 EPtot = -245721.1470 BOND = 1417.5408 ANGLE = 3642.7293 DIHED = 5355.0808 1-4 NB = 1770.0475 1-4 EEL = 24441.6129 VDWAALS = 30202.3827 EELEC = -312550.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 280874.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195526.3590 EKtot = 50000.7076 EPtot = -245527.0665 BOND = 1390.8441 ANGLE = 3669.2031 DIHED = 5424.2983 1-4 NB = 1785.3184 1-4 EEL = 24358.4763 VDWAALS = 29918.6800 EELEC = -312073.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 280875.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195525.4347 EKtot = 49712.6555 EPtot = -245238.0901 BOND = 1422.2672 ANGLE = 3703.1162 DIHED = 5353.0577 1-4 NB = 1798.1061 1-4 EEL = 24448.0791 VDWAALS = 29944.4446 EELEC = -311907.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 280876.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195526.5895 EKtot = 49953.6016 EPtot = -245480.1910 BOND = 1438.6692 ANGLE = 3761.6925 DIHED = 5415.3626 1-4 NB = 1763.3495 1-4 EEL = 24368.0953 VDWAALS = 29741.9573 EELEC = -311969.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 280877.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195524.7265 EKtot = 50052.5461 EPtot = -245577.2726 BOND = 1378.2847 ANGLE = 3772.0726 DIHED = 5421.5086 1-4 NB = 1807.6038 1-4 EEL = 24422.1451 VDWAALS = 29782.6419 EELEC = -312161.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 280878.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195524.9352 EKtot = 49883.4208 EPtot = -245408.3560 BOND = 1403.0608 ANGLE = 3704.9173 DIHED = 5408.8900 1-4 NB = 1774.1137 1-4 EEL = 24405.5073 VDWAALS = 30119.7746 EELEC = -312224.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 280879.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195526.5515 EKtot = 50136.1378 EPtot = -245662.6892 BOND = 1389.6536 ANGLE = 3676.5829 DIHED = 5381.6479 1-4 NB = 1806.5364 1-4 EEL = 24429.6090 VDWAALS = 29689.3958 EELEC = -312036.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 280880.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195525.2006 EKtot = 49711.4953 EPtot = -245236.6958 BOND = 1421.8096 ANGLE = 3789.9887 DIHED = 5395.9487 1-4 NB = 1762.3931 1-4 EEL = 24397.0965 VDWAALS = 30208.3745 EELEC = -312212.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 280881.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195526.4709 EKtot = 49916.9254 EPtot = -245443.3963 BOND = 1406.4910 ANGLE = 3672.5363 DIHED = 5427.5008 1-4 NB = 1783.5894 1-4 EEL = 24407.0450 VDWAALS = 29414.3463 EELEC = -311554.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 280882.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195526.6168 EKtot = 50011.9887 EPtot = -245538.6055 BOND = 1389.0700 ANGLE = 3783.7991 DIHED = 5382.6528 1-4 NB = 1768.4062 1-4 EEL = 24398.1436 VDWAALS = 29877.5417 EELEC = -312138.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 280883.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195524.8115 EKtot = 49830.1162 EPtot = -245354.9277 BOND = 1402.1340 ANGLE = 3750.5962 DIHED = 5410.9827 1-4 NB = 1798.7642 1-4 EEL = 24453.6272 VDWAALS = 29931.4417 EELEC = -312102.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 280884.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195523.9722 EKtot = 49973.3602 EPtot = -245497.3324 BOND = 1373.7356 ANGLE = 3656.8025 DIHED = 5396.1386 1-4 NB = 1787.7517 1-4 EEL = 24431.0811 VDWAALS = 30377.9653 EELEC = -312520.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 280885.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195524.9918 EKtot = 49948.3994 EPtot = -245473.3911 BOND = 1414.8685 ANGLE = 3701.8695 DIHED = 5375.8584 1-4 NB = 1778.5796 1-4 EEL = 24381.4732 VDWAALS = 29623.8324 EELEC = -311749.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 280886.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195524.7475 EKtot = 49942.7090 EPtot = -245467.4564 BOND = 1443.1904 ANGLE = 3621.3542 DIHED = 5359.7118 1-4 NB = 1801.0404 1-4 EEL = 24452.4705 VDWAALS = 29801.8024 EELEC = -311947.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 280887.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195524.5657 EKtot = 50047.5667 EPtot = -245572.1324 BOND = 1392.2676 ANGLE = 3808.0351 DIHED = 5362.1534 1-4 NB = 1804.6096 1-4 EEL = 24394.5409 VDWAALS = 30346.5375 EELEC = -312680.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 280888.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195525.4164 EKtot = 50043.9446 EPtot = -245569.3610 BOND = 1365.2977 ANGLE = 3731.6330 DIHED = 5378.6404 1-4 NB = 1789.2964 1-4 EEL = 24343.8053 VDWAALS = 29793.3881 EELEC = -311971.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 280889.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195526.1463 EKtot = 50078.9734 EPtot = -245605.1197 BOND = 1359.7679 ANGLE = 3748.6399 DIHED = 5375.9140 1-4 NB = 1808.6308 1-4 EEL = 24477.1384 VDWAALS = 29708.3098 EELEC = -312083.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 280890.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195525.5503 EKtot = 49843.3334 EPtot = -245368.8837 BOND = 1380.0475 ANGLE = 3713.2588 DIHED = 5444.3909 1-4 NB = 1807.1751 1-4 EEL = 24458.2694 VDWAALS = 29878.8380 EELEC = -312050.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 280891.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195525.7676 EKtot = 49948.0262 EPtot = -245473.7938 BOND = 1355.7449 ANGLE = 3676.2476 DIHED = 5356.4270 1-4 NB = 1799.6164 1-4 EEL = 24408.6378 VDWAALS = 30074.8345 EELEC = -312145.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 280892.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195526.5827 EKtot = 50129.0308 EPtot = -245655.6134 BOND = 1375.9678 ANGLE = 3699.2709 DIHED = 5371.1973 1-4 NB = 1766.6385 1-4 EEL = 24402.1911 VDWAALS = 29574.0580 EELEC = -311844.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 280893.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195525.5538 EKtot = 49787.7559 EPtot = -245313.3096 BOND = 1427.5750 ANGLE = 3732.7699 DIHED = 5324.9254 1-4 NB = 1784.1956 1-4 EEL = 24343.2091 VDWAALS = 29689.8487 EELEC = -311615.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 280894.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -195524.8164 EKtot = 50199.0353 EPtot = -245723.8517 BOND = 1459.0336 ANGLE = 3720.3607 DIHED = 5378.2682 1-4 NB = 1781.8882 1-4 EEL = 24369.2919 VDWAALS = 30161.0963 EELEC = -312593.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 280895.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -195525.8925 EKtot = 50215.4127 EPtot = -245741.3051 BOND = 1383.7939 ANGLE = 3655.9548 DIHED = 5447.3808 1-4 NB = 1791.5073 1-4 EEL = 24389.6560 VDWAALS = 30021.2841 EELEC = -312430.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 280896.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195524.1717 EKtot = 49749.9024 EPtot = -245274.0741 BOND = 1431.8098 ANGLE = 3789.6542 DIHED = 5425.3977 1-4 NB = 1764.7884 1-4 EEL = 24392.2070 VDWAALS = 29669.3175 EELEC = -311747.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 280897.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195526.1372 EKtot = 50036.4238 EPtot = -245562.5610 BOND = 1386.6982 ANGLE = 3644.2932 DIHED = 5429.5597 1-4 NB = 1786.7713 1-4 EEL = 24475.5871 VDWAALS = 29622.3700 EELEC = -311907.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 280898.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195525.4688 EKtot = 50068.7443 EPtot = -245594.2131 BOND = 1396.9380 ANGLE = 3690.9966 DIHED = 5390.4006 1-4 NB = 1810.8372 1-4 EEL = 24467.2493 VDWAALS = 29587.4735 EELEC = -311938.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 280899.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195526.2519 EKtot = 50020.1985 EPtot = -245546.4504 BOND = 1396.9651 ANGLE = 3702.9922 DIHED = 5386.2846 1-4 NB = 1797.7318 1-4 EEL = 24418.6193 VDWAALS = 29557.7033 EELEC = -311806.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 280900.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195525.2735 EKtot = 49838.2271 EPtot = -245363.5006 BOND = 1389.6520 ANGLE = 3748.6786 DIHED = 5423.9410 1-4 NB = 1806.1880 1-4 EEL = 24456.8474 VDWAALS = 30409.4211 EELEC = -312598.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 280901.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195524.6582 EKtot = 49855.3957 EPtot = -245380.0538 BOND = 1333.2526 ANGLE = 3756.0322 DIHED = 5351.1678 1-4 NB = 1776.9542 1-4 EEL = 24409.7213 VDWAALS = 30118.2295 EELEC = -312125.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 280902.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195525.4854 EKtot = 50058.6340 EPtot = -245584.1194 BOND = 1372.9251 ANGLE = 3695.4857 DIHED = 5381.4258 1-4 NB = 1769.2872 1-4 EEL = 24436.6743 VDWAALS = 29892.8359 EELEC = -312132.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 280903.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195525.9189 EKtot = 49881.8246 EPtot = -245407.7435 BOND = 1366.5306 ANGLE = 3728.8080 DIHED = 5361.5347 1-4 NB = 1802.4214 1-4 EEL = 24485.9694 VDWAALS = 29864.3412 EELEC = -312017.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 280904.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195524.3758 EKtot = 50012.7464 EPtot = -245537.1222 BOND = 1389.3821 ANGLE = 3675.7765 DIHED = 5405.7295 1-4 NB = 1759.9153 1-4 EEL = 24406.8454 VDWAALS = 29803.9823 EELEC = -311978.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 280905.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195525.0108 EKtot = 49635.7727 EPtot = -245160.7835 BOND = 1412.2206 ANGLE = 3669.9477 DIHED = 5389.8202 1-4 NB = 1809.5675 1-4 EEL = 24428.8787 VDWAALS = 29498.0730 EELEC = -311369.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 280906.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195524.9084 EKtot = 49721.6436 EPtot = -245246.5519 BOND = 1444.4523 ANGLE = 3728.6826 DIHED = 5405.6191 1-4 NB = 1799.9504 1-4 EEL = 24437.9857 VDWAALS = 30212.5417 EELEC = -312275.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 280907.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -195525.7212 EKtot = 49587.4081 EPtot = -245113.1294 BOND = 1373.7008 ANGLE = 3680.1364 DIHED = 5397.9576 1-4 NB = 1790.8390 1-4 EEL = 24512.2699 VDWAALS = 29773.1373 EELEC = -311641.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 280908.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195523.9131 EKtot = 49827.5414 EPtot = -245351.4545 BOND = 1381.0449 ANGLE = 3824.1827 DIHED = 5409.8024 1-4 NB = 1771.1454 1-4 EEL = 24319.2178 VDWAALS = 29952.9909 EELEC = -312009.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 280909.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195524.9126 EKtot = 50047.0023 EPtot = -245571.9149 BOND = 1388.5711 ANGLE = 3768.4836 DIHED = 5401.7704 1-4 NB = 1776.4644 1-4 EEL = 24409.8969 VDWAALS = 30097.1409 EELEC = -312414.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 280910.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195524.1974 EKtot = 49655.4534 EPtot = -245179.6508 BOND = 1405.2601 ANGLE = 3720.9545 DIHED = 5407.1995 1-4 NB = 1818.4862 1-4 EEL = 24415.5404 VDWAALS = 29441.7792 EELEC = -311388.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 280911.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -195526.1532 EKtot = 50302.5627 EPtot = -245828.7159 BOND = 1377.3418 ANGLE = 3696.7178 DIHED = 5403.7972 1-4 NB = 1776.2750 1-4 EEL = 24447.9029 VDWAALS = 29457.0244 EELEC = -311987.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 280912.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195526.0743 EKtot = 49940.9758 EPtot = -245467.0501 BOND = 1387.1858 ANGLE = 3740.6749 DIHED = 5402.9632 1-4 NB = 1769.8648 1-4 EEL = 24446.3146 VDWAALS = 30052.6800 EELEC = -312266.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 280913.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195525.9029 EKtot = 49974.9168 EPtot = -245500.8196 BOND = 1445.0560 ANGLE = 3766.4926 DIHED = 5374.0187 1-4 NB = 1766.8361 1-4 EEL = 24355.2327 VDWAALS = 30175.4468 EELEC = -312383.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 280914.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195525.3800 EKtot = 49743.5582 EPtot = -245268.9382 BOND = 1387.3618 ANGLE = 3664.8253 DIHED = 5417.9316 1-4 NB = 1766.0377 1-4 EEL = 24331.2115 VDWAALS = 29477.9226 EELEC = -311314.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 280915.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195525.7747 EKtot = 50021.7459 EPtot = -245547.5206 BOND = 1399.9877 ANGLE = 3683.6733 DIHED = 5362.1692 1-4 NB = 1771.5355 1-4 EEL = 24433.0783 VDWAALS = 30384.6595 EELEC = -312582.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 280916.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195524.8599 EKtot = 49976.5341 EPtot = -245501.3941 BOND = 1388.8610 ANGLE = 3675.7707 DIHED = 5390.8579 1-4 NB = 1786.5562 1-4 EEL = 24490.8023 VDWAALS = 30213.0151 EELEC = -312447.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 280917.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195525.5070 EKtot = 49911.7057 EPtot = -245437.2127 BOND = 1365.2049 ANGLE = 3718.0602 DIHED = 5381.9998 1-4 NB = 1782.6861 1-4 EEL = 24434.7598 VDWAALS = 29969.8222 EELEC = -312089.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 280918.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195526.1677 EKtot = 50063.9591 EPtot = -245590.1268 BOND = 1414.7270 ANGLE = 3669.4706 DIHED = 5389.7683 1-4 NB = 1788.0267 1-4 EEL = 24397.3417 VDWAALS = 30303.2596 EELEC = -312552.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 280919.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195525.0079 EKtot = 49671.2067 EPtot = -245196.2146 BOND = 1374.7661 ANGLE = 3751.9564 DIHED = 5386.3078 1-4 NB = 1778.6674 1-4 EEL = 24349.1188 VDWAALS = 29827.6575 EELEC = -311664.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 280920.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195524.7584 EKtot = 49856.9793 EPtot = -245381.7377 BOND = 1386.4474 ANGLE = 3669.7411 DIHED = 5448.2922 1-4 NB = 1800.1870 1-4 EEL = 24447.3175 VDWAALS = 30019.9954 EELEC = -312153.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 280921.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195523.8544 EKtot = 49894.5620 EPtot = -245418.4164 BOND = 1455.2209 ANGLE = 3724.6634 DIHED = 5378.7928 1-4 NB = 1797.0926 1-4 EEL = 24455.3212 VDWAALS = 29962.7231 EELEC = -312192.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 280922.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195525.4203 EKtot = 49695.5127 EPtot = -245220.9330 BOND = 1365.8491 ANGLE = 3720.9855 DIHED = 5421.9243 1-4 NB = 1773.4740 1-4 EEL = 24366.4241 VDWAALS = 29358.6128 EELEC = -311228.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 280923.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195525.3136 EKtot = 49934.7690 EPtot = -245460.0825 BOND = 1396.5968 ANGLE = 3693.4267 DIHED = 5406.9396 1-4 NB = 1775.0537 1-4 EEL = 24368.4491 VDWAALS = 29651.6860 EELEC = -311752.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 280924.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195523.4116 EKtot = 49850.3022 EPtot = -245373.7138 BOND = 1442.1577 ANGLE = 3719.9177 DIHED = 5399.9185 1-4 NB = 1801.6102 1-4 EEL = 24429.9409 VDWAALS = 29971.6773 EELEC = -312138.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 280925.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195526.5919 EKtot = 50114.5174 EPtot = -245641.1093 BOND = 1423.7903 ANGLE = 3693.1323 DIHED = 5396.7301 1-4 NB = 1792.3886 1-4 EEL = 24367.4277 VDWAALS = 29946.8234 EELEC = -312261.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 280926.000 TEMP(K) = 304.44 PRESS = 0.0 Etot = -195527.8388 EKtot = 50200.8176 EPtot = -245728.6564 BOND = 1361.6241 ANGLE = 3665.8606 DIHED = 5378.8910 1-4 NB = 1800.7668 1-4 EEL = 24481.4402 VDWAALS = 30061.7302 EELEC = -312478.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 280927.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195525.4377 EKtot = 50003.0218 EPtot = -245528.4595 BOND = 1400.5306 ANGLE = 3752.3722 DIHED = 5416.3275 1-4 NB = 1785.4202 1-4 EEL = 24347.4888 VDWAALS = 30192.3539 EELEC = -312422.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 280928.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195526.5750 EKtot = 50115.7028 EPtot = -245642.2778 BOND = 1367.7692 ANGLE = 3700.5886 DIHED = 5384.0450 1-4 NB = 1787.7417 1-4 EEL = 24452.7494 VDWAALS = 29559.5933 EELEC = -311894.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 280929.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195527.6458 EKtot = 50122.3906 EPtot = -245650.0364 BOND = 1394.8006 ANGLE = 3613.8958 DIHED = 5433.4546 1-4 NB = 1798.1572 1-4 EEL = 24464.2096 VDWAALS = 29863.3403 EELEC = -312217.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 280930.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195525.0377 EKtot = 50032.5146 EPtot = -245557.5523 BOND = 1401.6479 ANGLE = 3703.0853 DIHED = 5382.8221 1-4 NB = 1754.9324 1-4 EEL = 24371.8629 VDWAALS = 29900.1497 EELEC = -312072.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 280931.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195523.9788 EKtot = 49892.1355 EPtot = -245416.1143 BOND = 1409.8823 ANGLE = 3690.9482 DIHED = 5358.7962 1-4 NB = 1770.5089 1-4 EEL = 24392.9704 VDWAALS = 29827.4188 EELEC = -311866.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 280932.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -195522.5864 EKtot = 49591.9272 EPtot = -245114.5135 BOND = 1380.5895 ANGLE = 3802.0013 DIHED = 5405.8926 1-4 NB = 1781.6133 1-4 EEL = 24365.9751 VDWAALS = 30051.9970 EELEC = -311902.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 280933.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195522.8533 EKtot = 49871.0907 EPtot = -245393.9440 BOND = 1380.9571 ANGLE = 3725.8656 DIHED = 5373.9014 1-4 NB = 1781.5395 1-4 EEL = 24411.9664 VDWAALS = 29889.9593 EELEC = -311958.1332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 280934.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195525.4544 EKtot = 49808.2865 EPtot = -245333.7409 BOND = 1388.2218 ANGLE = 3734.2174 DIHED = 5389.2918 1-4 NB = 1793.9925 1-4 EEL = 24404.0661 VDWAALS = 29590.9370 EELEC = -311634.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 280935.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195523.3725 EKtot = 49769.0252 EPtot = -245292.3977 BOND = 1401.0298 ANGLE = 3696.7558 DIHED = 5393.9988 1-4 NB = 1814.3493 1-4 EEL = 24391.9123 VDWAALS = 29794.0288 EELEC = -311784.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 280936.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195525.5321 EKtot = 49950.4536 EPtot = -245475.9857 BOND = 1385.5516 ANGLE = 3637.9675 DIHED = 5383.4023 1-4 NB = 1801.3834 1-4 EEL = 24460.5292 VDWAALS = 30188.3697 EELEC = -312333.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 280937.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195525.0102 EKtot = 49731.7661 EPtot = -245256.7763 BOND = 1384.1443 ANGLE = 3733.2404 DIHED = 5374.4223 1-4 NB = 1782.3559 1-4 EEL = 24404.3665 VDWAALS = 29719.6708 EELEC = -311654.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 280938.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195524.7987 EKtot = 49919.5595 EPtot = -245444.3582 BOND = 1344.0587 ANGLE = 3708.1887 DIHED = 5386.6552 1-4 NB = 1794.9341 1-4 EEL = 24466.7370 VDWAALS = 30029.6478 EELEC = -312174.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 280939.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195525.2087 EKtot = 49760.9331 EPtot = -245286.1419 BOND = 1409.6344 ANGLE = 3686.1870 DIHED = 5435.8192 1-4 NB = 1791.3637 1-4 EEL = 24383.7709 VDWAALS = 29802.7380 EELEC = -311795.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 280940.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195524.7459 EKtot = 49850.0731 EPtot = -245374.8190 BOND = 1391.6125 ANGLE = 3662.6138 DIHED = 5377.6970 1-4 NB = 1798.8689 1-4 EEL = 24406.2174 VDWAALS = 29967.0273 EELEC = -311978.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 280941.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195524.9377 EKtot = 50063.5458 EPtot = -245588.4835 BOND = 1408.5469 ANGLE = 3655.9580 DIHED = 5426.0956 1-4 NB = 1784.1413 1-4 EEL = 24405.5800 VDWAALS = 29919.5430 EELEC = -312188.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 280942.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195525.6277 EKtot = 50145.2112 EPtot = -245670.8388 BOND = 1396.7464 ANGLE = 3646.6264 DIHED = 5411.1346 1-4 NB = 1780.4493 1-4 EEL = 24376.5998 VDWAALS = 30307.6371 EELEC = -312590.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 280943.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195524.5539 EKtot = 49845.8912 EPtot = -245370.4451 BOND = 1428.0617 ANGLE = 3643.0571 DIHED = 5400.2172 1-4 NB = 1788.6033 1-4 EEL = 24402.7396 VDWAALS = 29729.9075 EELEC = -311763.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 280944.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195525.0158 EKtot = 49866.8305 EPtot = -245391.8463 BOND = 1415.9111 ANGLE = 3736.5755 DIHED = 5370.4351 1-4 NB = 1792.5625 1-4 EEL = 24441.0042 VDWAALS = 30146.9455 EELEC = -312295.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 280945.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195526.1126 EKtot = 49918.8987 EPtot = -245445.0113 BOND = 1390.0585 ANGLE = 3707.3760 DIHED = 5403.7907 1-4 NB = 1772.5451 1-4 EEL = 24364.3765 VDWAALS = 29847.3131 EELEC = -311930.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 280946.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195525.2771 EKtot = 49935.3327 EPtot = -245460.6098 BOND = 1359.6295 ANGLE = 3662.0873 DIHED = 5388.7138 1-4 NB = 1785.1358 1-4 EEL = 24414.3684 VDWAALS = 29661.1118 EELEC = -311731.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 280947.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195524.8967 EKtot = 50205.6571 EPtot = -245730.5539 BOND = 1374.0299 ANGLE = 3626.7472 DIHED = 5374.9199 1-4 NB = 1797.7487 1-4 EEL = 24413.3177 VDWAALS = 30107.2775 EELEC = -312424.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 280948.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -195523.3692 EKtot = 49584.6989 EPtot = -245108.0681 BOND = 1351.3672 ANGLE = 3657.7562 DIHED = 5386.1891 1-4 NB = 1768.5775 1-4 EEL = 24404.2372 VDWAALS = 30214.1474 EELEC = -311890.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 280949.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195525.0575 EKtot = 49902.4955 EPtot = -245427.5530 BOND = 1390.5198 ANGLE = 3633.2618 DIHED = 5400.1365 1-4 NB = 1788.3056 1-4 EEL = 24444.0095 VDWAALS = 30065.0377 EELEC = -312148.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 280950.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195525.7078 EKtot = 49870.5137 EPtot = -245396.2216 BOND = 1375.1826 ANGLE = 3648.7424 DIHED = 5363.7831 1-4 NB = 1760.7350 1-4 EEL = 24365.8992 VDWAALS = 29985.3471 EELEC = -311895.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 280951.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195524.3740 EKtot = 50080.8527 EPtot = -245605.2267 BOND = 1401.3642 ANGLE = 3672.7671 DIHED = 5361.0241 1-4 NB = 1791.5716 1-4 EEL = 24448.7527 VDWAALS = 29918.4382 EELEC = -312199.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 280952.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195525.9041 EKtot = 49914.7985 EPtot = -245440.7026 BOND = 1329.2828 ANGLE = 3617.0498 DIHED = 5418.7282 1-4 NB = 1807.3322 1-4 EEL = 24453.1398 VDWAALS = 30178.5713 EELEC = -312244.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 280953.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195525.9864 EKtot = 49885.9631 EPtot = -245411.9495 BOND = 1395.8158 ANGLE = 3697.2756 DIHED = 5408.4143 1-4 NB = 1760.9180 1-4 EEL = 24428.7717 VDWAALS = 30092.9669 EELEC = -312196.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 280954.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195524.3673 EKtot = 49775.5419 EPtot = -245299.9092 BOND = 1360.5420 ANGLE = 3758.9314 DIHED = 5390.1211 1-4 NB = 1780.4428 1-4 EEL = 24386.7466 VDWAALS = 29927.9397 EELEC = -311904.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 280955.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195525.0595 EKtot = 50080.4522 EPtot = -245605.5117 BOND = 1380.7344 ANGLE = 3742.7155 DIHED = 5358.1663 1-4 NB = 1807.2827 1-4 EEL = 24405.7841 VDWAALS = 30219.2500 EELEC = -312519.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 280956.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195526.3036 EKtot = 49903.4342 EPtot = -245429.7378 BOND = 1401.9175 ANGLE = 3709.9092 DIHED = 5375.5244 1-4 NB = 1775.3114 1-4 EEL = 24381.1844 VDWAALS = 29643.1966 EELEC = -311716.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 280957.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195526.8316 EKtot = 49951.2577 EPtot = -245478.0893 BOND = 1405.1589 ANGLE = 3685.1687 DIHED = 5407.8441 1-4 NB = 1745.1859 1-4 EEL = 24404.6921 VDWAALS = 29902.8954 EELEC = -312029.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 280958.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195525.0578 EKtot = 50005.5165 EPtot = -245530.5744 BOND = 1369.9391 ANGLE = 3770.9304 DIHED = 5377.5585 1-4 NB = 1814.7335 1-4 EEL = 24426.7982 VDWAALS = 29908.8296 EELEC = -312199.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 280959.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195525.7131 EKtot = 49793.0570 EPtot = -245318.7701 BOND = 1358.0036 ANGLE = 3728.9118 DIHED = 5379.5647 1-4 NB = 1775.3401 1-4 EEL = 24426.0201 VDWAALS = 29698.2348 EELEC = -311684.8451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 280960.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195525.4818 EKtot = 49829.7780 EPtot = -245355.2598 BOND = 1346.4834 ANGLE = 3667.0276 DIHED = 5447.8581 1-4 NB = 1804.7386 1-4 EEL = 24462.9890 VDWAALS = 29914.0288 EELEC = -311998.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 280961.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195523.6002 EKtot = 49831.1424 EPtot = -245354.7426 BOND = 1414.7900 ANGLE = 3708.7280 DIHED = 5424.4715 1-4 NB = 1814.3893 1-4 EEL = 24424.5209 VDWAALS = 30165.2954 EELEC = -312306.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 280962.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195524.0046 EKtot = 49640.6160 EPtot = -245164.6206 BOND = 1412.6297 ANGLE = 3751.7185 DIHED = 5359.5344 1-4 NB = 1819.6271 1-4 EEL = 24394.2751 VDWAALS = 30240.6571 EELEC = -312143.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 280963.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195525.0273 EKtot = 50092.1263 EPtot = -245617.1536 BOND = 1353.4055 ANGLE = 3730.0843 DIHED = 5414.7500 1-4 NB = 1810.8805 1-4 EEL = 24519.1283 VDWAALS = 29818.2858 EELEC = -312263.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 280964.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195524.9859 EKtot = 49934.9747 EPtot = -245459.9607 BOND = 1414.4920 ANGLE = 3698.2636 DIHED = 5394.3177 1-4 NB = 1794.7111 1-4 EEL = 24439.3369 VDWAALS = 30033.1314 EELEC = -312234.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 280965.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195524.8285 EKtot = 50044.3892 EPtot = -245569.2177 BOND = 1463.6877 ANGLE = 3697.3156 DIHED = 5432.9568 1-4 NB = 1755.3911 1-4 EEL = 24422.2780 VDWAALS = 29869.7164 EELEC = -312210.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 280966.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195525.5265 EKtot = 49905.3026 EPtot = -245430.8291 BOND = 1353.0269 ANGLE = 3642.2408 DIHED = 5381.0700 1-4 NB = 1827.5024 1-4 EEL = 24489.0481 VDWAALS = 30397.8603 EELEC = -312521.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 280967.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.8887 EKtot = 49946.3571 EPtot = -245472.2457 BOND = 1340.7003 ANGLE = 3756.5061 DIHED = 5389.3145 1-4 NB = 1775.9569 1-4 EEL = 24438.4887 VDWAALS = 29709.3487 EELEC = -311882.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 280968.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195524.0049 EKtot = 49868.8661 EPtot = -245392.8710 BOND = 1421.1049 ANGLE = 3693.9976 DIHED = 5449.3296 1-4 NB = 1780.1775 1-4 EEL = 24402.9095 VDWAALS = 29697.3739 EELEC = -311837.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 280969.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195526.0515 EKtot = 50039.2135 EPtot = -245565.2649 BOND = 1373.4292 ANGLE = 3738.3791 DIHED = 5403.3155 1-4 NB = 1803.2346 1-4 EEL = 24423.9403 VDWAALS = 29962.9535 EELEC = -312270.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 280970.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195522.8761 EKtot = 49858.5012 EPtot = -245381.3773 BOND = 1419.4607 ANGLE = 3687.4151 DIHED = 5391.4816 1-4 NB = 1759.2610 1-4 EEL = 24486.6711 VDWAALS = 29932.4938 EELEC = -312058.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 280971.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195525.7491 EKtot = 50077.3898 EPtot = -245603.1389 BOND = 1410.3188 ANGLE = 3641.9524 DIHED = 5367.6234 1-4 NB = 1798.3395 1-4 EEL = 24423.8251 VDWAALS = 29675.2986 EELEC = -311920.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 280972.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195524.9204 EKtot = 49872.3658 EPtot = -245397.2862 BOND = 1407.7503 ANGLE = 3752.1990 DIHED = 5404.4749 1-4 NB = 1772.2255 1-4 EEL = 24440.2735 VDWAALS = 29806.9560 EELEC = -311981.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 280973.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195524.7661 EKtot = 50016.6978 EPtot = -245541.4639 BOND = 1423.0892 ANGLE = 3679.3352 DIHED = 5408.5422 1-4 NB = 1782.0568 1-4 EEL = 24434.0694 VDWAALS = 29556.8370 EELEC = -311825.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 280974.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195525.8850 EKtot = 50057.7574 EPtot = -245583.6424 BOND = 1424.8429 ANGLE = 3670.3743 DIHED = 5375.8370 1-4 NB = 1772.0733 1-4 EEL = 24415.5111 VDWAALS = 30200.9925 EELEC = -312443.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 280975.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195525.6237 EKtot = 49988.5678 EPtot = -245514.1915 BOND = 1358.7773 ANGLE = 3741.6773 DIHED = 5399.9867 1-4 NB = 1800.3479 1-4 EEL = 24411.1902 VDWAALS = 29872.5552 EELEC = -312098.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 280976.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195525.2854 EKtot = 49739.9987 EPtot = -245265.2841 BOND = 1399.2216 ANGLE = 3735.6734 DIHED = 5422.9902 1-4 NB = 1770.6306 1-4 EEL = 24432.2661 VDWAALS = 29996.3898 EELEC = -312022.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 280977.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195523.6866 EKtot = 49776.9049 EPtot = -245300.5914 BOND = 1406.8227 ANGLE = 3750.5669 DIHED = 5379.9229 1-4 NB = 1812.1350 1-4 EEL = 24400.2205 VDWAALS = 29848.2442 EELEC = -311898.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 280978.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195523.6140 EKtot = 50018.5244 EPtot = -245542.1384 BOND = 1390.8198 ANGLE = 3735.1032 DIHED = 5378.1011 1-4 NB = 1801.3297 1-4 EEL = 24394.2957 VDWAALS = 30060.2628 EELEC = -312302.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 280979.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195526.1669 EKtot = 50113.6522 EPtot = -245639.8191 BOND = 1368.9481 ANGLE = 3721.2161 DIHED = 5364.9873 1-4 NB = 1806.6626 1-4 EEL = 24488.7158 VDWAALS = 30196.8010 EELEC = -312587.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 280980.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195525.7927 EKtot = 49955.2049 EPtot = -245480.9976 BOND = 1404.0030 ANGLE = 3696.1327 DIHED = 5445.6227 1-4 NB = 1825.6444 1-4 EEL = 24427.8164 VDWAALS = 29939.0389 EELEC = -312219.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 280981.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195526.0363 EKtot = 49986.8364 EPtot = -245512.8727 BOND = 1398.0477 ANGLE = 3713.1986 DIHED = 5381.7408 1-4 NB = 1780.9938 1-4 EEL = 24409.8017 VDWAALS = 29695.8837 EELEC = -311892.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 280982.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195524.8646 EKtot = 49725.5351 EPtot = -245250.3998 BOND = 1413.6278 ANGLE = 3758.8650 DIHED = 5415.3149 1-4 NB = 1782.0529 1-4 EEL = 24349.1637 VDWAALS = 29831.7415 EELEC = -311801.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 280983.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195524.9750 EKtot = 49888.6589 EPtot = -245413.6339 BOND = 1431.8697 ANGLE = 3678.6993 DIHED = 5390.0354 1-4 NB = 1755.9499 1-4 EEL = 24361.5594 VDWAALS = 29851.8932 EELEC = -311883.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 280984.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195524.0190 EKtot = 49684.3294 EPtot = -245208.3484 BOND = 1383.2323 ANGLE = 3739.9785 DIHED = 5373.1449 1-4 NB = 1750.2931 1-4 EEL = 24378.6095 VDWAALS = 29950.5078 EELEC = -311784.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 280985.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195526.2000 EKtot = 49895.9652 EPtot = -245422.1652 BOND = 1393.7363 ANGLE = 3749.9775 DIHED = 5379.7778 1-4 NB = 1774.5688 1-4 EEL = 24386.4555 VDWAALS = 29849.5786 EELEC = -311956.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 280986.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195526.2267 EKtot = 49861.8353 EPtot = -245388.0620 BOND = 1336.8276 ANGLE = 3691.8239 DIHED = 5420.7603 1-4 NB = 1804.1692 1-4 EEL = 24397.6643 VDWAALS = 29672.4975 EELEC = -311711.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 280987.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195526.2634 EKtot = 49913.0846 EPtot = -245439.3480 BOND = 1364.1484 ANGLE = 3689.5808 DIHED = 5426.9374 1-4 NB = 1800.3075 1-4 EEL = 24399.3184 VDWAALS = 29732.2025 EELEC = -311851.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 280988.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195524.5945 EKtot = 49881.2125 EPtot = -245405.8071 BOND = 1462.2039 ANGLE = 3705.6486 DIHED = 5405.3661 1-4 NB = 1780.0213 1-4 EEL = 24354.9541 VDWAALS = 30045.9537 EELEC = -312159.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 280989.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195525.2549 EKtot = 49861.1766 EPtot = -245386.4315 BOND = 1455.1300 ANGLE = 3693.7489 DIHED = 5410.0441 1-4 NB = 1800.9196 1-4 EEL = 24408.5840 VDWAALS = 29930.8810 EELEC = -312085.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 280990.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195525.6380 EKtot = 49734.1364 EPtot = -245259.7744 BOND = 1392.1340 ANGLE = 3757.9942 DIHED = 5416.6403 1-4 NB = 1802.6600 1-4 EEL = 24389.4730 VDWAALS = 29930.8754 EELEC = -311949.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 280991.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195524.8519 EKtot = 50028.4396 EPtot = -245553.2916 BOND = 1406.0902 ANGLE = 3746.5996 DIHED = 5392.2632 1-4 NB = 1780.6303 1-4 EEL = 24428.2393 VDWAALS = 29947.9497 EELEC = -312255.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 280992.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195524.4075 EKtot = 49837.5803 EPtot = -245361.9878 BOND = 1426.3742 ANGLE = 3780.2802 DIHED = 5357.5273 1-4 NB = 1791.2711 1-4 EEL = 24322.6584 VDWAALS = 29841.1647 EELEC = -311881.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 280993.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = -195526.3914 EKtot = 50223.9795 EPtot = -245750.3709 BOND = 1362.6164 ANGLE = 3772.0413 DIHED = 5418.0314 1-4 NB = 1777.1675 1-4 EEL = 24400.5368 VDWAALS = 30201.7063 EELEC = -312682.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 280994.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195524.7554 EKtot = 50074.6702 EPtot = -245599.4256 BOND = 1417.1650 ANGLE = 3816.2059 DIHED = 5381.7631 1-4 NB = 1771.4094 1-4 EEL = 24393.5076 VDWAALS = 30207.7947 EELEC = -312587.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 280995.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195525.1815 EKtot = 49892.5586 EPtot = -245417.7401 BOND = 1403.9149 ANGLE = 3763.0612 DIHED = 5377.6412 1-4 NB = 1772.5363 1-4 EEL = 24424.9431 VDWAALS = 30110.7484 EELEC = -312270.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 280996.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195526.1867 EKtot = 50071.4774 EPtot = -245597.6642 BOND = 1414.4517 ANGLE = 3774.9145 DIHED = 5388.8141 1-4 NB = 1791.8292 1-4 EEL = 24388.0195 VDWAALS = 30201.8760 EELEC = -312557.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 280997.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195525.9758 EKtot = 49907.0701 EPtot = -245433.0459 BOND = 1399.3315 ANGLE = 3779.9381 DIHED = 5418.5415 1-4 NB = 1775.7895 1-4 EEL = 24405.7960 VDWAALS = 30635.2371 EELEC = -312847.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 280998.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195523.6620 EKtot = 49815.5756 EPtot = -245339.2376 BOND = 1419.2984 ANGLE = 3795.9071 DIHED = 5421.8888 1-4 NB = 1748.9762 1-4 EEL = 24382.2246 VDWAALS = 30288.9230 EELEC = -312396.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 280999.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195525.2316 EKtot = 49842.2933 EPtot = -245367.5249 BOND = 1433.6652 ANGLE = 3746.4636 DIHED = 5383.4058 1-4 NB = 1760.9985 1-4 EEL = 24351.2247 VDWAALS = 29996.3579 EELEC = -312039.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 281000.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195525.5365 EKtot = 49648.1102 EPtot = -245173.6467 BOND = 1405.2099 ANGLE = 3734.7264 DIHED = 5393.6826 1-4 NB = 1790.0806 1-4 EEL = 24402.8022 VDWAALS = 29778.9975 EELEC = -311679.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 281001.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195524.7373 EKtot = 49906.8533 EPtot = -245431.5907 BOND = 1406.1924 ANGLE = 3854.4982 DIHED = 5398.1920 1-4 NB = 1808.2597 1-4 EEL = 24424.7226 VDWAALS = 29458.4644 EELEC = -311781.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 281002.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195524.8613 EKtot = 50004.0134 EPtot = -245528.8748 BOND = 1384.7075 ANGLE = 3774.9928 DIHED = 5428.2497 1-4 NB = 1770.1653 1-4 EEL = 24341.7453 VDWAALS = 29774.6273 EELEC = -312003.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 281003.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195524.3810 EKtot = 49802.4063 EPtot = -245326.7872 BOND = 1403.1795 ANGLE = 3764.1837 DIHED = 5397.9126 1-4 NB = 1807.3096 1-4 EEL = 24351.2049 VDWAALS = 29468.0915 EELEC = -311518.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 281004.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195525.8281 EKtot = 50057.7078 EPtot = -245583.5358 BOND = 1413.9194 ANGLE = 3710.0085 DIHED = 5414.1258 1-4 NB = 1782.9395 1-4 EEL = 24384.0658 VDWAALS = 29832.2256 EELEC = -312120.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 281005.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195526.2073 EKtot = 49866.7374 EPtot = -245392.9447 BOND = 1382.2519 ANGLE = 3799.7305 DIHED = 5389.6020 1-4 NB = 1771.4771 1-4 EEL = 24447.6793 VDWAALS = 30127.2984 EELEC = -312310.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 281006.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195526.4535 EKtot = 49899.1721 EPtot = -245425.6256 BOND = 1400.6527 ANGLE = 3664.1041 DIHED = 5407.3532 1-4 NB = 1798.7090 1-4 EEL = 24451.4195 VDWAALS = 29749.4030 EELEC = -311897.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 281007.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195526.3311 EKtot = 50164.5279 EPtot = -245690.8589 BOND = 1349.3712 ANGLE = 3717.6317 DIHED = 5436.1523 1-4 NB = 1796.5971 1-4 EEL = 24532.0096 VDWAALS = 30043.3991 EELEC = -312566.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 281008.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195526.9867 EKtot = 50075.2508 EPtot = -245602.2375 BOND = 1431.9424 ANGLE = 3606.5911 DIHED = 5392.1603 1-4 NB = 1803.8349 1-4 EEL = 24507.5420 VDWAALS = 29595.1761 EELEC = -311939.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 281009.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195525.6516 EKtot = 49925.4254 EPtot = -245451.0769 BOND = 1387.6362 ANGLE = 3722.3242 DIHED = 5388.1560 1-4 NB = 1785.6405 1-4 EEL = 24402.0611 VDWAALS = 30050.4047 EELEC = -312187.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 281010.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195525.6365 EKtot = 49700.0240 EPtot = -245225.6605 BOND = 1449.5189 ANGLE = 3696.1876 DIHED = 5412.8730 1-4 NB = 1784.9849 1-4 EEL = 24370.0313 VDWAALS = 29829.0570 EELEC = -311768.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 281011.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195526.2695 EKtot = 49935.3354 EPtot = -245461.6050 BOND = 1398.1137 ANGLE = 3712.7907 DIHED = 5452.3295 1-4 NB = 1775.6352 1-4 EEL = 24345.9103 VDWAALS = 29586.7368 EELEC = -311733.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 281012.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195524.3178 EKtot = 50113.8009 EPtot = -245638.1187 BOND = 1416.9933 ANGLE = 3752.1837 DIHED = 5409.0593 1-4 NB = 1788.8975 1-4 EEL = 24418.2119 VDWAALS = 30081.3490 EELEC = -312504.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 281013.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195525.2979 EKtot = 50133.6698 EPtot = -245658.9678 BOND = 1410.6437 ANGLE = 3688.5746 DIHED = 5391.6811 1-4 NB = 1815.9682 1-4 EEL = 24434.4709 VDWAALS = 29986.1980 EELEC = -312386.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 281014.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195525.0408 EKtot = 50008.7678 EPtot = -245533.8086 BOND = 1409.3705 ANGLE = 3718.4884 DIHED = 5389.7364 1-4 NB = 1776.0439 1-4 EEL = 24369.7711 VDWAALS = 30103.0768 EELEC = -312300.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 281015.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195525.7166 EKtot = 49908.7919 EPtot = -245434.5085 BOND = 1341.0530 ANGLE = 3713.3573 DIHED = 5403.2770 1-4 NB = 1824.7003 1-4 EEL = 24403.1844 VDWAALS = 29649.0079 EELEC = -311769.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 281016.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195524.9033 EKtot = 50001.3102 EPtot = -245526.2136 BOND = 1388.3093 ANGLE = 3775.6648 DIHED = 5394.0345 1-4 NB = 1779.3382 1-4 EEL = 24392.9390 VDWAALS = 30132.8810 EELEC = -312389.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 281017.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195524.8522 EKtot = 49925.5119 EPtot = -245450.3641 BOND = 1471.5453 ANGLE = 3692.5639 DIHED = 5371.6876 1-4 NB = 1761.4816 1-4 EEL = 24346.4709 VDWAALS = 29695.4412 EELEC = -311789.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 281018.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195525.4446 EKtot = 49808.3224 EPtot = -245333.7670 BOND = 1394.0343 ANGLE = 3711.4007 DIHED = 5432.0491 1-4 NB = 1783.4381 1-4 EEL = 24433.3000 VDWAALS = 29964.4900 EELEC = -312052.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 281019.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195525.6944 EKtot = 49782.9571 EPtot = -245308.6515 BOND = 1437.9129 ANGLE = 3735.9780 DIHED = 5386.0915 1-4 NB = 1828.1076 1-4 EEL = 24379.5837 VDWAALS = 29935.8152 EELEC = -312012.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 281020.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195523.0863 EKtot = 49799.0704 EPtot = -245322.1567 BOND = 1412.6242 ANGLE = 3788.3110 DIHED = 5414.3846 1-4 NB = 1803.2262 1-4 EEL = 24364.0837 VDWAALS = 29658.7473 EELEC = -311763.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 281021.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195523.1626 EKtot = 49884.8716 EPtot = -245408.0343 BOND = 1395.6600 ANGLE = 3670.0656 DIHED = 5380.3452 1-4 NB = 1828.8900 1-4 EEL = 24447.4690 VDWAALS = 29933.4644 EELEC = -312063.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 281022.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195523.8133 EKtot = 49927.7318 EPtot = -245451.5451 BOND = 1362.3627 ANGLE = 3780.6402 DIHED = 5395.4495 1-4 NB = 1769.2213 1-4 EEL = 24375.9293 VDWAALS = 29799.6156 EELEC = -311934.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 281023.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195525.1850 EKtot = 50097.1218 EPtot = -245622.3068 BOND = 1414.0372 ANGLE = 3701.8247 DIHED = 5372.8451 1-4 NB = 1766.0563 1-4 EEL = 24387.0584 VDWAALS = 29875.6960 EELEC = -312139.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 281024.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195524.7932 EKtot = 49929.2209 EPtot = -245454.0140 BOND = 1422.3989 ANGLE = 3745.3928 DIHED = 5378.5464 1-4 NB = 1772.4117 1-4 EEL = 24421.3221 VDWAALS = 29995.8913 EELEC = -312189.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 281025.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195524.4635 EKtot = 49731.4404 EPtot = -245255.9039 BOND = 1407.6365 ANGLE = 3710.6567 DIHED = 5362.5175 1-4 NB = 1797.3348 1-4 EEL = 24446.4483 VDWAALS = 30187.5765 EELEC = -312168.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 281026.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195525.4574 EKtot = 49877.9287 EPtot = -245403.3861 BOND = 1420.9284 ANGLE = 3659.5144 DIHED = 5371.8925 1-4 NB = 1799.8752 1-4 EEL = 24435.6181 VDWAALS = 29812.6302 EELEC = -311903.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 281027.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195524.4813 EKtot = 49974.0575 EPtot = -245498.5388 BOND = 1384.4916 ANGLE = 3725.4426 DIHED = 5381.8000 1-4 NB = 1784.0793 1-4 EEL = 24470.4429 VDWAALS = 30267.1589 EELEC = -312511.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 281028.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195524.2824 EKtot = 50023.4136 EPtot = -245547.6959 BOND = 1395.7342 ANGLE = 3781.8171 DIHED = 5397.7917 1-4 NB = 1766.3865 1-4 EEL = 24420.4132 VDWAALS = 29816.1445 EELEC = -312125.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 281029.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195525.5656 EKtot = 49853.0455 EPtot = -245378.6111 BOND = 1392.7728 ANGLE = 3753.1061 DIHED = 5426.6543 1-4 NB = 1769.9063 1-4 EEL = 24320.5128 VDWAALS = 30028.1761 EELEC = -312069.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 281030.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195524.8721 EKtot = 49878.5248 EPtot = -245403.3969 BOND = 1429.2563 ANGLE = 3746.9026 DIHED = 5394.9813 1-4 NB = 1783.3816 1-4 EEL = 24464.8117 VDWAALS = 29958.4780 EELEC = -312181.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 281031.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195525.3301 EKtot = 50060.1406 EPtot = -245585.4707 BOND = 1412.4730 ANGLE = 3682.2984 DIHED = 5414.1566 1-4 NB = 1815.3949 1-4 EEL = 24483.1584 VDWAALS = 30042.0513 EELEC = -312435.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 281032.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195525.0130 EKtot = 49799.4231 EPtot = -245324.4361 BOND = 1376.1026 ANGLE = 3689.8633 DIHED = 5413.0789 1-4 NB = 1773.9137 1-4 EEL = 24392.1909 VDWAALS = 29563.5959 EELEC = -311533.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 281033.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195526.1138 EKtot = 49858.5267 EPtot = -245384.6406 BOND = 1393.3826 ANGLE = 3762.6739 DIHED = 5377.3346 1-4 NB = 1782.0681 1-4 EEL = 24457.1075 VDWAALS = 30236.1692 EELEC = -312393.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 281034.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195525.8085 EKtot = 49897.0542 EPtot = -245422.8628 BOND = 1373.2669 ANGLE = 3671.4672 DIHED = 5370.3287 1-4 NB = 1776.4890 1-4 EEL = 24339.3780 VDWAALS = 30091.8279 EELEC = -312045.6205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 281035.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195523.9551 EKtot = 49817.3716 EPtot = -245341.3267 BOND = 1413.5403 ANGLE = 3689.0276 DIHED = 5398.3535 1-4 NB = 1781.7622 1-4 EEL = 24421.6773 VDWAALS = 29503.1219 EELEC = -311548.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 281036.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195524.5171 EKtot = 49881.4510 EPtot = -245405.9681 BOND = 1433.7458 ANGLE = 3707.5172 DIHED = 5415.1186 1-4 NB = 1787.2422 1-4 EEL = 24426.6645 VDWAALS = 29733.7113 EELEC = -311909.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 281037.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195525.3740 EKtot = 50056.9312 EPtot = -245582.3053 BOND = 1393.1387 ANGLE = 3721.1255 DIHED = 5430.1091 1-4 NB = 1810.3104 1-4 EEL = 24420.8407 VDWAALS = 30101.0239 EELEC = -312458.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 281038.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195525.9763 EKtot = 49817.9486 EPtot = -245343.9249 BOND = 1399.2785 ANGLE = 3720.5853 DIHED = 5377.8742 1-4 NB = 1827.9337 1-4 EEL = 24470.3426 VDWAALS = 29871.5727 EELEC = -312011.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 281039.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195524.5733 EKtot = 50013.0003 EPtot = -245537.5735 BOND = 1385.1516 ANGLE = 3699.3557 DIHED = 5408.0305 1-4 NB = 1809.8371 1-4 EEL = 24472.9523 VDWAALS = 29671.7842 EELEC = -311984.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 281040.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195526.2441 EKtot = 49942.6668 EPtot = -245468.9108 BOND = 1399.4941 ANGLE = 3708.3148 DIHED = 5390.2427 1-4 NB = 1768.4984 1-4 EEL = 24435.4770 VDWAALS = 30095.3771 EELEC = -312266.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 281041.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195525.6622 EKtot = 49900.3678 EPtot = -245426.0300 BOND = 1360.0347 ANGLE = 3663.6955 DIHED = 5364.8334 1-4 NB = 1823.0369 1-4 EEL = 24482.5929 VDWAALS = 29896.0088 EELEC = -312016.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 281042.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195526.8339 EKtot = 49792.0623 EPtot = -245318.8962 BOND = 1411.1540 ANGLE = 3646.8483 DIHED = 5428.0104 1-4 NB = 1774.6763 1-4 EEL = 24434.4562 VDWAALS = 29603.8324 EELEC = -311617.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 281043.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195525.6998 EKtot = 50138.4129 EPtot = -245664.1127 BOND = 1404.8427 ANGLE = 3661.0678 DIHED = 5421.4691 1-4 NB = 1763.7875 1-4 EEL = 24424.3536 VDWAALS = 29758.2766 EELEC = -312097.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 281044.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195524.4572 EKtot = 49662.3377 EPtot = -245186.7949 BOND = 1438.8552 ANGLE = 3722.8163 DIHED = 5394.1910 1-4 NB = 1785.8463 1-4 EEL = 24420.8513 VDWAALS = 30014.0247 EELEC = -311963.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 281045.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195524.7956 EKtot = 49831.5757 EPtot = -245356.3713 BOND = 1361.1289 ANGLE = 3742.4076 DIHED = 5381.6773 1-4 NB = 1806.3744 1-4 EEL = 24484.2078 VDWAALS = 29701.6244 EELEC = -311833.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 281046.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195525.2271 EKtot = 49780.6944 EPtot = -245305.9215 BOND = 1344.8547 ANGLE = 3712.7615 DIHED = 5358.3577 1-4 NB = 1800.2995 1-4 EEL = 24395.4336 VDWAALS = 29895.1923 EELEC = -311812.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 281047.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.6956 EKtot = 49842.4952 EPtot = -245367.1909 BOND = 1415.4958 ANGLE = 3729.7800 DIHED = 5412.6087 1-4 NB = 1782.6082 1-4 EEL = 24384.0785 VDWAALS = 29756.4013 EELEC = -311848.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 281048.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195526.6005 EKtot = 49931.1302 EPtot = -245457.7306 BOND = 1420.6717 ANGLE = 3674.2521 DIHED = 5391.4140 1-4 NB = 1766.9038 1-4 EEL = 24417.3418 VDWAALS = 30338.1277 EELEC = -312466.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 281049.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195525.6439 EKtot = 49867.9938 EPtot = -245393.6377 BOND = 1399.5074 ANGLE = 3789.5711 DIHED = 5407.2408 1-4 NB = 1753.9407 1-4 EEL = 24398.3702 VDWAALS = 29825.1468 EELEC = -311967.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 281050.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195526.2520 EKtot = 50135.0704 EPtot = -245661.3224 BOND = 1456.8688 ANGLE = 3782.2259 DIHED = 5390.6951 1-4 NB = 1790.8506 1-4 EEL = 24464.7712 VDWAALS = 29952.5010 EELEC = -312499.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 281051.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195526.0808 EKtot = 50012.4755 EPtot = -245538.5564 BOND = 1405.5434 ANGLE = 3711.5331 DIHED = 5378.4530 1-4 NB = 1801.6300 1-4 EEL = 24446.6422 VDWAALS = 30169.4909 EELEC = -312451.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 281052.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.0006 EKtot = 49963.3055 EPtot = -245488.3060 BOND = 1414.4178 ANGLE = 3720.1913 DIHED = 5334.6325 1-4 NB = 1786.6467 1-4 EEL = 24409.5321 VDWAALS = 29728.3489 EELEC = -311882.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 281053.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195527.1755 EKtot = 50063.6647 EPtot = -245590.8402 BOND = 1383.9161 ANGLE = 3687.1804 DIHED = 5441.4604 1-4 NB = 1786.5308 1-4 EEL = 24454.8935 VDWAALS = 30252.0908 EELEC = -312596.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 281054.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195523.8298 EKtot = 49774.3926 EPtot = -245298.2224 BOND = 1432.6186 ANGLE = 3830.6743 DIHED = 5375.7250 1-4 NB = 1755.3357 1-4 EEL = 24445.0290 VDWAALS = 29574.6442 EELEC = -311712.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 281055.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195524.9350 EKtot = 49956.6360 EPtot = -245481.5710 BOND = 1388.7413 ANGLE = 3740.4985 DIHED = 5415.7938 1-4 NB = 1788.2129 1-4 EEL = 24521.8319 VDWAALS = 30309.1753 EELEC = -312645.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 281056.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195525.7503 EKtot = 49966.8418 EPtot = -245492.5921 BOND = 1392.2336 ANGLE = 3763.3711 DIHED = 5383.8498 1-4 NB = 1797.8827 1-4 EEL = 24395.5874 VDWAALS = 29725.1402 EELEC = -311950.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 281057.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195525.3865 EKtot = 49976.3764 EPtot = -245501.7629 BOND = 1395.9671 ANGLE = 3690.0751 DIHED = 5369.7096 1-4 NB = 1800.7395 1-4 EEL = 24486.4396 VDWAALS = 30061.3257 EELEC = -312306.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 281058.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195524.5034 EKtot = 50082.7123 EPtot = -245607.2157 BOND = 1419.6308 ANGLE = 3773.3366 DIHED = 5439.9650 1-4 NB = 1771.8786 1-4 EEL = 24466.3846 VDWAALS = 30038.6370 EELEC = -312517.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 281059.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195526.1042 EKtot = 50102.3255 EPtot = -245628.4297 BOND = 1398.8801 ANGLE = 3746.3782 DIHED = 5395.3512 1-4 NB = 1764.0164 1-4 EEL = 24358.0510 VDWAALS = 29930.1446 EELEC = -312221.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 281060.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195524.8672 EKtot = 49895.5237 EPtot = -245420.3909 BOND = 1391.4889 ANGLE = 3676.0084 DIHED = 5395.0488 1-4 NB = 1830.5618 1-4 EEL = 24428.7324 VDWAALS = 29933.2004 EELEC = -312075.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 281061.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195524.9370 EKtot = 49863.7522 EPtot = -245388.6891 BOND = 1393.5732 ANGLE = 3698.8867 DIHED = 5422.5251 1-4 NB = 1755.5203 1-4 EEL = 24413.9652 VDWAALS = 29973.8523 EELEC = -312047.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 281062.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195524.9016 EKtot = 49857.9855 EPtot = -245382.8871 BOND = 1377.8336 ANGLE = 3789.9530 DIHED = 5424.5442 1-4 NB = 1804.4154 1-4 EEL = 24409.4453 VDWAALS = 30005.9233 EELEC = -312195.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 281063.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195527.2444 EKtot = 49959.3852 EPtot = -245486.6296 BOND = 1377.7146 ANGLE = 3705.3848 DIHED = 5422.2949 1-4 NB = 1804.2886 1-4 EEL = 24372.3119 VDWAALS = 29883.0530 EELEC = -312051.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 281064.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195526.6210 EKtot = 49869.8323 EPtot = -245396.4533 BOND = 1407.5400 ANGLE = 3773.0487 DIHED = 5380.4835 1-4 NB = 1767.9375 1-4 EEL = 24443.5270 VDWAALS = 29944.0501 EELEC = -312113.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 281065.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195524.2301 EKtot = 49808.7105 EPtot = -245332.9406 BOND = 1458.2693 ANGLE = 3744.4653 DIHED = 5438.1573 1-4 NB = 1779.2170 1-4 EEL = 24448.6158 VDWAALS = 30065.6688 EELEC = -312267.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 281066.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195525.3888 EKtot = 50163.6679 EPtot = -245689.0566 BOND = 1399.4522 ANGLE = 3709.9389 DIHED = 5380.7865 1-4 NB = 1755.4083 1-4 EEL = 24392.7322 VDWAALS = 29658.2193 EELEC = -311985.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 281067.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195524.2441 EKtot = 49955.3852 EPtot = -245479.6293 BOND = 1394.1269 ANGLE = 3724.2409 DIHED = 5413.2557 1-4 NB = 1789.2728 1-4 EEL = 24398.3031 VDWAALS = 29920.4933 EELEC = -312119.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 281068.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195524.8401 EKtot = 49803.5948 EPtot = -245328.4349 BOND = 1391.5592 ANGLE = 3748.4256 DIHED = 5389.3824 1-4 NB = 1771.8557 1-4 EEL = 24466.3713 VDWAALS = 29669.9362 EELEC = -311765.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 281069.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195524.4484 EKtot = 50068.2179 EPtot = -245592.6663 BOND = 1420.5140 ANGLE = 3742.2336 DIHED = 5400.0892 1-4 NB = 1798.0944 1-4 EEL = 24439.3641 VDWAALS = 29450.0246 EELEC = -311842.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 281070.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195524.3482 EKtot = 49987.6126 EPtot = -245511.9608 BOND = 1429.6028 ANGLE = 3771.2929 DIHED = 5421.7011 1-4 NB = 1764.7425 1-4 EEL = 24474.3992 VDWAALS = 30005.1837 EELEC = -312378.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 281071.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195524.6223 EKtot = 49800.9094 EPtot = -245325.5317 BOND = 1398.4320 ANGLE = 3673.4480 DIHED = 5352.9133 1-4 NB = 1754.1214 1-4 EEL = 24399.3534 VDWAALS = 29826.6534 EELEC = -311730.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 281072.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -195522.8168 EKtot = 49570.1611 EPtot = -245092.9779 BOND = 1444.3329 ANGLE = 3729.6521 DIHED = 5421.5538 1-4 NB = 1795.3526 1-4 EEL = 24392.8346 VDWAALS = 30329.4326 EELEC = -312206.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 281073.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195525.5397 EKtot = 49977.5928 EPtot = -245503.1325 BOND = 1419.4866 ANGLE = 3638.7252 DIHED = 5386.9183 1-4 NB = 1799.0832 1-4 EEL = 24470.1022 VDWAALS = 29866.1275 EELEC = -312083.5755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 281074.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195527.1440 EKtot = 49884.8108 EPtot = -245411.9548 BOND = 1364.2606 ANGLE = 3615.0414 DIHED = 5372.3393 1-4 NB = 1758.2416 1-4 EEL = 24362.9154 VDWAALS = 29789.3631 EELEC = -311674.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 281075.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195524.2281 EKtot = 49926.9068 EPtot = -245451.1349 BOND = 1431.1360 ANGLE = 3690.7142 DIHED = 5395.5262 1-4 NB = 1780.9590 1-4 EEL = 24343.3989 VDWAALS = 29878.3133 EELEC = -311971.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 281076.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195525.4150 EKtot = 50035.0302 EPtot = -245560.4452 BOND = 1362.5292 ANGLE = 3686.0356 DIHED = 5349.5341 1-4 NB = 1798.8081 1-4 EEL = 24465.6675 VDWAALS = 29829.4904 EELEC = -312052.5100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 281077.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -195526.1042 EKtot = 50311.3150 EPtot = -245837.4192 BOND = 1351.2422 ANGLE = 3693.4156 DIHED = 5413.6889 1-4 NB = 1768.2219 1-4 EEL = 24445.9671 VDWAALS = 29877.2376 EELEC = -312387.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 281078.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195523.3550 EKtot = 49780.6847 EPtot = -245304.0397 BOND = 1414.5603 ANGLE = 3779.9857 DIHED = 5339.0046 1-4 NB = 1769.9818 1-4 EEL = 24450.0511 VDWAALS = 30150.2093 EELEC = -312207.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 281079.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195525.0713 EKtot = 49979.4897 EPtot = -245504.5609 BOND = 1404.5960 ANGLE = 3712.8859 DIHED = 5392.3448 1-4 NB = 1788.7610 1-4 EEL = 24475.6905 VDWAALS = 30231.4962 EELEC = -312510.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 281080.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195523.1754 EKtot = 49942.2521 EPtot = -245465.4276 BOND = 1398.7192 ANGLE = 3733.8085 DIHED = 5388.7059 1-4 NB = 1797.8623 1-4 EEL = 24445.0739 VDWAALS = 30206.4458 EELEC = -312436.0431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 281081.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195524.6797 EKtot = 49820.7506 EPtot = -245345.4303 BOND = 1329.9874 ANGLE = 3735.1640 DIHED = 5410.1327 1-4 NB = 1787.4522 1-4 EEL = 24418.6330 VDWAALS = 29931.9934 EELEC = -311958.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 281082.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195525.3468 EKtot = 49942.0879 EPtot = -245467.4347 BOND = 1346.8431 ANGLE = 3757.5368 DIHED = 5375.9423 1-4 NB = 1800.1625 1-4 EEL = 24464.2438 VDWAALS = 29864.1600 EELEC = -312076.3233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 281083.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195523.9043 EKtot = 50017.5963 EPtot = -245541.5006 BOND = 1408.5455 ANGLE = 3682.8388 DIHED = 5397.4859 1-4 NB = 1781.1339 1-4 EEL = 24408.4197 VDWAALS = 30150.9382 EELEC = -312370.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 281084.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195524.8813 EKtot = 49990.3637 EPtot = -245515.2450 BOND = 1387.7123 ANGLE = 3736.0121 DIHED = 5357.6935 1-4 NB = 1763.6332 1-4 EEL = 24441.4061 VDWAALS = 30262.2766 EELEC = -312463.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 281085.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195525.6271 EKtot = 49868.4177 EPtot = -245394.0449 BOND = 1379.1632 ANGLE = 3751.6230 DIHED = 5382.0882 1-4 NB = 1785.1171 1-4 EEL = 24471.1743 VDWAALS = 30071.4999 EELEC = -312234.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 281086.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195523.5315 EKtot = 49995.9916 EPtot = -245519.5230 BOND = 1348.4177 ANGLE = 3732.4324 DIHED = 5385.2059 1-4 NB = 1781.5526 1-4 EEL = 24420.9659 VDWAALS = 29831.4767 EELEC = -312019.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 281087.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195525.8001 EKtot = 49900.1322 EPtot = -245425.9323 BOND = 1391.3573 ANGLE = 3652.4899 DIHED = 5388.2820 1-4 NB = 1830.3822 1-4 EEL = 24419.6486 VDWAALS = 29877.0338 EELEC = -311985.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 281088.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195525.3365 EKtot = 50058.9220 EPtot = -245584.2585 BOND = 1342.7820 ANGLE = 3796.1422 DIHED = 5337.4346 1-4 NB = 1788.0569 1-4 EEL = 24346.1403 VDWAALS = 30017.6749 EELEC = -312212.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 281089.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195524.9297 EKtot = 49791.1020 EPtot = -245316.0317 BOND = 1379.2660 ANGLE = 3760.3685 DIHED = 5379.8776 1-4 NB = 1798.4913 1-4 EEL = 24421.7171 VDWAALS = 30028.3626 EELEC = -312084.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 281090.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195523.1785 EKtot = 49626.5747 EPtot = -245149.7532 BOND = 1407.8679 ANGLE = 3736.4281 DIHED = 5396.8600 1-4 NB = 1793.8269 1-4 EEL = 24372.4166 VDWAALS = 29733.7033 EELEC = -311590.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 281091.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195523.2486 EKtot = 49761.0061 EPtot = -245284.2547 BOND = 1367.3556 ANGLE = 3758.4198 DIHED = 5376.5589 1-4 NB = 1797.3209 1-4 EEL = 24477.2735 VDWAALS = 30027.9744 EELEC = -312089.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 281092.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195525.5781 EKtot = 50083.9190 EPtot = -245609.4971 BOND = 1421.9091 ANGLE = 3697.8193 DIHED = 5394.8848 1-4 NB = 1768.9279 1-4 EEL = 24451.9451 VDWAALS = 30123.4894 EELEC = -312468.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 281093.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195525.2503 EKtot = 49874.3683 EPtot = -245399.6186 BOND = 1393.1737 ANGLE = 3694.1752 DIHED = 5356.4355 1-4 NB = 1791.6067 1-4 EEL = 24463.7295 VDWAALS = 29508.8872 EELEC = -311607.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 281094.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195525.1198 EKtot = 50048.5333 EPtot = -245573.6531 BOND = 1362.3413 ANGLE = 3710.7203 DIHED = 5386.7625 1-4 NB = 1779.0346 1-4 EEL = 24431.8719 VDWAALS = 29966.4639 EELEC = -312210.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 281095.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195525.2803 EKtot = 50050.6872 EPtot = -245575.9676 BOND = 1408.8781 ANGLE = 3582.4826 DIHED = 5363.1015 1-4 NB = 1801.6117 1-4 EEL = 24464.3558 VDWAALS = 29894.7761 EELEC = -312091.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 281096.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.2681 EKtot = 49886.3007 EPtot = -245410.5688 BOND = 1368.4810 ANGLE = 3679.4257 DIHED = 5404.5379 1-4 NB = 1782.1114 1-4 EEL = 24451.1650 VDWAALS = 29786.6938 EELEC = -311882.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 281097.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195525.4148 EKtot = 50037.1914 EPtot = -245562.6063 BOND = 1364.7194 ANGLE = 3740.5043 DIHED = 5392.6656 1-4 NB = 1767.6842 1-4 EEL = 24424.7830 VDWAALS = 29865.8559 EELEC = -312118.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 281098.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195525.0712 EKtot = 49752.4842 EPtot = -245277.5554 BOND = 1324.9083 ANGLE = 3750.7394 DIHED = 5417.3193 1-4 NB = 1802.5887 1-4 EEL = 24437.0061 VDWAALS = 30193.7523 EELEC = -312203.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 281099.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195524.8798 EKtot = 49969.1780 EPtot = -245494.0578 BOND = 1392.3626 ANGLE = 3745.1286 DIHED = 5373.4029 1-4 NB = 1747.7203 1-4 EEL = 24446.3362 VDWAALS = 29663.5595 EELEC = -311862.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 281100.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195525.9802 EKtot = 49938.7666 EPtot = -245464.7468 BOND = 1447.9563 ANGLE = 3696.2550 DIHED = 5428.6696 1-4 NB = 1786.9572 1-4 EEL = 24418.9219 VDWAALS = 29705.1251 EELEC = -311948.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 281101.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195526.7013 EKtot = 50031.7096 EPtot = -245558.4109 BOND = 1451.8508 ANGLE = 3692.6205 DIHED = 5389.8953 1-4 NB = 1773.8589 1-4 EEL = 24405.4015 VDWAALS = 30114.3120 EELEC = -312386.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 281102.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195525.2345 EKtot = 49783.0843 EPtot = -245308.3188 BOND = 1382.7404 ANGLE = 3734.0083 DIHED = 5364.4598 1-4 NB = 1815.4304 1-4 EEL = 24439.9335 VDWAALS = 29774.0122 EELEC = -311818.9033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 281103.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195523.7151 EKtot = 49698.0168 EPtot = -245221.7318 BOND = 1393.4875 ANGLE = 3702.4311 DIHED = 5385.4699 1-4 NB = 1799.5519 1-4 EEL = 24444.4703 VDWAALS = 29846.0894 EELEC = -311793.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 281104.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195526.2413 EKtot = 50013.9454 EPtot = -245540.1867 BOND = 1318.0282 ANGLE = 3831.9092 DIHED = 5413.3816 1-4 NB = 1809.7158 1-4 EEL = 24464.8259 VDWAALS = 29820.4480 EELEC = -312198.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 281105.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195524.9177 EKtot = 50128.2376 EPtot = -245653.1553 BOND = 1388.0189 ANGLE = 3714.5006 DIHED = 5414.0190 1-4 NB = 1788.1668 1-4 EEL = 24469.7302 VDWAALS = 30060.5894 EELEC = -312488.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 281106.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195525.5850 EKtot = 50055.7000 EPtot = -245581.2850 BOND = 1398.1791 ANGLE = 3756.5054 DIHED = 5397.8355 1-4 NB = 1785.8796 1-4 EEL = 24425.7817 VDWAALS = 29686.8312 EELEC = -312032.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 281107.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195525.4694 EKtot = 49932.1730 EPtot = -245457.6424 BOND = 1379.6694 ANGLE = 3747.1426 DIHED = 5353.6047 1-4 NB = 1826.3746 1-4 EEL = 24466.2718 VDWAALS = 29914.1800 EELEC = -312144.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 281108.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195525.0584 EKtot = 49679.2606 EPtot = -245204.3189 BOND = 1400.5947 ANGLE = 3825.4760 DIHED = 5388.7076 1-4 NB = 1788.7159 1-4 EEL = 24419.2010 VDWAALS = 29710.5463 EELEC = -311737.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 281109.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195524.3618 EKtot = 49788.4344 EPtot = -245312.7962 BOND = 1432.5215 ANGLE = 3752.9184 DIHED = 5379.6621 1-4 NB = 1794.0971 1-4 EEL = 24502.0659 VDWAALS = 29959.6162 EELEC = -312133.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 281110.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195526.1801 EKtot = 49918.6744 EPtot = -245444.8545 BOND = 1340.6303 ANGLE = 3707.3060 DIHED = 5402.7474 1-4 NB = 1804.0485 1-4 EEL = 24442.5718 VDWAALS = 30204.0234 EELEC = -312346.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 281111.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195524.8643 EKtot = 49730.1361 EPtot = -245255.0003 BOND = 1392.0829 ANGLE = 3732.8443 DIHED = 5414.9768 1-4 NB = 1760.4704 1-4 EEL = 24479.1530 VDWAALS = 30123.8457 EELEC = -312158.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 281112.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195525.8421 EKtot = 49859.4454 EPtot = -245385.2875 BOND = 1436.9689 ANGLE = 3661.8714 DIHED = 5412.6081 1-4 NB = 1784.3808 1-4 EEL = 24437.3390 VDWAALS = 29683.6179 EELEC = -311802.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 281113.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195524.2628 EKtot = 49864.3972 EPtot = -245388.6599 BOND = 1427.1045 ANGLE = 3753.9531 DIHED = 5396.9573 1-4 NB = 1781.7035 1-4 EEL = 24470.3200 VDWAALS = 29268.1165 EELEC = -311486.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 281114.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195525.8891 EKtot = 49789.5252 EPtot = -245315.4143 BOND = 1400.0584 ANGLE = 3738.3266 DIHED = 5418.2281 1-4 NB = 1789.3005 1-4 EEL = 24448.4239 VDWAALS = 30035.9771 EELEC = -312145.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 281115.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195526.1944 EKtot = 50035.6807 EPtot = -245561.8751 BOND = 1406.1459 ANGLE = 3708.0233 DIHED = 5410.5189 1-4 NB = 1763.4412 1-4 EEL = 24393.0765 VDWAALS = 29619.0023 EELEC = -311862.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 281116.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195526.1142 EKtot = 49726.6793 EPtot = -245252.7935 BOND = 1407.2985 ANGLE = 3721.1051 DIHED = 5398.0608 1-4 NB = 1770.0163 1-4 EEL = 24488.1797 VDWAALS = 29785.0121 EELEC = -311822.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 281117.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195527.0915 EKtot = 49823.9633 EPtot = -245351.0548 BOND = 1404.0776 ANGLE = 3685.8466 DIHED = 5422.5149 1-4 NB = 1766.8668 1-4 EEL = 24416.2563 VDWAALS = 29869.1780 EELEC = -311915.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 281118.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195525.1591 EKtot = 49977.2667 EPtot = -245502.4258 BOND = 1409.5235 ANGLE = 3753.1665 DIHED = 5391.3939 1-4 NB = 1752.7205 1-4 EEL = 24341.4467 VDWAALS = 29753.9600 EELEC = -311904.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 281119.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195525.7007 EKtot = 49807.8860 EPtot = -245333.5867 BOND = 1359.0864 ANGLE = 3802.6102 DIHED = 5389.0517 1-4 NB = 1792.9781 1-4 EEL = 24509.6918 VDWAALS = 29981.4281 EELEC = -312168.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 281120.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195526.7247 EKtot = 50130.3917 EPtot = -245657.1165 BOND = 1410.6085 ANGLE = 3700.9133 DIHED = 5414.1627 1-4 NB = 1783.2245 1-4 EEL = 24474.5308 VDWAALS = 29904.9725 EELEC = -312345.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 281121.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195525.7298 EKtot = 49917.5758 EPtot = -245443.3056 BOND = 1461.5493 ANGLE = 3691.8011 DIHED = 5413.0598 1-4 NB = 1779.1894 1-4 EEL = 24432.6593 VDWAALS = 29688.9013 EELEC = -311910.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 281122.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195524.8488 EKtot = 49667.4725 EPtot = -245192.3213 BOND = 1438.8312 ANGLE = 3827.4368 DIHED = 5427.5268 1-4 NB = 1793.4034 1-4 EEL = 24422.6257 VDWAALS = 29844.0539 EELEC = -311946.1992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 281123.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195527.3922 EKtot = 49861.7880 EPtot = -245389.1803 BOND = 1428.3919 ANGLE = 3679.6989 DIHED = 5440.0278 1-4 NB = 1774.7640 1-4 EEL = 24321.7467 VDWAALS = 29755.9232 EELEC = -311789.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 281124.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195525.5724 EKtot = 49886.6086 EPtot = -245412.1810 BOND = 1415.4761 ANGLE = 3733.2204 DIHED = 5389.4521 1-4 NB = 1794.5891 1-4 EEL = 24450.8015 VDWAALS = 29950.5743 EELEC = -312146.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 281125.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -195524.6878 EKtot = 49559.3845 EPtot = -245084.0723 BOND = 1424.7162 ANGLE = 3719.1981 DIHED = 5400.3473 1-4 NB = 1820.2160 1-4 EEL = 24428.6206 VDWAALS = 29652.3049 EELEC = -311529.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 281126.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195525.0204 EKtot = 49660.0665 EPtot = -245185.0869 BOND = 1426.9288 ANGLE = 3807.7804 DIHED = 5405.5689 1-4 NB = 1743.1703 1-4 EEL = 24347.0036 VDWAALS = 29545.3557 EELEC = -311460.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 281127.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.1547 EKtot = 49910.6091 EPtot = -245436.7638 BOND = 1366.0368 ANGLE = 3807.8125 DIHED = 5412.0469 1-4 NB = 1771.7357 1-4 EEL = 24353.2020 VDWAALS = 29937.3197 EELEC = -312084.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 281128.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195526.3339 EKtot = 50007.6627 EPtot = -245533.9967 BOND = 1337.7269 ANGLE = 3764.6324 DIHED = 5426.3056 1-4 NB = 1805.5846 1-4 EEL = 24429.4685 VDWAALS = 29812.4158 EELEC = -312110.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 281129.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195526.5570 EKtot = 50132.6113 EPtot = -245659.1683 BOND = 1366.2687 ANGLE = 3839.9392 DIHED = 5375.5167 1-4 NB = 1774.9794 1-4 EEL = 24394.0093 VDWAALS = 30131.5573 EELEC = -312541.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 281130.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195525.7716 EKtot = 49908.1847 EPtot = -245433.9563 BOND = 1403.3354 ANGLE = 3743.4177 DIHED = 5366.1378 1-4 NB = 1805.0709 1-4 EEL = 24392.6241 VDWAALS = 29947.7621 EELEC = -312092.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 281131.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195524.8309 EKtot = 49908.4049 EPtot = -245433.2357 BOND = 1403.6913 ANGLE = 3746.2689 DIHED = 5403.9394 1-4 NB = 1797.8401 1-4 EEL = 24400.9281 VDWAALS = 30030.7270 EELEC = -312216.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 281132.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195525.3912 EKtot = 49761.4839 EPtot = -245286.8751 BOND = 1392.3641 ANGLE = 3723.6102 DIHED = 5413.9070 1-4 NB = 1785.0553 1-4 EEL = 24411.3597 VDWAALS = 29214.7096 EELEC = -311227.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 281133.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195526.0330 EKtot = 49898.6971 EPtot = -245424.7301 BOND = 1370.4747 ANGLE = 3700.1161 DIHED = 5462.6236 1-4 NB = 1794.7679 1-4 EEL = 24409.1645 VDWAALS = 29906.1742 EELEC = -312068.0513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 281134.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195524.8150 EKtot = 49853.8958 EPtot = -245378.7108 BOND = 1439.5288 ANGLE = 3741.2219 DIHED = 5387.1677 1-4 NB = 1806.1128 1-4 EEL = 24411.2941 VDWAALS = 29567.9718 EELEC = -311732.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 281135.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195524.8407 EKtot = 49737.7918 EPtot = -245262.6325 BOND = 1425.0367 ANGLE = 3715.8871 DIHED = 5490.8718 1-4 NB = 1799.6126 1-4 EEL = 24438.4742 VDWAALS = 30056.0802 EELEC = -312188.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 281136.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195525.3169 EKtot = 49766.0215 EPtot = -245291.3384 BOND = 1434.4094 ANGLE = 3717.6800 DIHED = 5375.1942 1-4 NB = 1813.8782 1-4 EEL = 24491.3514 VDWAALS = 30239.4588 EELEC = -312363.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 281137.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195524.9652 EKtot = 49667.2034 EPtot = -245192.1686 BOND = 1367.5822 ANGLE = 3697.1185 DIHED = 5409.9820 1-4 NB = 1809.8101 1-4 EEL = 24475.8528 VDWAALS = 29818.9848 EELEC = -311771.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 281138.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195524.7038 EKtot = 49950.6276 EPtot = -245475.3314 BOND = 1393.9392 ANGLE = 3746.4540 DIHED = 5369.1199 1-4 NB = 1784.5751 1-4 EEL = 24376.2689 VDWAALS = 29578.5718 EELEC = -311724.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 281139.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195525.2472 EKtot = 49753.2158 EPtot = -245278.4629 BOND = 1387.8981 ANGLE = 3669.1767 DIHED = 5385.0843 1-4 NB = 1784.5867 1-4 EEL = 24465.6428 VDWAALS = 29984.5889 EELEC = -311955.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 281140.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195525.4350 EKtot = 49682.8492 EPtot = -245208.2841 BOND = 1413.1198 ANGLE = 3759.1612 DIHED = 5391.1761 1-4 NB = 1771.4825 1-4 EEL = 24427.9649 VDWAALS = 30380.0984 EELEC = -312351.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 281141.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195527.3930 EKtot = 50085.1149 EPtot = -245612.5080 BOND = 1425.2088 ANGLE = 3704.6731 DIHED = 5409.3796 1-4 NB = 1829.8496 1-4 EEL = 24459.2176 VDWAALS = 30012.4756 EELEC = -312453.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 281142.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195526.0770 EKtot = 49979.2179 EPtot = -245505.2949 BOND = 1379.9429 ANGLE = 3759.3129 DIHED = 5426.2243 1-4 NB = 1787.4650 1-4 EEL = 24423.8404 VDWAALS = 29587.3607 EELEC = -311869.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 281143.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195525.2808 EKtot = 49942.4202 EPtot = -245467.7010 BOND = 1412.7291 ANGLE = 3793.6666 DIHED = 5381.3125 1-4 NB = 1785.5043 1-4 EEL = 24348.4986 VDWAALS = 29877.2603 EELEC = -312066.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 281144.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195525.4250 EKtot = 50016.4243 EPtot = -245541.8493 BOND = 1405.2625 ANGLE = 3713.2971 DIHED = 5402.5043 1-4 NB = 1773.3137 1-4 EEL = 24407.6233 VDWAALS = 30119.0193 EELEC = -312362.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 281145.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195526.6232 EKtot = 49990.9785 EPtot = -245517.6018 BOND = 1417.1436 ANGLE = 3654.4083 DIHED = 5424.8175 1-4 NB = 1792.1220 1-4 EEL = 24419.4718 VDWAALS = 29790.1684 EELEC = -312015.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 281146.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195526.4706 EKtot = 49814.7896 EPtot = -245341.2602 BOND = 1421.1373 ANGLE = 3727.8461 DIHED = 5422.3182 1-4 NB = 1777.6578 1-4 EEL = 24392.7781 VDWAALS = 29632.5655 EELEC = -311715.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 281147.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195524.8822 EKtot = 50114.1742 EPtot = -245639.0563 BOND = 1334.1435 ANGLE = 3860.4629 DIHED = 5396.5387 1-4 NB = 1770.6734 1-4 EEL = 24406.7027 VDWAALS = 29350.9337 EELEC = -311758.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 281148.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195525.2390 EKtot = 49937.3964 EPtot = -245462.6354 BOND = 1421.7429 ANGLE = 3711.6037 DIHED = 5388.7383 1-4 NB = 1764.6635 1-4 EEL = 24393.9787 VDWAALS = 29844.7095 EELEC = -311988.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 281149.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195526.2011 EKtot = 49651.5223 EPtot = -245177.7234 BOND = 1392.9793 ANGLE = 3739.1931 DIHED = 5406.6569 1-4 NB = 1792.1465 1-4 EEL = 24316.1938 VDWAALS = 29893.3700 EELEC = -311718.2631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 281150.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195525.9825 EKtot = 50053.7571 EPtot = -245579.7396 BOND = 1426.0271 ANGLE = 3752.8886 DIHED = 5411.3480 1-4 NB = 1783.7181 1-4 EEL = 24432.1498 VDWAALS = 29451.0435 EELEC = -311836.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 281151.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195525.6467 EKtot = 49929.2365 EPtot = -245454.8832 BOND = 1357.4708 ANGLE = 3725.9763 DIHED = 5424.0540 1-4 NB = 1791.1716 1-4 EEL = 24498.1906 VDWAALS = 29990.9260 EELEC = -312242.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 281152.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195525.6585 EKtot = 49981.8145 EPtot = -245507.4730 BOND = 1422.7302 ANGLE = 3683.8711 DIHED = 5402.5731 1-4 NB = 1759.0188 1-4 EEL = 24428.8372 VDWAALS = 29730.3680 EELEC = -311934.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 281153.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195526.4572 EKtot = 49833.7481 EPtot = -245360.2053 BOND = 1398.4505 ANGLE = 3733.3832 DIHED = 5404.9709 1-4 NB = 1783.1310 1-4 EEL = 24438.1209 VDWAALS = 29490.6066 EELEC = -311608.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 281154.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195525.2854 EKtot = 49692.2007 EPtot = -245217.4861 BOND = 1417.0248 ANGLE = 3742.5179 DIHED = 5362.2274 1-4 NB = 1769.4985 1-4 EEL = 24460.9606 VDWAALS = 29681.3946 EELEC = -311651.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 281155.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195527.5441 EKtot = 50027.4586 EPtot = -245555.0026 BOND = 1384.4201 ANGLE = 3754.5626 DIHED = 5402.7741 1-4 NB = 1765.7696 1-4 EEL = 24403.9229 VDWAALS = 29744.8891 EELEC = -312011.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 281156.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195526.1571 EKtot = 49965.4581 EPtot = -245491.6152 BOND = 1396.3813 ANGLE = 3718.4134 DIHED = 5365.7558 1-4 NB = 1821.4664 1-4 EEL = 24464.9795 VDWAALS = 29970.9160 EELEC = -312229.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 281157.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195525.8122 EKtot = 49858.1591 EPtot = -245383.9713 BOND = 1398.4503 ANGLE = 3794.4461 DIHED = 5427.7829 1-4 NB = 1770.1745 1-4 EEL = 24410.4227 VDWAALS = 29894.3250 EELEC = -312079.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 281158.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195526.2577 EKtot = 50117.0266 EPtot = -245643.2843 BOND = 1413.1767 ANGLE = 3752.1917 DIHED = 5383.5853 1-4 NB = 1771.9825 1-4 EEL = 24415.2271 VDWAALS = 30050.1064 EELEC = -312429.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 281159.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195526.0174 EKtot = 50087.0669 EPtot = -245613.0843 BOND = 1382.6172 ANGLE = 3762.3966 DIHED = 5426.1936 1-4 NB = 1787.6999 1-4 EEL = 24431.8086 VDWAALS = 30356.1740 EELEC = -312759.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 281160.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195527.2769 EKtot = 50142.1918 EPtot = -245669.4687 BOND = 1411.1831 ANGLE = 3650.9684 DIHED = 5376.1253 1-4 NB = 1807.4695 1-4 EEL = 24449.9903 VDWAALS = 29678.9031 EELEC = -312044.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 281161.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195525.2647 EKtot = 49647.7200 EPtot = -245172.9847 BOND = 1378.8466 ANGLE = 3749.4708 DIHED = 5418.0304 1-4 NB = 1785.5831 1-4 EEL = 24471.3588 VDWAALS = 29879.0473 EELEC = -311855.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 281162.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -195527.0697 EKtot = 50303.8452 EPtot = -245830.9149 BOND = 1398.6368 ANGLE = 3702.1328 DIHED = 5385.6194 1-4 NB = 1769.6776 1-4 EEL = 24413.0583 VDWAALS = 30288.3113 EELEC = -312788.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 281163.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195526.0609 EKtot = 49648.4701 EPtot = -245174.5310 BOND = 1409.6262 ANGLE = 3669.6648 DIHED = 5383.2842 1-4 NB = 1809.0618 1-4 EEL = 24505.4200 VDWAALS = 29977.1220 EELEC = -311928.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 281164.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195525.0575 EKtot = 49789.0373 EPtot = -245314.0948 BOND = 1411.4615 ANGLE = 3634.1387 DIHED = 5412.4902 1-4 NB = 1784.7622 1-4 EEL = 24383.4297 VDWAALS = 29894.2902 EELEC = -311834.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 281165.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195523.2717 EKtot = 49761.8001 EPtot = -245285.0718 BOND = 1410.3002 ANGLE = 3822.3021 DIHED = 5384.9838 1-4 NB = 1786.9026 1-4 EEL = 24387.5750 VDWAALS = 29880.2264 EELEC = -311957.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 281166.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195526.0174 EKtot = 49859.3494 EPtot = -245385.3668 BOND = 1340.2531 ANGLE = 3758.8642 DIHED = 5366.8087 1-4 NB = 1779.5372 1-4 EEL = 24463.9745 VDWAALS = 29773.1499 EELEC = -311867.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 281167.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195525.7876 EKtot = 50113.4371 EPtot = -245639.2246 BOND = 1369.6167 ANGLE = 3660.5071 DIHED = 5386.7303 1-4 NB = 1790.5980 1-4 EEL = 24490.1662 VDWAALS = 30194.6773 EELEC = -312531.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 281168.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195524.5097 EKtot = 49908.5818 EPtot = -245433.0915 BOND = 1414.2692 ANGLE = 3726.7165 DIHED = 5364.4273 1-4 NB = 1764.8954 1-4 EEL = 24397.7651 VDWAALS = 29821.1831 EELEC = -311922.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 281169.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195525.0099 EKtot = 50148.9239 EPtot = -245673.9338 BOND = 1398.7718 ANGLE = 3703.8538 DIHED = 5404.9149 1-4 NB = 1796.8512 1-4 EEL = 24382.0588 VDWAALS = 30131.6837 EELEC = -312492.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 281170.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195526.3628 EKtot = 50020.0585 EPtot = -245546.4213 BOND = 1397.2773 ANGLE = 3693.3609 DIHED = 5376.3751 1-4 NB = 1761.9461 1-4 EEL = 24348.8389 VDWAALS = 29943.5205 EELEC = -312067.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 281171.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195525.9818 EKtot = 50008.1543 EPtot = -245534.1361 BOND = 1363.3664 ANGLE = 3760.4423 DIHED = 5400.3596 1-4 NB = 1778.3706 1-4 EEL = 24372.2571 VDWAALS = 29959.4353 EELEC = -312168.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 281172.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.6434 EKtot = 49947.0443 EPtot = -245472.6877 BOND = 1365.0426 ANGLE = 3721.7985 DIHED = 5369.5344 1-4 NB = 1790.9411 1-4 EEL = 24421.3158 VDWAALS = 29745.1029 EELEC = -311886.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 281173.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195525.3605 EKtot = 49822.8769 EPtot = -245348.2374 BOND = 1369.4875 ANGLE = 3711.3182 DIHED = 5377.2067 1-4 NB = 1768.8172 1-4 EEL = 24433.3864 VDWAALS = 29697.8156 EELEC = -311706.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 281174.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195524.6233 EKtot = 50080.3585 EPtot = -245604.9818 BOND = 1373.7336 ANGLE = 3683.0250 DIHED = 5399.6573 1-4 NB = 1790.7999 1-4 EEL = 24358.6316 VDWAALS = 29745.6746 EELEC = -311956.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 281175.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195523.6658 EKtot = 49945.2554 EPtot = -245468.9212 BOND = 1398.5068 ANGLE = 3715.7812 DIHED = 5384.9898 1-4 NB = 1790.4028 1-4 EEL = 24370.2332 VDWAALS = 29374.4757 EELEC = -311503.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 281176.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195525.6278 EKtot = 49828.9808 EPtot = -245354.6086 BOND = 1379.4759 ANGLE = 3643.5173 DIHED = 5391.3012 1-4 NB = 1807.4780 1-4 EEL = 24422.0186 VDWAALS = 29617.4250 EELEC = -311615.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 281177.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195524.0111 EKtot = 49797.2167 EPtot = -245321.2278 BOND = 1392.1892 ANGLE = 3742.3972 DIHED = 5367.1925 1-4 NB = 1776.7309 1-4 EEL = 24406.8459 VDWAALS = 29811.0336 EELEC = -311817.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 281178.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195526.7904 EKtot = 49869.6205 EPtot = -245396.4109 BOND = 1369.0028 ANGLE = 3664.9274 DIHED = 5404.3060 1-4 NB = 1789.6138 1-4 EEL = 24446.6880 VDWAALS = 29430.9585 EELEC = -311501.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 281179.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195526.0964 EKtot = 49941.6853 EPtot = -245467.7817 BOND = 1349.3441 ANGLE = 3720.4285 DIHED = 5409.8204 1-4 NB = 1777.0349 1-4 EEL = 24396.5593 VDWAALS = 30097.0246 EELEC = -312217.9934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 281180.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195524.7048 EKtot = 49798.5340 EPtot = -245323.2388 BOND = 1448.6472 ANGLE = 3716.3214 DIHED = 5385.2227 1-4 NB = 1767.0453 1-4 EEL = 24384.8350 VDWAALS = 30147.1529 EELEC = -312172.4633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 281181.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195525.7369 EKtot = 49992.2174 EPtot = -245517.9543 BOND = 1425.2616 ANGLE = 3629.2277 DIHED = 5422.2029 1-4 NB = 1802.1988 1-4 EEL = 24415.2551 VDWAALS = 29798.7109 EELEC = -312010.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 281182.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195524.1429 EKtot = 49803.3498 EPtot = -245327.4927 BOND = 1339.8652 ANGLE = 3714.7041 DIHED = 5409.1517 1-4 NB = 1792.9413 1-4 EEL = 24442.1347 VDWAALS = 30093.8721 EELEC = -312120.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 281183.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.1432 EKtot = 49963.6293 EPtot = -245488.7726 BOND = 1448.9790 ANGLE = 3746.2112 DIHED = 5380.0219 1-4 NB = 1764.9635 1-4 EEL = 24330.4649 VDWAALS = 30007.3848 EELEC = -312166.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 281184.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195525.2622 EKtot = 49973.0962 EPtot = -245498.3584 BOND = 1383.4590 ANGLE = 3723.8926 DIHED = 5407.6083 1-4 NB = 1770.2199 1-4 EEL = 24411.0704 VDWAALS = 29372.8824 EELEC = -311567.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 281185.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195524.4737 EKtot = 49879.8186 EPtot = -245404.2924 BOND = 1388.3010 ANGLE = 3675.5000 DIHED = 5414.1099 1-4 NB = 1787.9768 1-4 EEL = 24449.5417 VDWAALS = 29677.6205 EELEC = -311797.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 281186.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -195522.9115 EKtot = 49528.0712 EPtot = -245050.9827 BOND = 1407.8141 ANGLE = 3690.3250 DIHED = 5414.2758 1-4 NB = 1755.8267 1-4 EEL = 24378.8569 VDWAALS = 29643.9656 EELEC = -311342.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 281187.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195523.8639 EKtot = 49976.6643 EPtot = -245500.5281 BOND = 1411.4422 ANGLE = 3637.6625 DIHED = 5375.8301 1-4 NB = 1809.7843 1-4 EEL = 24416.1966 VDWAALS = 30073.9104 EELEC = -312225.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 281188.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195525.3407 EKtot = 49867.8304 EPtot = -245393.1711 BOND = 1404.5226 ANGLE = 3675.4593 DIHED = 5406.0630 1-4 NB = 1762.7891 1-4 EEL = 24451.7499 VDWAALS = 30014.8025 EELEC = -312108.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 281189.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195524.6596 EKtot = 50104.1492 EPtot = -245628.8088 BOND = 1465.1951 ANGLE = 3717.1146 DIHED = 5386.2125 1-4 NB = 1784.6570 1-4 EEL = 24378.3809 VDWAALS = 29534.2685 EELEC = -311894.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 281190.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195524.3867 EKtot = 50103.7570 EPtot = -245628.1437 BOND = 1391.9643 ANGLE = 3674.7435 DIHED = 5395.1310 1-4 NB = 1788.6501 1-4 EEL = 24516.4967 VDWAALS = 30154.4640 EELEC = -312549.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 281191.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.0100 EKtot = 49843.6951 EPtot = -245367.7051 BOND = 1380.4727 ANGLE = 3760.8410 DIHED = 5396.9118 1-4 NB = 1811.1004 1-4 EEL = 24457.5583 VDWAALS = 29692.6032 EELEC = -311867.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 281192.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195525.2446 EKtot = 49867.8075 EPtot = -245393.0521 BOND = 1422.6048 ANGLE = 3716.0858 DIHED = 5433.5614 1-4 NB = 1784.9308 1-4 EEL = 24395.7848 VDWAALS = 29826.7298 EELEC = -311972.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 281193.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195525.4717 EKtot = 49775.3002 EPtot = -245300.7718 BOND = 1379.2285 ANGLE = 3713.5996 DIHED = 5412.9936 1-4 NB = 1801.3476 1-4 EEL = 24498.9134 VDWAALS = 29823.5021 EELEC = -311930.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 281194.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195525.5220 EKtot = 50025.7179 EPtot = -245551.2399 BOND = 1409.4111 ANGLE = 3766.4656 DIHED = 5387.1505 1-4 NB = 1781.2750 1-4 EEL = 24443.0095 VDWAALS = 29860.6100 EELEC = -312199.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 281195.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195525.3341 EKtot = 49884.1488 EPtot = -245409.4829 BOND = 1438.1753 ANGLE = 3695.4583 DIHED = 5458.1194 1-4 NB = 1814.2256 1-4 EEL = 24429.0946 VDWAALS = 29811.5076 EELEC = -312056.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 281196.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195524.4954 EKtot = 50022.5398 EPtot = -245547.0352 BOND = 1407.8174 ANGLE = 3691.7672 DIHED = 5439.8684 1-4 NB = 1804.2734 1-4 EEL = 24422.1590 VDWAALS = 30124.2718 EELEC = -312437.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 281197.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195525.3746 EKtot = 49673.9310 EPtot = -245199.3056 BOND = 1427.4774 ANGLE = 3765.0317 DIHED = 5409.5869 1-4 NB = 1791.3644 1-4 EEL = 24482.1023 VDWAALS = 29896.4337 EELEC = -311971.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 281198.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195525.6665 EKtot = 49874.4890 EPtot = -245400.1555 BOND = 1410.6660 ANGLE = 3734.0353 DIHED = 5444.6547 1-4 NB = 1789.6046 1-4 EEL = 24429.2715 VDWAALS = 30269.9784 EELEC = -312478.3660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 281199.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195525.0457 EKtot = 49922.0944 EPtot = -245447.1401 BOND = 1402.4966 ANGLE = 3704.0297 DIHED = 5473.4290 1-4 NB = 1793.1788 1-4 EEL = 24407.7154 VDWAALS = 29870.0763 EELEC = -312098.0657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 281200.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195524.4537 EKtot = 49860.2335 EPtot = -245384.6872 BOND = 1428.3747 ANGLE = 3670.3755 DIHED = 5387.0495 1-4 NB = 1807.8692 1-4 EEL = 24429.0322 VDWAALS = 29725.0745 EELEC = -311832.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 281201.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195524.9206 EKtot = 50006.8467 EPtot = -245531.7674 BOND = 1386.2230 ANGLE = 3745.6027 DIHED = 5413.8544 1-4 NB = 1797.5312 1-4 EEL = 24422.1391 VDWAALS = 29752.8155 EELEC = -312049.9331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 281202.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195523.6172 EKtot = 50017.4724 EPtot = -245541.0896 BOND = 1381.4976 ANGLE = 3696.3913 DIHED = 5403.3325 1-4 NB = 1795.7737 1-4 EEL = 24415.8068 VDWAALS = 29571.4406 EELEC = -311805.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 281203.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195524.1286 EKtot = 49789.0341 EPtot = -245313.1628 BOND = 1403.1240 ANGLE = 3729.8551 DIHED = 5429.2147 1-4 NB = 1779.5737 1-4 EEL = 24419.3785 VDWAALS = 30143.8773 EELEC = -312218.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 281204.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195523.4007 EKtot = 49808.7637 EPtot = -245332.1644 BOND = 1419.9510 ANGLE = 3735.3175 DIHED = 5372.5507 1-4 NB = 1800.2382 1-4 EEL = 24417.1085 VDWAALS = 30217.5752 EELEC = -312294.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 281205.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195525.5922 EKtot = 49917.5560 EPtot = -245443.1482 BOND = 1376.5953 ANGLE = 3747.9205 DIHED = 5390.4703 1-4 NB = 1786.4795 1-4 EEL = 24427.4661 VDWAALS = 29861.6759 EELEC = -312033.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 281206.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195527.4528 EKtot = 50079.1625 EPtot = -245606.6153 BOND = 1427.4127 ANGLE = 3596.0138 DIHED = 5375.0145 1-4 NB = 1796.3093 1-4 EEL = 24435.5689 VDWAALS = 29818.1540 EELEC = -312055.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 281207.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.9703 EKtot = 49843.0388 EPtot = -245368.0091 BOND = 1402.6582 ANGLE = 3717.3480 DIHED = 5371.4826 1-4 NB = 1794.0869 1-4 EEL = 24463.7224 VDWAALS = 29985.1285 EELEC = -312102.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 281208.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195523.9761 EKtot = 50024.3109 EPtot = -245548.2870 BOND = 1404.4555 ANGLE = 3720.7024 DIHED = 5406.9656 1-4 NB = 1801.4293 1-4 EEL = 24466.8627 VDWAALS = 29630.4325 EELEC = -311979.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 281209.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195526.4136 EKtot = 49981.6440 EPtot = -245508.0576 BOND = 1409.0807 ANGLE = 3735.0140 DIHED = 5416.3984 1-4 NB = 1761.6428 1-4 EEL = 24449.7760 VDWAALS = 29821.5911 EELEC = -312101.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 281210.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195524.2796 EKtot = 49953.0375 EPtot = -245477.3171 BOND = 1370.6191 ANGLE = 3800.3483 DIHED = 5393.6602 1-4 NB = 1778.8097 1-4 EEL = 24470.7858 VDWAALS = 29675.2281 EELEC = -311966.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 281211.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195524.6648 EKtot = 49756.8245 EPtot = -245281.4893 BOND = 1383.8504 ANGLE = 3672.8813 DIHED = 5422.9227 1-4 NB = 1819.1091 1-4 EEL = 24494.9976 VDWAALS = 29633.8359 EELEC = -311709.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 281212.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195524.2012 EKtot = 49862.2366 EPtot = -245386.4378 BOND = 1398.5078 ANGLE = 3758.2026 DIHED = 5415.0196 1-4 NB = 1778.7999 1-4 EEL = 24463.2642 VDWAALS = 29981.3351 EELEC = -312181.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 281213.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195525.1658 EKtot = 49768.9650 EPtot = -245294.1309 BOND = 1340.3392 ANGLE = 3751.3377 DIHED = 5393.3160 1-4 NB = 1806.7014 1-4 EEL = 24528.6845 VDWAALS = 29682.5558 EELEC = -311797.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 281214.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195525.5010 EKtot = 50138.0523 EPtot = -245663.5533 BOND = 1378.5662 ANGLE = 3659.2287 DIHED = 5389.9174 1-4 NB = 1788.2536 1-4 EEL = 24403.0253 VDWAALS = 29716.4923 EELEC = -311999.0368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 281215.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195526.0764 EKtot = 50070.5928 EPtot = -245596.6692 BOND = 1410.5471 ANGLE = 3692.2548 DIHED = 5424.4706 1-4 NB = 1785.6006 1-4 EEL = 24426.6638 VDWAALS = 29616.4378 EELEC = -311952.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 281216.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195525.8217 EKtot = 50144.8419 EPtot = -245670.6636 BOND = 1413.9554 ANGLE = 3707.0129 DIHED = 5395.9408 1-4 NB = 1780.9157 1-4 EEL = 24421.6308 VDWAALS = 29939.9327 EELEC = -312330.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 281217.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195524.9098 EKtot = 49914.6006 EPtot = -245439.5104 BOND = 1412.9031 ANGLE = 3692.9805 DIHED = 5350.8964 1-4 NB = 1813.7140 1-4 EEL = 24402.4103 VDWAALS = 29783.7543 EELEC = -311896.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 281218.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195524.7140 EKtot = 49696.8124 EPtot = -245221.5264 BOND = 1398.5079 ANGLE = 3679.8044 DIHED = 5405.3205 1-4 NB = 1780.4170 1-4 EEL = 24463.6255 VDWAALS = 30039.0204 EELEC = -311988.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 281219.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195525.4836 EKtot = 49878.5499 EPtot = -245404.0336 BOND = 1439.7715 ANGLE = 3669.8174 DIHED = 5452.2027 1-4 NB = 1798.7940 1-4 EEL = 24452.4557 VDWAALS = 29760.7451 EELEC = -311977.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 281220.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195525.4678 EKtot = 50091.2374 EPtot = -245616.7051 BOND = 1357.6690 ANGLE = 3690.5715 DIHED = 5397.8357 1-4 NB = 1774.1632 1-4 EEL = 24417.7221 VDWAALS = 30078.7587 EELEC = -312333.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 281221.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195525.2920 EKtot = 49878.0213 EPtot = -245403.3133 BOND = 1353.7689 ANGLE = 3652.4483 DIHED = 5402.1984 1-4 NB = 1786.8480 1-4 EEL = 24364.2295 VDWAALS = 29785.5689 EELEC = -311748.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 281222.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195523.8311 EKtot = 49843.4259 EPtot = -245367.2570 BOND = 1417.9671 ANGLE = 3751.9098 DIHED = 5397.1711 1-4 NB = 1799.7769 1-4 EEL = 24428.9716 VDWAALS = 30058.5943 EELEC = -312221.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 281223.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -195524.7591 EKtot = 50154.3522 EPtot = -245679.1113 BOND = 1407.7908 ANGLE = 3663.5559 DIHED = 5387.2439 1-4 NB = 1805.8141 1-4 EEL = 24459.0479 VDWAALS = 29880.7560 EELEC = -312283.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 281224.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195525.2296 EKtot = 50004.9336 EPtot = -245530.1631 BOND = 1385.7264 ANGLE = 3725.4716 DIHED = 5395.6935 1-4 NB = 1797.2851 1-4 EEL = 24484.9642 VDWAALS = 29997.4221 EELEC = -312316.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 281225.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195523.3885 EKtot = 49808.7098 EPtot = -245332.0982 BOND = 1386.2647 ANGLE = 3701.3737 DIHED = 5391.1652 1-4 NB = 1758.6808 1-4 EEL = 24365.6056 VDWAALS = 29740.3442 EELEC = -311675.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 281226.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195524.4079 EKtot = 50060.2505 EPtot = -245584.6584 BOND = 1376.9318 ANGLE = 3749.5035 DIHED = 5399.1253 1-4 NB = 1758.3149 1-4 EEL = 24378.9116 VDWAALS = 30150.2741 EELEC = -312397.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 281227.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195524.5476 EKtot = 49726.7878 EPtot = -245251.3354 BOND = 1414.0726 ANGLE = 3723.2527 DIHED = 5392.1810 1-4 NB = 1786.1578 1-4 EEL = 24413.0940 VDWAALS = 29904.9396 EELEC = -311885.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 281228.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195525.2212 EKtot = 49874.2192 EPtot = -245399.4404 BOND = 1403.3734 ANGLE = 3732.2422 DIHED = 5464.6287 1-4 NB = 1772.4680 1-4 EEL = 24347.3849 VDWAALS = 29918.3180 EELEC = -312037.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 281229.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195524.8632 EKtot = 49883.2963 EPtot = -245408.1595 BOND = 1455.1692 ANGLE = 3637.4189 DIHED = 5409.4830 1-4 NB = 1781.3135 1-4 EEL = 24453.4788 VDWAALS = 29479.9787 EELEC = -311625.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 281230.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195525.5668 EKtot = 50078.2084 EPtot = -245603.7752 BOND = 1398.5446 ANGLE = 3619.2686 DIHED = 5380.5999 1-4 NB = 1795.1202 1-4 EEL = 24372.1172 VDWAALS = 30048.4357 EELEC = -312217.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 281231.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195525.6959 EKtot = 50011.8369 EPtot = -245537.5328 BOND = 1389.7783 ANGLE = 3678.6321 DIHED = 5410.3208 1-4 NB = 1765.0008 1-4 EEL = 24365.8555 VDWAALS = 30098.4729 EELEC = -312245.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 281232.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195522.7830 EKtot = 49870.9738 EPtot = -245393.7568 BOND = 1453.0538 ANGLE = 3791.6200 DIHED = 5409.1138 1-4 NB = 1730.2012 1-4 EEL = 24335.2147 VDWAALS = 30216.8127 EELEC = -312329.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 281233.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195524.6520 EKtot = 49899.2654 EPtot = -245423.9174 BOND = 1392.6918 ANGLE = 3747.5916 DIHED = 5424.1793 1-4 NB = 1786.9260 1-4 EEL = 24355.2493 VDWAALS = 29727.3392 EELEC = -311857.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 281234.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195525.8078 EKtot = 50179.3344 EPtot = -245705.1422 BOND = 1366.0254 ANGLE = 3701.9373 DIHED = 5425.5496 1-4 NB = 1788.1203 1-4 EEL = 24444.2663 VDWAALS = 29893.8240 EELEC = -312324.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 281235.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195523.8015 EKtot = 50022.5645 EPtot = -245546.3659 BOND = 1397.9145 ANGLE = 3697.6007 DIHED = 5389.9669 1-4 NB = 1748.5081 1-4 EEL = 24376.7377 VDWAALS = 29731.8217 EELEC = -311888.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 281236.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195524.5764 EKtot = 49969.2790 EPtot = -245493.8554 BOND = 1416.7226 ANGLE = 3759.5746 DIHED = 5417.5025 1-4 NB = 1797.9852 1-4 EEL = 24340.1163 VDWAALS = 29573.4364 EELEC = -311799.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 281237.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195524.1100 EKtot = 49931.3317 EPtot = -245455.4417 BOND = 1402.4800 ANGLE = 3689.6163 DIHED = 5417.2152 1-4 NB = 1790.5810 1-4 EEL = 24397.7333 VDWAALS = 29518.6585 EELEC = -311671.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 281238.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195525.0821 EKtot = 49920.8091 EPtot = -245445.8912 BOND = 1427.0130 ANGLE = 3668.5785 DIHED = 5380.9410 1-4 NB = 1797.2430 1-4 EEL = 24437.8236 VDWAALS = 29509.4727 EELEC = -311666.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 281239.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195524.7700 EKtot = 50100.3637 EPtot = -245625.1337 BOND = 1348.2317 ANGLE = 3714.9137 DIHED = 5356.8801 1-4 NB = 1806.8513 1-4 EEL = 24491.2763 VDWAALS = 29949.1615 EELEC = -312292.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 281240.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195524.2505 EKtot = 49925.9007 EPtot = -245450.1512 BOND = 1432.6047 ANGLE = 3740.3173 DIHED = 5426.5365 1-4 NB = 1765.3039 1-4 EEL = 24395.7029 VDWAALS = 29661.4402 EELEC = -311872.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 281241.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195522.8356 EKtot = 49957.1193 EPtot = -245479.9550 BOND = 1402.1425 ANGLE = 3749.7824 DIHED = 5393.5223 1-4 NB = 1795.7296 1-4 EEL = 24374.0919 VDWAALS = 29631.6970 EELEC = -311826.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 281242.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195524.4684 EKtot = 49828.2777 EPtot = -245352.7461 BOND = 1414.3279 ANGLE = 3805.1515 DIHED = 5425.6127 1-4 NB = 1758.2549 1-4 EEL = 24372.1894 VDWAALS = 29783.4299 EELEC = -311911.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 281243.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195525.4450 EKtot = 50092.9013 EPtot = -245618.3464 BOND = 1420.8669 ANGLE = 3736.9451 DIHED = 5419.1345 1-4 NB = 1800.4150 1-4 EEL = 24394.1939 VDWAALS = 30294.7536 EELEC = -312684.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 281244.000 TEMP(K) = 305.17 PRESS = 0.0 Etot = -195527.7724 EKtot = 50321.6940 EPtot = -245849.4664 BOND = 1395.4978 ANGLE = 3718.7968 DIHED = 5396.5714 1-4 NB = 1789.0276 1-4 EEL = 24391.8001 VDWAALS = 29614.2472 EELEC = -312155.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 281245.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195525.0244 EKtot = 49789.8660 EPtot = -245314.8904 BOND = 1380.3408 ANGLE = 3730.4704 DIHED = 5391.7998 1-4 NB = 1802.2972 1-4 EEL = 24426.2888 VDWAALS = 29773.5034 EELEC = -311819.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 281246.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195524.8782 EKtot = 50051.3642 EPtot = -245576.2424 BOND = 1394.5031 ANGLE = 3761.1039 DIHED = 5402.0483 1-4 NB = 1794.3064 1-4 EEL = 24336.0235 VDWAALS = 30033.2740 EELEC = -312297.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 281247.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195525.8677 EKtot = 50036.6956 EPtot = -245562.5633 BOND = 1383.6534 ANGLE = 3697.7639 DIHED = 5382.1964 1-4 NB = 1777.2109 1-4 EEL = 24429.2401 VDWAALS = 30271.6848 EELEC = -312504.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 281248.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195526.2213 EKtot = 50147.5273 EPtot = -245673.7486 BOND = 1400.4259 ANGLE = 3726.2706 DIHED = 5453.8397 1-4 NB = 1827.3679 1-4 EEL = 24427.0706 VDWAALS = 29951.9614 EELEC = -312460.6849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 281249.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195525.6411 EKtot = 49981.3023 EPtot = -245506.9434 BOND = 1416.3587 ANGLE = 3694.7842 DIHED = 5368.3894 1-4 NB = 1766.7306 1-4 EEL = 24444.8761 VDWAALS = 29897.3386 EELEC = -312095.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 281250.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195524.1665 EKtot = 50034.4501 EPtot = -245558.6167 BOND = 1404.9397 ANGLE = 3746.4424 DIHED = 5429.2429 1-4 NB = 1809.8130 1-4 EEL = 24489.8502 VDWAALS = 29634.0253 EELEC = -312072.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 281251.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195525.3697 EKtot = 50061.7736 EPtot = -245587.1433 BOND = 1350.0250 ANGLE = 3788.6879 DIHED = 5426.4188 1-4 NB = 1775.4506 1-4 EEL = 24398.1133 VDWAALS = 29760.9041 EELEC = -312086.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 281252.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195523.4346 EKtot = 49884.5242 EPtot = -245407.9588 BOND = 1399.2703 ANGLE = 3730.2890 DIHED = 5400.4214 1-4 NB = 1771.4758 1-4 EEL = 24471.4817 VDWAALS = 30035.8886 EELEC = -312216.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 281253.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195524.2695 EKtot = 50068.7350 EPtot = -245593.0046 BOND = 1394.9253 ANGLE = 3738.7582 DIHED = 5371.2717 1-4 NB = 1786.7975 1-4 EEL = 24447.6412 VDWAALS = 29953.1853 EELEC = -312285.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 281254.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195525.7196 EKtot = 49646.2028 EPtot = -245171.9225 BOND = 1339.1412 ANGLE = 3735.1896 DIHED = 5383.8582 1-4 NB = 1791.1745 1-4 EEL = 24447.6551 VDWAALS = 29680.1068 EELEC = -311549.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 281255.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195524.5140 EKtot = 49856.9242 EPtot = -245381.4382 BOND = 1413.2446 ANGLE = 3779.4109 DIHED = 5387.3497 1-4 NB = 1795.2035 1-4 EEL = 24425.6506 VDWAALS = 29826.9470 EELEC = -312009.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 281256.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195524.7683 EKtot = 50017.9755 EPtot = -245542.7437 BOND = 1327.0774 ANGLE = 3758.4457 DIHED = 5398.2247 1-4 NB = 1814.5397 1-4 EEL = 24489.2921 VDWAALS = 30122.2633 EELEC = -312452.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 281257.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195524.8698 EKtot = 49712.5485 EPtot = -245237.4183 BOND = 1401.7980 ANGLE = 3702.1392 DIHED = 5449.5197 1-4 NB = 1836.8228 1-4 EEL = 24443.4359 VDWAALS = 29983.9838 EELEC = -312055.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 281258.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195524.4078 EKtot = 50034.7001 EPtot = -245559.1079 BOND = 1385.8114 ANGLE = 3699.4789 DIHED = 5414.9366 1-4 NB = 1755.3763 1-4 EEL = 24477.7848 VDWAALS = 29972.2341 EELEC = -312264.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 281259.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195523.8363 EKtot = 50055.0582 EPtot = -245578.8945 BOND = 1387.3947 ANGLE = 3759.8214 DIHED = 5399.9763 1-4 NB = 1783.2973 1-4 EEL = 24449.1669 VDWAALS = 29774.8924 EELEC = -312133.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 281260.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195525.4774 EKtot = 49879.9697 EPtot = -245405.4471 BOND = 1412.6001 ANGLE = 3735.3812 DIHED = 5373.6182 1-4 NB = 1794.5778 1-4 EEL = 24485.8101 VDWAALS = 29888.5730 EELEC = -312096.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 281261.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195525.1695 EKtot = 50027.0123 EPtot = -245552.1817 BOND = 1408.9429 ANGLE = 3752.8268 DIHED = 5467.6936 1-4 NB = 1784.4532 1-4 EEL = 24400.3495 VDWAALS = 30205.7167 EELEC = -312572.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 281262.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195524.6458 EKtot = 49889.4575 EPtot = -245414.1033 BOND = 1414.8372 ANGLE = 3688.8962 DIHED = 5431.3778 1-4 NB = 1762.3764 1-4 EEL = 24438.9865 VDWAALS = 29371.2744 EELEC = -311521.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 281263.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195526.0298 EKtot = 50081.1449 EPtot = -245607.1747 BOND = 1393.6403 ANGLE = 3722.9653 DIHED = 5389.4670 1-4 NB = 1770.3045 1-4 EEL = 24434.3298 VDWAALS = 29763.4070 EELEC = -312081.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 281264.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195525.7009 EKtot = 50018.2560 EPtot = -245543.9570 BOND = 1387.3904 ANGLE = 3676.6637 DIHED = 5417.7861 1-4 NB = 1786.1164 1-4 EEL = 24439.3515 VDWAALS = 29927.7945 EELEC = -312179.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 281265.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195525.1544 EKtot = 50157.2065 EPtot = -245682.3609 BOND = 1416.5317 ANGLE = 3668.1734 DIHED = 5407.3442 1-4 NB = 1788.2654 1-4 EEL = 24472.0220 VDWAALS = 29962.7127 EELEC = -312397.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 281266.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195524.4717 EKtot = 49911.7509 EPtot = -245436.2226 BOND = 1392.5256 ANGLE = 3761.6455 DIHED = 5438.7765 1-4 NB = 1757.0869 1-4 EEL = 24387.8670 VDWAALS = 30226.5502 EELEC = -312400.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 281267.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195525.4297 EKtot = 49874.9375 EPtot = -245400.3671 BOND = 1410.4597 ANGLE = 3746.6198 DIHED = 5381.0411 1-4 NB = 1790.2658 1-4 EEL = 24427.0604 VDWAALS = 29534.5368 EELEC = -311690.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 281268.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195524.7858 EKtot = 50060.5165 EPtot = -245585.3024 BOND = 1379.4425 ANGLE = 3668.0734 DIHED = 5436.2587 1-4 NB = 1791.1668 1-4 EEL = 24464.8589 VDWAALS = 30000.8982 EELEC = -312326.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 281269.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195524.2378 EKtot = 49754.9521 EPtot = -245279.1899 BOND = 1298.2410 ANGLE = 3767.7381 DIHED = 5397.6027 1-4 NB = 1809.0855 1-4 EEL = 24446.3354 VDWAALS = 29638.8137 EELEC = -311637.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 281270.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195524.6266 EKtot = 50005.3982 EPtot = -245530.0247 BOND = 1402.2302 ANGLE = 3698.4450 DIHED = 5430.2514 1-4 NB = 1782.3260 1-4 EEL = 24410.1011 VDWAALS = 30021.9784 EELEC = -312275.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 281271.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195525.1122 EKtot = 49989.0168 EPtot = -245514.1290 BOND = 1417.8336 ANGLE = 3670.8785 DIHED = 5402.1110 1-4 NB = 1803.6000 1-4 EEL = 24453.2568 VDWAALS = 29950.0507 EELEC = -312211.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 281272.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195522.9336 EKtot = 49932.2197 EPtot = -245455.1534 BOND = 1455.3879 ANGLE = 3719.2373 DIHED = 5431.1396 1-4 NB = 1758.1563 1-4 EEL = 24371.9325 VDWAALS = 29725.5467 EELEC = -311916.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 281273.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195523.5127 EKtot = 50037.6980 EPtot = -245561.2107 BOND = 1412.4366 ANGLE = 3692.2068 DIHED = 5438.6994 1-4 NB = 1795.5486 1-4 EEL = 24439.9738 VDWAALS = 29703.0846 EELEC = -312043.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 281274.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195523.6389 EKtot = 49811.9407 EPtot = -245335.5796 BOND = 1426.9636 ANGLE = 3721.7926 DIHED = 5421.3840 1-4 NB = 1759.2992 1-4 EEL = 24352.7379 VDWAALS = 29852.8442 EELEC = -311870.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 281275.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195526.0071 EKtot = 50032.2582 EPtot = -245558.2653 BOND = 1382.9781 ANGLE = 3703.2637 DIHED = 5408.4580 1-4 NB = 1809.0401 1-4 EEL = 24417.3088 VDWAALS = 30103.7677 EELEC = -312383.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 281276.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195525.6787 EKtot = 50045.7798 EPtot = -245571.4585 BOND = 1375.2127 ANGLE = 3752.0466 DIHED = 5367.3476 1-4 NB = 1798.5681 1-4 EEL = 24378.5424 VDWAALS = 29694.1065 EELEC = -311937.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 281277.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195523.5971 EKtot = 49821.8561 EPtot = -245345.4532 BOND = 1438.3529 ANGLE = 3697.2980 DIHED = 5379.9993 1-4 NB = 1783.9264 1-4 EEL = 24437.7221 VDWAALS = 29701.1931 EELEC = -311783.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 281278.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195524.3446 EKtot = 49912.8676 EPtot = -245437.2122 BOND = 1402.4300 ANGLE = 3803.4671 DIHED = 5396.4010 1-4 NB = 1770.5816 1-4 EEL = 24378.9350 VDWAALS = 29911.6723 EELEC = -312100.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 281279.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195526.2463 EKtot = 49764.4209 EPtot = -245290.6672 BOND = 1379.3469 ANGLE = 3741.0597 DIHED = 5413.3959 1-4 NB = 1756.4446 1-4 EEL = 24392.4385 VDWAALS = 29645.2353 EELEC = -311618.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 281280.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195524.2237 EKtot = 49907.2159 EPtot = -245431.4396 BOND = 1441.4454 ANGLE = 3713.1071 DIHED = 5423.1914 1-4 NB = 1778.7477 1-4 EEL = 24425.1324 VDWAALS = 30018.5402 EELEC = -312231.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 281281.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195524.1974 EKtot = 49806.4113 EPtot = -245330.6087 BOND = 1436.5230 ANGLE = 3747.0741 DIHED = 5385.6740 1-4 NB = 1764.5982 1-4 EEL = 24350.3550 VDWAALS = 29993.1657 EELEC = -312007.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 281282.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195523.6545 EKtot = 49764.1636 EPtot = -245287.8180 BOND = 1347.2240 ANGLE = 3729.4740 DIHED = 5450.3156 1-4 NB = 1775.5002 1-4 EEL = 24431.1900 VDWAALS = 29699.7399 EELEC = -311721.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 281283.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195523.9102 EKtot = 49902.9785 EPtot = -245426.8887 BOND = 1358.3460 ANGLE = 3794.3526 DIHED = 5452.2692 1-4 NB = 1749.8763 1-4 EEL = 24352.4091 VDWAALS = 29517.8218 EELEC = -311651.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 281284.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195524.0225 EKtot = 49740.0108 EPtot = -245264.0333 BOND = 1444.4989 ANGLE = 3709.6933 DIHED = 5383.6600 1-4 NB = 1749.7680 1-4 EEL = 24382.2429 VDWAALS = 29698.7168 EELEC = -311632.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 281285.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195526.0886 EKtot = 49859.9443 EPtot = -245386.0330 BOND = 1358.8196 ANGLE = 3745.6455 DIHED = 5399.1226 1-4 NB = 1774.4336 1-4 EEL = 24351.3331 VDWAALS = 29632.7352 EELEC = -311648.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 281286.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195523.6795 EKtot = 49848.7740 EPtot = -245372.4535 BOND = 1373.7828 ANGLE = 3772.7158 DIHED = 5401.1295 1-4 NB = 1798.1724 1-4 EEL = 24397.5581 VDWAALS = 29803.3950 EELEC = -311919.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 281287.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195522.3581 EKtot = 49953.9040 EPtot = -245476.2621 BOND = 1394.7244 ANGLE = 3682.3017 DIHED = 5413.7170 1-4 NB = 1798.7286 1-4 EEL = 24481.9336 VDWAALS = 29837.6268 EELEC = -312085.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 281288.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195524.5429 EKtot = 49941.6060 EPtot = -245466.1489 BOND = 1396.2779 ANGLE = 3696.4705 DIHED = 5450.7428 1-4 NB = 1748.9053 1-4 EEL = 24404.2628 VDWAALS = 29858.8695 EELEC = -312021.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 281289.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195523.4960 EKtot = 49914.3286 EPtot = -245437.8247 BOND = 1398.8526 ANGLE = 3723.2436 DIHED = 5426.3045 1-4 NB = 1727.1255 1-4 EEL = 24430.6140 VDWAALS = 30041.9526 EELEC = -312185.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 281290.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195524.5566 EKtot = 49907.6221 EPtot = -245432.1787 BOND = 1364.9301 ANGLE = 3591.3167 DIHED = 5381.4247 1-4 NB = 1779.0338 1-4 EEL = 24382.0197 VDWAALS = 29887.8432 EELEC = -311818.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 281291.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195522.6223 EKtot = 50023.7568 EPtot = -245546.3791 BOND = 1324.2097 ANGLE = 3690.6928 DIHED = 5405.2382 1-4 NB = 1813.1902 1-4 EEL = 24510.7432 VDWAALS = 30204.4990 EELEC = -312494.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 281292.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195524.0035 EKtot = 49857.4417 EPtot = -245381.4452 BOND = 1423.5079 ANGLE = 3682.7460 DIHED = 5428.9112 1-4 NB = 1772.4490 1-4 EEL = 24461.4157 VDWAALS = 29937.8548 EELEC = -312088.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 281293.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195524.0780 EKtot = 49770.3755 EPtot = -245294.4535 BOND = 1408.3365 ANGLE = 3677.8672 DIHED = 5407.9276 1-4 NB = 1805.5894 1-4 EEL = 24440.9420 VDWAALS = 29479.1488 EELEC = -311514.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 281294.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195523.5639 EKtot = 49770.3293 EPtot = -245293.8932 BOND = 1392.2104 ANGLE = 3652.7410 DIHED = 5390.1714 1-4 NB = 1788.6793 1-4 EEL = 24463.9591 VDWAALS = 29912.7808 EELEC = -311894.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 281295.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195524.0275 EKtot = 49692.1972 EPtot = -245216.2246 BOND = 1408.3442 ANGLE = 3691.3570 DIHED = 5413.8097 1-4 NB = 1785.5654 1-4 EEL = 24382.7615 VDWAALS = 29786.4579 EELEC = -311684.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 281296.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195524.4782 EKtot = 49724.1095 EPtot = -245248.5877 BOND = 1346.8304 ANGLE = 3673.7827 DIHED = 5407.3311 1-4 NB = 1817.5369 1-4 EEL = 24510.8119 VDWAALS = 29772.4080 EELEC = -311777.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 281297.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195524.2722 EKtot = 49868.7147 EPtot = -245392.9869 BOND = 1378.4603 ANGLE = 3722.1183 DIHED = 5410.4051 1-4 NB = 1788.7173 1-4 EEL = 24446.3041 VDWAALS = 29922.1519 EELEC = -312061.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 281298.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195524.3617 EKtot = 50004.7216 EPtot = -245529.0833 BOND = 1385.1443 ANGLE = 3820.5370 DIHED = 5407.5082 1-4 NB = 1744.0104 1-4 EEL = 24346.0500 VDWAALS = 29936.1732 EELEC = -312168.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 281299.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195524.9701 EKtot = 50046.2987 EPtot = -245571.2688 BOND = 1384.7753 ANGLE = 3722.2434 DIHED = 5426.5504 1-4 NB = 1775.7118 1-4 EEL = 24400.2024 VDWAALS = 29501.6937 EELEC = -311782.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 281300.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195525.1408 EKtot = 49851.8107 EPtot = -245376.9515 BOND = 1353.4635 ANGLE = 3690.9220 DIHED = 5390.9427 1-4 NB = 1805.4597 1-4 EEL = 24465.6579 VDWAALS = 30087.3080 EELEC = -312170.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 281301.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195524.4882 EKtot = 50067.6352 EPtot = -245592.1234 BOND = 1395.5628 ANGLE = 3766.0774 DIHED = 5392.6978 1-4 NB = 1795.0810 1-4 EEL = 24373.6797 VDWAALS = 29823.2662 EELEC = -312138.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 281302.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195525.6647 EKtot = 49923.4434 EPtot = -245449.1080 BOND = 1393.4813 ANGLE = 3690.3655 DIHED = 5363.7153 1-4 NB = 1792.2093 1-4 EEL = 24421.9855 VDWAALS = 30001.7252 EELEC = -312112.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 281303.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195523.9940 EKtot = 49832.4901 EPtot = -245356.4842 BOND = 1356.7684 ANGLE = 3743.4516 DIHED = 5441.6764 1-4 NB = 1760.7060 1-4 EEL = 24397.3047 VDWAALS = 30212.8290 EELEC = -312269.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 281304.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195525.8686 EKtot = 50167.3266 EPtot = -245693.1952 BOND = 1375.9851 ANGLE = 3679.1896 DIHED = 5422.2364 1-4 NB = 1763.0277 1-4 EEL = 24437.5788 VDWAALS = 29916.2635 EELEC = -312287.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 281305.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195523.9871 EKtot = 49959.3020 EPtot = -245483.2890 BOND = 1370.7626 ANGLE = 3762.3570 DIHED = 5445.3004 1-4 NB = 1779.4086 1-4 EEL = 24388.2188 VDWAALS = 29826.2155 EELEC = -312055.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 281306.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195523.8781 EKtot = 49932.4607 EPtot = -245456.3388 BOND = 1418.0147 ANGLE = 3768.7506 DIHED = 5403.5805 1-4 NB = 1789.9724 1-4 EEL = 24436.8393 VDWAALS = 29874.8236 EELEC = -312148.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 281307.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195524.1765 EKtot = 50066.3561 EPtot = -245590.5326 BOND = 1405.8149 ANGLE = 3748.6327 DIHED = 5441.9834 1-4 NB = 1769.3701 1-4 EEL = 24403.9973 VDWAALS = 29768.8071 EELEC = -312129.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 281308.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195524.5792 EKtot = 49817.5616 EPtot = -245342.1408 BOND = 1395.4712 ANGLE = 3712.4976 DIHED = 5392.8637 1-4 NB = 1792.9649 1-4 EEL = 24378.1996 VDWAALS = 29807.0722 EELEC = -311821.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 281309.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195523.0538 EKtot = 49724.6179 EPtot = -245247.6717 BOND = 1432.7390 ANGLE = 3705.5783 DIHED = 5378.0564 1-4 NB = 1785.3101 1-4 EEL = 24362.1252 VDWAALS = 29867.6079 EELEC = -311779.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 281310.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195524.1789 EKtot = 49867.2791 EPtot = -245391.4580 BOND = 1388.1495 ANGLE = 3735.5156 DIHED = 5409.5350 1-4 NB = 1771.2135 1-4 EEL = 24398.8693 VDWAALS = 30094.8926 EELEC = -312189.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 281311.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195523.1157 EKtot = 49722.0325 EPtot = -245245.1482 BOND = 1454.1141 ANGLE = 3694.2933 DIHED = 5430.8435 1-4 NB = 1776.9567 1-4 EEL = 24344.5810 VDWAALS = 29573.9484 EELEC = -311519.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 281312.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195524.9651 EKtot = 49795.6825 EPtot = -245320.6476 BOND = 1374.8211 ANGLE = 3738.0141 DIHED = 5418.9166 1-4 NB = 1812.8409 1-4 EEL = 24459.2348 VDWAALS = 29790.9588 EELEC = -311915.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 281313.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195525.8439 EKtot = 49665.5410 EPtot = -245191.3849 BOND = 1366.4946 ANGLE = 3699.7016 DIHED = 5406.5665 1-4 NB = 1779.7899 1-4 EEL = 24393.0292 VDWAALS = 29602.4307 EELEC = -311439.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 281314.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195524.8218 EKtot = 49657.0949 EPtot = -245181.9167 BOND = 1364.0605 ANGLE = 3728.8592 DIHED = 5442.5335 1-4 NB = 1778.8578 1-4 EEL = 24427.2079 VDWAALS = 30426.3401 EELEC = -312349.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 281315.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195525.4104 EKtot = 50140.5415 EPtot = -245665.9519 BOND = 1427.9561 ANGLE = 3687.4902 DIHED = 5415.4822 1-4 NB = 1772.8347 1-4 EEL = 24450.8130 VDWAALS = 30248.4064 EELEC = -312668.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 281316.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195523.3763 EKtot = 49999.7441 EPtot = -245523.1204 BOND = 1360.3015 ANGLE = 3738.8139 DIHED = 5404.4152 1-4 NB = 1798.1034 1-4 EEL = 24405.7629 VDWAALS = 29789.6201 EELEC = -312020.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 281317.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195524.6328 EKtot = 49662.8055 EPtot = -245187.4383 BOND = 1419.4037 ANGLE = 3727.5610 DIHED = 5428.6184 1-4 NB = 1770.1300 1-4 EEL = 24379.4636 VDWAALS = 29910.3863 EELEC = -311823.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 281318.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195523.9001 EKtot = 49975.3849 EPtot = -245499.2851 BOND = 1368.9489 ANGLE = 3771.3323 DIHED = 5392.2590 1-4 NB = 1786.9510 1-4 EEL = 24376.3204 VDWAALS = 30048.0727 EELEC = -312243.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 281319.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195525.7873 EKtot = 50143.2542 EPtot = -245669.0416 BOND = 1396.0733 ANGLE = 3747.7212 DIHED = 5433.9329 1-4 NB = 1795.6561 1-4 EEL = 24389.5063 VDWAALS = 29709.9293 EELEC = -312141.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 281320.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195523.9853 EKtot = 49759.6120 EPtot = -245283.5973 BOND = 1437.1386 ANGLE = 3737.9214 DIHED = 5386.4232 1-4 NB = 1775.4645 1-4 EEL = 24485.0856 VDWAALS = 29957.0227 EELEC = -312062.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 281321.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195524.9385 EKtot = 50047.6217 EPtot = -245572.5602 BOND = 1389.2643 ANGLE = 3722.7663 DIHED = 5366.5586 1-4 NB = 1746.3686 1-4 EEL = 24403.0948 VDWAALS = 30141.5320 EELEC = -312342.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 281322.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195523.8951 EKtot = 49938.2749 EPtot = -245462.1700 BOND = 1354.3656 ANGLE = 3727.2619 DIHED = 5459.8785 1-4 NB = 1787.8421 1-4 EEL = 24437.0615 VDWAALS = 29814.6158 EELEC = -312043.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 281323.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195524.7804 EKtot = 49859.8178 EPtot = -245384.5982 BOND = 1397.4514 ANGLE = 3690.9273 DIHED = 5429.2035 1-4 NB = 1777.5294 1-4 EEL = 24467.1638 VDWAALS = 30120.0585 EELEC = -312266.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 281324.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195523.5797 EKtot = 49816.6678 EPtot = -245340.2475 BOND = 1373.5229 ANGLE = 3697.1130 DIHED = 5413.8555 1-4 NB = 1759.6417 1-4 EEL = 24465.5800 VDWAALS = 29506.7389 EELEC = -311556.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 281325.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195524.3667 EKtot = 49654.4999 EPtot = -245178.8666 BOND = 1364.6419 ANGLE = 3707.9341 DIHED = 5404.6859 1-4 NB = 1776.3291 1-4 EEL = 24382.3306 VDWAALS = 30229.5015 EELEC = -312044.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 281326.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195524.8049 EKtot = 49941.7871 EPtot = -245466.5920 BOND = 1458.8665 ANGLE = 3646.1329 DIHED = 5428.2202 1-4 NB = 1737.8197 1-4 EEL = 24365.8800 VDWAALS = 30174.6492 EELEC = -312278.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 281327.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195523.1739 EKtot = 49689.4578 EPtot = -245212.6317 BOND = 1397.9939 ANGLE = 3715.3209 DIHED = 5406.9392 1-4 NB = 1788.9020 1-4 EEL = 24411.3571 VDWAALS = 29895.6835 EELEC = -311828.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 281328.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195523.3003 EKtot = 49803.7116 EPtot = -245327.0119 BOND = 1389.0398 ANGLE = 3790.7774 DIHED = 5437.6521 1-4 NB = 1773.5118 1-4 EEL = 24400.2323 VDWAALS = 29609.1125 EELEC = -311727.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 281329.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195524.1142 EKtot = 49807.8695 EPtot = -245331.9837 BOND = 1398.3401 ANGLE = 3704.3994 DIHED = 5389.2392 1-4 NB = 1792.8357 1-4 EEL = 24375.6828 VDWAALS = 29645.1545 EELEC = -311637.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 281330.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195526.1994 EKtot = 50015.4724 EPtot = -245541.6718 BOND = 1432.8580 ANGLE = 3723.2854 DIHED = 5391.3427 1-4 NB = 1772.5834 1-4 EEL = 24481.5600 VDWAALS = 30020.9458 EELEC = -312364.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 281331.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195525.1708 EKtot = 49866.0410 EPtot = -245391.2118 BOND = 1336.3455 ANGLE = 3698.1719 DIHED = 5441.2426 1-4 NB = 1802.5347 1-4 EEL = 24386.0695 VDWAALS = 30154.2360 EELEC = -312209.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 281332.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195524.6355 EKtot = 49894.4395 EPtot = -245419.0750 BOND = 1420.5143 ANGLE = 3680.3197 DIHED = 5410.3408 1-4 NB = 1767.8018 1-4 EEL = 24364.9889 VDWAALS = 29883.4001 EELEC = -311946.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 281333.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195524.6617 EKtot = 49980.0082 EPtot = -245504.6699 BOND = 1392.1309 ANGLE = 3710.1442 DIHED = 5433.8443 1-4 NB = 1782.2264 1-4 EEL = 24501.4769 VDWAALS = 29621.3270 EELEC = -311945.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 281334.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.0981 EKtot = 49874.8463 EPtot = -245398.9444 BOND = 1398.9685 ANGLE = 3723.6395 DIHED = 5415.9348 1-4 NB = 1764.3582 1-4 EEL = 24424.2636 VDWAALS = 30008.4337 EELEC = -312134.5427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 281335.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195524.8967 EKtot = 49937.6473 EPtot = -245462.5440 BOND = 1422.1128 ANGLE = 3724.9381 DIHED = 5417.8876 1-4 NB = 1750.1958 1-4 EEL = 24395.9432 VDWAALS = 29970.4227 EELEC = -312144.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 281336.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195524.0023 EKtot = 49972.0699 EPtot = -245496.0723 BOND = 1419.1261 ANGLE = 3715.3013 DIHED = 5396.5569 1-4 NB = 1784.6578 1-4 EEL = 24414.8571 VDWAALS = 30290.3676 EELEC = -312516.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 281337.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195523.7766 EKtot = 49854.9685 EPtot = -245378.7452 BOND = 1447.9562 ANGLE = 3702.3762 DIHED = 5441.0156 1-4 NB = 1760.8545 1-4 EEL = 24411.1173 VDWAALS = 29942.3683 EELEC = -312084.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 281338.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195524.3001 EKtot = 49959.5135 EPtot = -245483.8136 BOND = 1407.3901 ANGLE = 3701.5871 DIHED = 5395.5185 1-4 NB = 1792.2429 1-4 EEL = 24338.6826 VDWAALS = 29815.5119 EELEC = -311934.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 281339.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195525.5838 EKtot = 49794.4244 EPtot = -245320.0082 BOND = 1426.1948 ANGLE = 3714.4210 DIHED = 5392.2376 1-4 NB = 1796.8039 1-4 EEL = 24433.1185 VDWAALS = 30064.9678 EELEC = -312147.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 281340.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195524.7150 EKtot = 49806.2425 EPtot = -245330.9575 BOND = 1371.5028 ANGLE = 3696.6813 DIHED = 5433.8688 1-4 NB = 1788.2267 1-4 EEL = 24392.3528 VDWAALS = 29452.0196 EELEC = -311465.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 281341.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195523.4552 EKtot = 49918.1194 EPtot = -245441.5746 BOND = 1391.3076 ANGLE = 3619.1487 DIHED = 5382.5305 1-4 NB = 1804.9297 1-4 EEL = 24471.3507 VDWAALS = 29506.2884 EELEC = -311617.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 281342.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195523.4937 EKtot = 49861.9027 EPtot = -245385.3964 BOND = 1401.8562 ANGLE = 3656.4058 DIHED = 5454.2028 1-4 NB = 1753.5866 1-4 EEL = 24466.4447 VDWAALS = 29603.6438 EELEC = -311721.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 281343.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195524.5765 EKtot = 49701.4498 EPtot = -245226.0264 BOND = 1419.0377 ANGLE = 3641.4881 DIHED = 5369.6433 1-4 NB = 1808.8392 1-4 EEL = 24461.8531 VDWAALS = 29874.7619 EELEC = -311801.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 281344.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195524.8631 EKtot = 49774.1343 EPtot = -245298.9974 BOND = 1347.1672 ANGLE = 3784.5499 DIHED = 5401.8835 1-4 NB = 1755.3259 1-4 EEL = 24410.1464 VDWAALS = 29856.0204 EELEC = -311854.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 281345.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195524.1041 EKtot = 49805.6932 EPtot = -245329.7973 BOND = 1369.3348 ANGLE = 3762.0529 DIHED = 5339.4659 1-4 NB = 1788.3906 1-4 EEL = 24381.4656 VDWAALS = 29388.4149 EELEC = -311358.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 281346.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195524.7790 EKtot = 49956.6299 EPtot = -245481.4089 BOND = 1420.5779 ANGLE = 3665.9278 DIHED = 5399.7751 1-4 NB = 1767.2272 1-4 EEL = 24411.4422 VDWAALS = 29433.0990 EELEC = -311579.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 281347.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195523.8142 EKtot = 49772.6857 EPtot = -245296.4999 BOND = 1362.3269 ANGLE = 3765.6156 DIHED = 5332.9143 1-4 NB = 1802.5484 1-4 EEL = 24370.3334 VDWAALS = 29442.2693 EELEC = -311372.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 281348.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195524.3541 EKtot = 49804.4691 EPtot = -245328.8232 BOND = 1406.5169 ANGLE = 3711.0022 DIHED = 5396.4296 1-4 NB = 1786.6697 1-4 EEL = 24419.0195 VDWAALS = 30050.5996 EELEC = -312099.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 281349.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195523.6893 EKtot = 49878.4351 EPtot = -245402.1243 BOND = 1371.0280 ANGLE = 3741.0425 DIHED = 5373.7004 1-4 NB = 1815.1877 1-4 EEL = 24476.4000 VDWAALS = 30180.9606 EELEC = -312360.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 281350.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195522.8335 EKtot = 49985.1909 EPtot = -245508.0244 BOND = 1372.2419 ANGLE = 3671.8010 DIHED = 5374.7369 1-4 NB = 1793.5288 1-4 EEL = 24447.0741 VDWAALS = 29668.2183 EELEC = -311835.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 281351.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -195523.7818 EKtot = 49644.4024 EPtot = -245168.1842 BOND = 1349.0461 ANGLE = 3746.3603 DIHED = 5400.6564 1-4 NB = 1811.8077 1-4 EEL = 24472.7678 VDWAALS = 30304.2972 EELEC = -312253.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 281352.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195521.9082 EKtot = 49836.5452 EPtot = -245358.4534 BOND = 1395.9979 ANGLE = 3633.9623 DIHED = 5434.6491 1-4 NB = 1786.0059 1-4 EEL = 24402.8184 VDWAALS = 29364.5111 EELEC = -311376.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 281353.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195522.3878 EKtot = 50023.2169 EPtot = -245545.6047 BOND = 1389.7819 ANGLE = 3740.1784 DIHED = 5385.8570 1-4 NB = 1760.8355 1-4 EEL = 24408.9155 VDWAALS = 30199.3087 EELEC = -312430.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 281354.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195524.0853 EKtot = 49951.7938 EPtot = -245475.8791 BOND = 1374.6659 ANGLE = 3632.0705 DIHED = 5438.8981 1-4 NB = 1806.0107 1-4 EEL = 24439.1264 VDWAALS = 30127.8254 EELEC = -312294.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 281355.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195525.6103 EKtot = 49825.8800 EPtot = -245351.4902 BOND = 1442.8783 ANGLE = 3697.3850 DIHED = 5443.3633 1-4 NB = 1800.1805 1-4 EEL = 24475.2091 VDWAALS = 29419.7928 EELEC = -311630.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 281356.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195524.0090 EKtot = 49993.4349 EPtot = -245517.4439 BOND = 1371.1647 ANGLE = 3733.5670 DIHED = 5413.9907 1-4 NB = 1776.7211 1-4 EEL = 24469.1134 VDWAALS = 29985.1172 EELEC = -312267.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 281357.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195523.7138 EKtot = 49887.6304 EPtot = -245411.3442 BOND = 1401.2667 ANGLE = 3711.9701 DIHED = 5410.9330 1-4 NB = 1757.0167 1-4 EEL = 24474.2039 VDWAALS = 29995.5519 EELEC = -312162.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 281358.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195523.5456 EKtot = 49619.7749 EPtot = -245143.3205 BOND = 1344.5351 ANGLE = 3777.9602 DIHED = 5383.2211 1-4 NB = 1786.5954 1-4 EEL = 24477.7991 VDWAALS = 29787.5690 EELEC = -311701.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 281359.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195523.2225 EKtot = 49737.7437 EPtot = -245260.9662 BOND = 1413.9993 ANGLE = 3737.4864 DIHED = 5413.0847 1-4 NB = 1765.7178 1-4 EEL = 24440.2585 VDWAALS = 29876.2896 EELEC = -311907.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 281360.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195524.8783 EKtot = 49900.2538 EPtot = -245425.1321 BOND = 1387.3861 ANGLE = 3740.7733 DIHED = 5421.9697 1-4 NB = 1788.2493 1-4 EEL = 24448.0816 VDWAALS = 30181.6498 EELEC = -312393.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 281361.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195525.6150 EKtot = 50088.9422 EPtot = -245614.5572 BOND = 1412.7865 ANGLE = 3721.5882 DIHED = 5415.2031 1-4 NB = 1760.2833 1-4 EEL = 24469.7848 VDWAALS = 29474.6557 EELEC = -311868.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 281362.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195526.4337 EKtot = 50031.5150 EPtot = -245557.9486 BOND = 1329.4497 ANGLE = 3725.2360 DIHED = 5367.6584 1-4 NB = 1848.1739 1-4 EEL = 24484.5592 VDWAALS = 29933.0348 EELEC = -312246.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 281363.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195524.9599 EKtot = 50177.4308 EPtot = -245702.3907 BOND = 1395.2631 ANGLE = 3625.2842 DIHED = 5358.8497 1-4 NB = 1799.5154 1-4 EEL = 24449.6281 VDWAALS = 29973.4034 EELEC = -312304.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 281364.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195524.0384 EKtot = 49872.1572 EPtot = -245396.1955 BOND = 1364.8981 ANGLE = 3722.9402 DIHED = 5399.0461 1-4 NB = 1817.2933 1-4 EEL = 24470.2514 VDWAALS = 29984.7728 EELEC = -312155.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 281365.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.7259 EKtot = 49824.4680 EPtot = -245348.1939 BOND = 1427.1529 ANGLE = 3659.4832 DIHED = 5441.7570 1-4 NB = 1790.5893 1-4 EEL = 24440.2592 VDWAALS = 29906.4158 EELEC = -312013.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 281366.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.5063 EKtot = 49824.5535 EPtot = -245348.0598 BOND = 1399.6292 ANGLE = 3659.4453 DIHED = 5437.6100 1-4 NB = 1794.5922 1-4 EEL = 24422.8401 VDWAALS = 29619.2394 EELEC = -311681.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 281367.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195524.0952 EKtot = 49778.5213 EPtot = -245302.6165 BOND = 1404.9978 ANGLE = 3764.9210 DIHED = 5374.1721 1-4 NB = 1796.3898 1-4 EEL = 24440.1980 VDWAALS = 29449.7195 EELEC = -311533.0146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 281368.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195526.0989 EKtot = 49795.5385 EPtot = -245321.6374 BOND = 1394.6856 ANGLE = 3705.3080 DIHED = 5385.0563 1-4 NB = 1768.2170 1-4 EEL = 24392.7955 VDWAALS = 29811.0549 EELEC = -311778.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 281369.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195523.4372 EKtot = 49813.6996 EPtot = -245337.1368 BOND = 1409.1634 ANGLE = 3673.8084 DIHED = 5375.6080 1-4 NB = 1805.9050 1-4 EEL = 24458.4506 VDWAALS = 29966.2345 EELEC = -312026.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 281370.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195524.4839 EKtot = 50039.3638 EPtot = -245563.8477 BOND = 1398.7928 ANGLE = 3661.8836 DIHED = 5437.3213 1-4 NB = 1800.4949 1-4 EEL = 24404.5226 VDWAALS = 29698.6112 EELEC = -311965.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 281371.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195524.0363 EKtot = 49811.6609 EPtot = -245335.6971 BOND = 1395.3887 ANGLE = 3693.4808 DIHED = 5401.6624 1-4 NB = 1805.8491 1-4 EEL = 24456.5105 VDWAALS = 29755.6267 EELEC = -311844.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 281372.000 TEMP(K) = 304.69 PRESS = 0.0 Etot = -195524.5011 EKtot = 50241.9626 EPtot = -245766.4636 BOND = 1385.7901 ANGLE = 3724.9686 DIHED = 5348.4154 1-4 NB = 1790.4134 1-4 EEL = 24445.8641 VDWAALS = 30153.4075 EELEC = -312615.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 281373.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195525.5001 EKtot = 49900.6804 EPtot = -245426.1805 BOND = 1365.7023 ANGLE = 3707.2355 DIHED = 5378.5220 1-4 NB = 1788.5945 1-4 EEL = 24444.5976 VDWAALS = 29670.6482 EELEC = -311781.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 281374.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.9675 EKtot = 49753.8132 EPtot = -245278.7806 BOND = 1334.5187 ANGLE = 3702.8049 DIHED = 5389.6023 1-4 NB = 1799.4874 1-4 EEL = 24472.2128 VDWAALS = 30127.5958 EELEC = -312105.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 281375.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195524.3672 EKtot = 49959.6677 EPtot = -245484.0348 BOND = 1354.4175 ANGLE = 3749.2799 DIHED = 5411.6102 1-4 NB = 1785.3577 1-4 EEL = 24532.7020 VDWAALS = 30221.1983 EELEC = -312538.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 281376.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195523.6579 EKtot = 49886.1182 EPtot = -245409.7761 BOND = 1391.7104 ANGLE = 3733.2949 DIHED = 5436.7389 1-4 NB = 1794.0381 1-4 EEL = 24487.7987 VDWAALS = 29553.6899 EELEC = -311807.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 281377.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.0604 EKtot = 49882.4568 EPtot = -245408.5172 BOND = 1362.1705 ANGLE = 3676.4126 DIHED = 5423.3156 1-4 NB = 1786.0881 1-4 EEL = 24407.2261 VDWAALS = 30187.1187 EELEC = -312250.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 281378.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195523.7386 EKtot = 49892.2185 EPtot = -245415.9571 BOND = 1389.0757 ANGLE = 3740.6150 DIHED = 5428.5761 1-4 NB = 1804.3097 1-4 EEL = 24468.9988 VDWAALS = 29947.8102 EELEC = -312195.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 281379.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195522.8445 EKtot = 49968.6604 EPtot = -245491.5049 BOND = 1412.4329 ANGLE = 3714.9517 DIHED = 5408.7657 1-4 NB = 1759.3189 1-4 EEL = 24390.3321 VDWAALS = 29683.2107 EELEC = -311860.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 281380.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195525.4490 EKtot = 50064.2442 EPtot = -245589.6931 BOND = 1423.5522 ANGLE = 3678.0622 DIHED = 5391.1742 1-4 NB = 1791.7921 1-4 EEL = 24410.5664 VDWAALS = 29759.7827 EELEC = -312044.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 281381.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195525.0213 EKtot = 49944.3607 EPtot = -245469.3820 BOND = 1361.6532 ANGLE = 3657.1357 DIHED = 5396.2484 1-4 NB = 1836.0114 1-4 EEL = 24534.6143 VDWAALS = 30198.3571 EELEC = -312453.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 281382.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195526.5728 EKtot = 50005.9325 EPtot = -245532.5052 BOND = 1411.9712 ANGLE = 3741.9141 DIHED = 5389.2690 1-4 NB = 1763.7908 1-4 EEL = 24451.9914 VDWAALS = 30112.0628 EELEC = -312403.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 281383.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195525.2336 EKtot = 49934.6563 EPtot = -245459.8899 BOND = 1391.9407 ANGLE = 3714.1089 DIHED = 5398.3260 1-4 NB = 1813.6464 1-4 EEL = 24474.9360 VDWAALS = 29500.7772 EELEC = -311753.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 281384.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195524.7336 EKtot = 49881.9828 EPtot = -245406.7164 BOND = 1459.5331 ANGLE = 3671.3333 DIHED = 5393.1604 1-4 NB = 1774.0207 1-4 EEL = 24418.3818 VDWAALS = 29447.3324 EELEC = -311570.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 281385.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195526.3884 EKtot = 50121.6539 EPtot = -245648.0423 BOND = 1420.2279 ANGLE = 3674.0110 DIHED = 5389.3695 1-4 NB = 1785.0104 1-4 EEL = 24470.4722 VDWAALS = 30184.0123 EELEC = -312571.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 281386.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195525.7641 EKtot = 50134.7807 EPtot = -245660.5449 BOND = 1323.4915 ANGLE = 3727.9262 DIHED = 5373.6369 1-4 NB = 1786.3546 1-4 EEL = 24374.5681 VDWAALS = 29800.2918 EELEC = -312046.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 281387.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195524.2323 EKtot = 49719.0414 EPtot = -245243.2737 BOND = 1411.5395 ANGLE = 3766.1330 DIHED = 5405.4562 1-4 NB = 1806.2444 1-4 EEL = 24469.4507 VDWAALS = 29439.7120 EELEC = -311541.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 281388.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195525.0585 EKtot = 50051.5844 EPtot = -245576.6429 BOND = 1353.7532 ANGLE = 3696.0461 DIHED = 5378.6444 1-4 NB = 1769.6010 1-4 EEL = 24471.8904 VDWAALS = 30369.5325 EELEC = -312616.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 281389.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195526.0181 EKtot = 49898.3431 EPtot = -245424.3612 BOND = 1360.2252 ANGLE = 3709.5618 DIHED = 5370.0670 1-4 NB = 1800.2701 1-4 EEL = 24496.7460 VDWAALS = 29856.7305 EELEC = -312017.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 281390.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195524.3369 EKtot = 49981.4656 EPtot = -245505.8025 BOND = 1400.0560 ANGLE = 3735.0799 DIHED = 5441.5416 1-4 NB = 1774.5563 1-4 EEL = 24431.0287 VDWAALS = 29944.6985 EELEC = -312232.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 281391.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195526.1727 EKtot = 49739.4346 EPtot = -245265.6073 BOND = 1387.3498 ANGLE = 3678.5715 DIHED = 5437.5603 1-4 NB = 1787.2890 1-4 EEL = 24368.1251 VDWAALS = 29838.1459 EELEC = -311762.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 281392.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195525.1416 EKtot = 49816.1608 EPtot = -245341.3024 BOND = 1421.0176 ANGLE = 3712.6337 DIHED = 5408.9560 1-4 NB = 1763.0335 1-4 EEL = 24473.1265 VDWAALS = 29892.1798 EELEC = -312012.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 281393.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.8890 EKtot = 49886.0876 EPtot = -245410.9766 BOND = 1401.9623 ANGLE = 3707.7390 DIHED = 5428.9306 1-4 NB = 1768.3495 1-4 EEL = 24454.2786 VDWAALS = 30158.1819 EELEC = -312330.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 281394.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.5221 EKtot = 49946.7361 EPtot = -245472.2582 BOND = 1432.5989 ANGLE = 3730.0186 DIHED = 5415.0855 1-4 NB = 1777.5708 1-4 EEL = 24401.7445 VDWAALS = 30361.9825 EELEC = -312591.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 281395.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195524.6768 EKtot = 49791.1765 EPtot = -245315.8532 BOND = 1352.8777 ANGLE = 3833.0027 DIHED = 5408.7027 1-4 NB = 1785.4678 1-4 EEL = 24377.4785 VDWAALS = 29447.2558 EELEC = -311520.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 281396.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195525.1254 EKtot = 49822.7849 EPtot = -245347.9103 BOND = 1405.1666 ANGLE = 3753.3817 DIHED = 5418.9906 1-4 NB = 1795.9837 1-4 EEL = 24351.2813 VDWAALS = 29593.5548 EELEC = -311666.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 281397.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195525.6402 EKtot = 50053.5965 EPtot = -245579.2367 BOND = 1422.2216 ANGLE = 3676.8943 DIHED = 5353.3735 1-4 NB = 1788.4720 1-4 EEL = 24398.5854 VDWAALS = 29872.7181 EELEC = -312091.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 281398.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195527.2711 EKtot = 49999.3939 EPtot = -245526.6650 BOND = 1370.3179 ANGLE = 3693.7862 DIHED = 5383.0841 1-4 NB = 1769.6128 1-4 EEL = 24490.8687 VDWAALS = 29654.8623 EELEC = -311889.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 281399.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195524.8769 EKtot = 49926.3180 EPtot = -245451.1949 BOND = 1385.3848 ANGLE = 3736.6943 DIHED = 5387.6644 1-4 NB = 1780.6712 1-4 EEL = 24452.4518 VDWAALS = 29935.1107 EELEC = -312129.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 281400.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195524.2593 EKtot = 49691.8135 EPtot = -245216.0728 BOND = 1443.0658 ANGLE = 3716.1119 DIHED = 5394.3175 1-4 NB = 1781.2702 1-4 EEL = 24417.9078 VDWAALS = 29991.5001 EELEC = -311960.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 281400.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195525.3620 EKtot = 49918.2117 EPtot = -245443.5737 BOND = 1399.1860 ANGLE = 3721.3912 DIHED = 5398.7599 1-4 NB = 1784.6378 1-4 EEL = 24416.6027 VDWAALS = 29898.5341 EELEC = -312062.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 281400.000 TEMP(K) = 0.82 PRESS = 0.0 Etot = 1.0334 EKtot = 135.9313 EPtot = 136.2297 BOND = 29.8438 ANGLE = 45.3698 DIHED = 24.5241 1-4 NB = 18.0289 1-4 EEL = 43.0975 VDWAALS = 231.2507 EELEC = 288.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1992 Ewald error estimate: 0.6038E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7071.62 34.13 | Nonbond 13135.65 63.39 | Bond 3.55 0.02 | Angle 33.86 0.16 | Dihedral 132.97 0.64 | Shake 111.40 0.54 | RunMD 232.09 1.12 | Other 1.07 0.01 | ------------------------------ | Total 20722.21 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 484.90 2.34 | Build List 573.65 2.77 | --------------------------------- | Total 1058.55 5.11 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7298.40 35.22 | Exclude Masked 165.79 0.80 | Other 774.54 3.74 | --------------------------------- | Total 8238.73 39.76 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 210.38 1.02 | Grid Charges 197.91 0.96 | Scalar Sum 967.76 4.67 | Gradient Sum 300.09 1.45 | FFT 2128.45 10.27 | --------------------------------- | Total 3804.59 18.36 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.52 0.13 | Image Reassign 6.76 0.03 | FFT Reassign 0.03 0.00 | ------------------------------------ | Total 33.31 0.16 | Master Setup CPU time: 0.68 seconds | Master NonSetup CPU time: 21819.41 seconds | Master Total CPU time: 21820.10 seconds 6.06 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 21939 seconds | Master Total wall time: 21940 seconds 6.09 hours